Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1844. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\ part iii\sanjay\am1semi_optfreq_endo_product4.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq 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; ----------------------------- am1semi_optfreq_endo_product4 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.58329 -0.11715 -0.19872 C 0.92058 0.0928 0.08775 C -0.36207 2.33069 0.00013 C -1.35054 1.18383 0.10301 H -0.62831 -0.36298 -1.23912 H -1.03467 -0.89878 0.37592 H -2.18158 1.24356 -0.56834 H -1.70622 1.21244 1.11176 C 1.35006 0.89121 -1.16333 H 2.41197 0.96809 -1.26985 C 0.65919 2.25444 -1.15398 H 1.33919 3.05087 -0.93441 H -0.89321 3.25883 -0.03674 H 1.43374 -0.84567 0.11659 C 0.59606 2.27491 1.21387 H 1.41053 2.91502 0.94592 H 0.16362 2.60959 2.13359 C 1.06929 0.81383 1.42057 H 2.06413 0.83545 1.81393 H 0.43198 0.28258 2.09623 C 0.7755 0.22367 -2.42239 C 0.03468 2.31745 -2.5467 O -0.29142 0.98335 -3.02796 O 1.2277 -0.84434 -2.91071 O -0.17277 3.37933 -3.18931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5452 estimate D2E/DX2 ! ! R2 R(1,4) 1.5402 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) 1.545 estimate D2E/DX2 ! ! R6 R(2,14) 1.07 estimate D2E/DX2 ! ! R7 R(2,18) 1.5226 estimate D2E/DX2 ! ! R8 R(3,4) 1.5175 estimate D2E/DX2 ! ! R9 R(3,11) 1.543 estimate D2E/DX2 ! ! R10 R(3,13) 1.07 estimate D2E/DX2 ! ! R11 R(3,15) 1.5474 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) 1.5283 estimate D2E/DX2 ! ! R16 R(9,21) 1.5365 estimate D2E/DX2 ! ! R17 R(11,12) 1.07 estimate D2E/DX2 ! ! R18 R(11,22) 1.5276 estimate D2E/DX2 ! ! R19 R(15,16) 1.07 estimate D2E/DX2 ! ! R20 R(15,17) 1.07 estimate D2E/DX2 ! ! R21 R(15,18) 1.5497 estimate D2E/DX2 ! ! R22 R(18,19) 1.07 estimate D2E/DX2 ! ! R23 R(18,20) 1.07 estimate D2E/DX2 ! ! R24 R(21,23) 1.443 estimate D2E/DX2 ! ! R25 R(21,24) 1.2584 estimate D2E/DX2 ! ! R26 R(22,23) 1.4553 estimate D2E/DX2 ! ! R27 R(22,25) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4949 estimate D2E/DX2 ! ! A2 A(2,1,5) 104.6212 estimate D2E/DX2 ! ! A3 A(2,1,6) 114.2209 estimate D2E/DX2 ! ! A4 A(4,1,5) 111.3202 estimate D2E/DX2 ! ! A5 A(4,1,6) 107.5582 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.6706 estimate D2E/DX2 ! ! A7 A(1,2,9) 100.9897 estimate D2E/DX2 ! ! A8 A(1,2,14) 110.645 estimate D2E/DX2 ! ! A9 A(1,2,18) 108.7637 estimate D2E/DX2 ! ! A10 A(9,2,14) 109.9833 estimate D2E/DX2 ! ! A11 A(9,2,18) 115.9095 estimate D2E/DX2 ! ! A12 A(14,2,18) 110.1757 estimate D2E/DX2 ! ! A13 A(4,3,11) 116.3901 estimate D2E/DX2 ! ! A14 A(4,3,13) 109.5449 estimate D2E/DX2 ! ! A15 A(4,3,15) 108.8387 estimate D2E/DX2 ! ! A16 A(11,3,13) 110.2211 estimate D2E/DX2 ! ! A17 A(11,3,15) 100.0841 estimate D2E/DX2 ! ! A18 A(13,3,15) 111.4485 estimate D2E/DX2 ! ! A19 A(1,4,3) 107.4935 estimate D2E/DX2 ! ! A20 A(1,4,7) 108.1275 estimate D2E/DX2 ! ! A21 A(1,4,8) 111.8919 estimate D2E/DX2 ! ! A22 A(3,4,7) 114.9089 estimate D2E/DX2 ! ! A23 A(3,4,8) 105.0836 estimate D2E/DX2 ! ! A24 A(7,4,8) 109.3804 estimate D2E/DX2 ! ! A25 A(2,9,10) 113.1799 estimate D2E/DX2 ! ! A26 A(2,9,11) 109.2886 estimate D2E/DX2 ! ! A27 A(2,9,21) 109.5767 estimate D2E/DX2 ! ! A28 A(10,9,11) 112.6523 estimate D2E/DX2 ! ! A29 A(10,9,21) 108.7083 estimate D2E/DX2 ! ! A30 A(11,9,21) 102.9138 estimate D2E/DX2 ! ! A31 A(3,11,9) 110.356 estimate D2E/DX2 ! ! A32 A(3,11,12) 103.318 estimate D2E/DX2 ! ! A33 A(3,11,22) 114.1609 estimate D2E/DX2 ! ! A34 A(9,11,12) 112.2034 estimate D2E/DX2 ! ! A35 A(9,11,22) 102.4752 estimate D2E/DX2 ! ! A36 A(12,11,22) 114.594 estimate D2E/DX2 ! ! A37 A(3,15,16) 104.6751 estimate D2E/DX2 ! ! A38 A(3,15,17) 114.3749 estimate D2E/DX2 ! ! A39 A(3,15,18) 109.1296 estimate D2E/DX2 ! ! A40 A(16,15,17) 109.6192 estimate D2E/DX2 ! ! A41 A(16,15,18) 111.4069 estimate D2E/DX2 ! ! A42 A(17,15,18) 107.6784 estimate D2E/DX2 ! ! A43 A(2,18,15) 107.4513 estimate D2E/DX2 ! ! A44 A(2,18,19) 114.9717 estimate D2E/DX2 ! ! A45 A(2,18,20) 105.0383 estimate D2E/DX2 ! ! A46 A(15,18,19) 108.2949 estimate D2E/DX2 ! ! A47 A(15,18,20) 111.7433 estimate D2E/DX2 ! ! A48 A(19,18,20) 109.37 estimate D2E/DX2 ! ! A49 A(9,21,23) 113.057 estimate D2E/DX2 ! ! A50 A(9,21,24) 123.5255 estimate D2E/DX2 ! ! A51 A(23,21,24) 123.3439 estimate D2E/DX2 ! ! A52 A(11,22,23) 110.8116 estimate D2E/DX2 ! ! A53 A(11,22,25) 124.5938 estimate D2E/DX2 ! ! A54 A(23,22,25) 124.5943 estimate D2E/DX2 ! ! A55 A(21,23,22) 100.2631 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -77.3274 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 166.2373 estimate D2E/DX2 ! ! D3 D(4,1,2,18) 45.089 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 42.0759 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -74.3594 estimate D2E/DX2 ! ! D6 D(5,1,2,18) 164.4924 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 161.9975 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 45.5622 estimate D2E/DX2 ! ! D9 D(6,1,2,18) -75.5861 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 23.5242 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 148.1243 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -91.3545 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -91.6658 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 32.9343 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 153.4555 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 148.1692 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -87.2307 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 33.2905 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -167.8301 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 65.748 estimate D2E/DX2 ! ! D21 D(1,2,9,21) -46.3234 estimate D2E/DX2 ! ! D22 D(14,2,9,10) -50.9073 estimate D2E/DX2 ! ! D23 D(14,2,9,11) -177.3293 estimate D2E/DX2 ! ! D24 D(14,2,9,21) 70.5993 estimate D2E/DX2 ! ! D25 D(18,2,9,10) 74.8713 estimate D2E/DX2 ! ! D26 D(18,2,9,11) -51.5506 estimate D2E/DX2 ! ! D27 D(18,2,9,21) -163.622 estimate D2E/DX2 ! ! D28 D(1,2,18,15) -71.2538 estimate D2E/DX2 ! ! D29 D(1,2,18,19) 168.1231 estimate D2E/DX2 ! ! D30 D(1,2,18,20) 47.8604 estimate D2E/DX2 ! ! D31 D(9,2,18,15) 41.6298 estimate D2E/DX2 ! ! D32 D(9,2,18,19) -78.9933 estimate D2E/DX2 ! ! D33 D(9,2,18,20) 160.744 estimate D2E/DX2 ! ! D34 D(14,2,18,15) 167.3106 estimate D2E/DX2 ! ! D35 D(14,2,18,19) 46.6876 estimate D2E/DX2 ! ! D36 D(14,2,18,20) -73.5751 estimate D2E/DX2 ! ! D37 D(11,3,4,1) 40.2999 estimate D2E/DX2 ! ! D38 D(11,3,4,7) -80.1002 estimate D2E/DX2 ! ! D39 D(11,3,4,8) 159.6293 estimate D2E/DX2 ! ! D40 D(13,3,4,1) 166.1449 estimate D2E/DX2 ! ! D41 D(13,3,4,7) 45.7448 estimate D2E/DX2 ! ! D42 D(13,3,4,8) -74.5257 estimate D2E/DX2 ! ! D43 D(15,3,4,1) -71.7749 estimate D2E/DX2 ! ! D44 D(15,3,4,7) 167.8249 estimate D2E/DX2 ! ! D45 D(15,3,4,8) 47.5545 estimate D2E/DX2 ! ! D46 D(4,3,11,9) -50.5314 estimate D2E/DX2 ! ! D47 D(4,3,11,12) -170.6662 estimate D2E/DX2 ! ! D48 D(4,3,11,22) 64.238 estimate D2E/DX2 ! ! D49 D(13,3,11,9) -176.0358 estimate D2E/DX2 ! ! D50 D(13,3,11,12) 63.8294 estimate D2E/DX2 ! ! D51 D(13,3,11,22) -61.2663 estimate D2E/DX2 ! ! D52 D(15,3,11,9) 66.493 estimate D2E/DX2 ! ! D53 D(15,3,11,12) -53.6418 estimate D2E/DX2 ! ! D54 D(15,3,11,22) -178.7376 estimate D2E/DX2 ! ! D55 D(4,3,15,16) 164.6947 estimate D2E/DX2 ! ! D56 D(4,3,15,17) -75.3244 estimate D2E/DX2 ! ! D57 D(4,3,15,18) 45.3419 estimate D2E/DX2 ! ! D58 D(11,3,15,16) 42.1686 estimate D2E/DX2 ! ! D59 D(11,3,15,17) 162.1495 estimate D2E/DX2 ! ! D60 D(11,3,15,18) -77.1842 estimate D2E/DX2 ! ! D61 D(13,3,15,16) -74.3864 estimate D2E/DX2 ! ! D62 D(13,3,15,17) 45.5945 estimate D2E/DX2 ! ! D63 D(13,3,15,18) 166.2608 estimate D2E/DX2 ! ! D64 D(2,9,11,3) -6.6161 estimate D2E/DX2 ! ! D65 D(2,9,11,12) 108.0176 estimate D2E/DX2 ! ! D66 D(2,9,11,22) -128.568 estimate D2E/DX2 ! ! D67 D(10,9,11,3) -133.3386 estimate D2E/DX2 ! ! D68 D(10,9,11,12) -18.7049 estimate D2E/DX2 ! ! D69 D(10,9,11,22) 104.7095 estimate D2E/DX2 ! ! D70 D(21,9,11,3) 109.7721 estimate D2E/DX2 ! ! D71 D(21,9,11,12) -135.5942 estimate D2E/DX2 ! ! D72 D(21,9,11,22) -12.1798 estimate D2E/DX2 ! ! D73 D(2,9,21,23) 108.5034 estimate D2E/DX2 ! ! D74 D(2,9,21,24) -74.5288 estimate D2E/DX2 ! ! D75 D(10,9,21,23) -127.3368 estimate D2E/DX2 ! ! D76 D(10,9,21,24) 49.631 estimate D2E/DX2 ! ! D77 D(11,9,21,23) -7.679 estimate D2E/DX2 ! ! D78 D(11,9,21,24) 169.2888 estimate D2E/DX2 ! ! D79 D(3,11,22,23) -89.9279 estimate D2E/DX2 ! ! D80 D(3,11,22,25) 89.9055 estimate D2E/DX2 ! ! D81 D(9,11,22,23) 29.3941 estimate D2E/DX2 ! ! D82 D(9,11,22,25) -150.7725 estimate D2E/DX2 ! ! D83 D(12,11,22,23) 151.1912 estimate D2E/DX2 ! ! D84 D(12,11,22,25) -28.9754 estimate D2E/DX2 ! ! D85 D(3,15,18,2) 23.2182 estimate D2E/DX2 ! ! D86 D(3,15,18,19) 147.9708 estimate D2E/DX2 ! ! D87 D(3,15,18,20) -91.5024 estimate D2E/DX2 ! ! D88 D(16,15,18,2) -91.869 estimate D2E/DX2 ! ! D89 D(16,15,18,19) 32.8837 estimate D2E/DX2 ! ! D90 D(16,15,18,20) 153.4105 estimate D2E/DX2 ! ! D91 D(17,15,18,2) 147.9009 estimate D2E/DX2 ! ! D92 D(17,15,18,19) -87.3464 estimate D2E/DX2 ! ! D93 D(17,15,18,20) 33.1804 estimate D2E/DX2 ! ! D94 D(9,21,23,22) 24.659 estimate D2E/DX2 ! ! D95 D(24,21,23,22) -152.3151 estimate D2E/DX2 ! ! D96 D(11,22,23,21) -33.172 estimate D2E/DX2 ! ! D97 D(25,22,23,21) 146.9946 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 150 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583286 -0.117150 -0.198717 2 6 0 0.920583 0.092804 0.087749 3 6 0 -0.362071 2.330691 0.000131 4 6 0 -1.350537 1.183833 0.103008 5 1 0 -0.628310 -0.362980 -1.239121 6 1 0 -1.034674 -0.898775 0.375922 7 1 0 -2.181578 1.243558 -0.568336 8 1 0 -1.706219 1.212440 1.111756 9 6 0 1.350064 0.891206 -1.163326 10 1 0 2.411969 0.968093 -1.269846 11 6 0 0.659192 2.254438 -1.153982 12 1 0 1.339186 3.050865 -0.934411 13 1 0 -0.893206 3.258827 -0.036738 14 1 0 1.433744 -0.845670 0.116587 15 6 0 0.596058 2.274909 1.213873 16 1 0 1.410531 2.915017 0.945924 17 1 0 0.163619 2.609586 2.133594 18 6 0 1.069289 0.813829 1.420569 19 1 0 2.064126 0.835452 1.813928 20 1 0 0.431981 0.282585 2.096231 21 6 0 0.775496 0.223667 -2.422389 22 6 0 0.034681 2.317446 -2.546703 23 8 0 -0.291418 0.983353 -3.027965 24 8 0 1.227697 -0.844336 -2.910708 25 8 0 -0.172769 3.379327 -3.189310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545239 0.000000 3 C 2.465848 2.580895 0.000000 4 C 1.540218 2.519635 1.517541 0.000000 5 H 1.070000 2.089831 2.976994 2.171533 0.000000 6 H 1.070000 2.211177 3.320101 2.124032 1.749450 7 H 2.131357 3.373142 2.194451 1.070000 2.333143 8 H 2.178561 3.033523 2.071939 1.070000 3.028277 9 C 2.384344 1.545021 2.521341 2.997079 2.343649 10 H 3.361045 2.198507 3.341379 4.010951 3.319036 11 C 2.842659 2.506568 1.542974 2.601005 2.918182 12 H 3.778024 3.157557 2.070337 3.434626 3.951990 13 H 3.394041 3.650895 1.070000 2.129385 3.825360 14 H 2.167618 1.070000 3.650724 3.445474 2.514558 15 C 3.017981 2.476904 1.547351 2.492729 3.804565 16 H 3.805200 2.990217 2.092387 3.366155 4.435826 17 H 3.665056 3.330566 2.214904 2.906668 4.564922 18 C 2.493955 1.522629 2.523353 2.780004 3.367591 19 H 3.459332 2.199753 3.378171 3.835171 4.243414 20 H 2.541130 2.075752 3.036263 2.821800 3.558868 21 C 2.628147 2.517731 3.406202 3.437960 1.927419 22 C 3.438340 3.560084 2.577586 3.197636 3.055161 23 O 3.049744 3.459725 3.315068 3.311332 2.264082 24 O 3.341160 3.156469 4.591420 4.454576 2.543751 25 O 4.619256 4.768204 3.362738 4.128764 4.244480 6 7 8 9 10 6 H 0.000000 7 H 2.607030 0.000000 8 H 2.334449 1.746323 0.000000 9 C 3.355637 3.598703 3.823619 0.000000 10 H 4.251247 4.654962 4.763529 1.070000 0.000000 11 C 3.892627 3.071618 3.437223 1.528330 2.177231 12 H 4.790809 3.974437 4.103791 2.171785 2.366711 13 H 4.180426 2.450267 2.483492 3.450666 4.206210 14 H 2.482572 4.231377 3.884011 2.159148 2.483719 15 C 3.665205 3.457632 2.537666 2.852058 3.342777 16 H 4.566064 4.241463 3.555334 2.923765 3.114968 17 H 4.102916 3.829675 2.548031 3.902585 4.396929 18 C 2.907054 3.835172 2.820940 2.600256 3.010800 19 H 3.831184 4.885462 3.853656 3.062194 3.106163 20 H 2.550716 3.854099 2.530952 3.440640 3.964940 21 C 3.516694 3.636204 4.430210 1.536547 2.135550 22 C 4.475415 3.158952 4.199535 2.382882 3.017054 23 O 3.959960 3.112907 4.380803 2.485927 3.224828 24 O 3.990392 4.633483 5.386874 2.465851 2.716584 25 O 5.635239 3.932725 5.054309 3.551673 4.022346 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 2.160318 2.415086 0.000000 14 H 3.438742 4.036896 4.720710 0.000000 15 C 2.368785 2.401972 2.179456 3.412297 0.000000 16 H 2.326044 1.886586 2.528050 3.851117 1.070000 17 H 3.343633 3.315018 2.499747 4.197658 1.070000 18 C 2.978564 3.259311 3.457332 2.141759 1.549654 19 H 3.577129 3.603743 4.247767 2.470732 2.141804 20 H 3.808374 4.203711 3.894059 2.489071 2.185139 21 C 2.397168 3.244207 4.205722 2.832521 4.178779 22 C 1.527631 2.199801 2.836741 4.365295 3.802485 23 O 2.455835 3.363992 3.806228 4.026129 4.522048 24 O 3.607171 4.369299 5.440026 3.034300 5.209686 25 O 2.469837 2.734679 3.236088 5.600040 4.604222 16 17 18 19 20 16 H 0.000000 17 H 1.748896 0.000000 18 C 2.180992 2.133867 0.000000 19 H 2.346318 2.619478 1.070000 0.000000 20 H 3.034874 2.342722 1.070000 1.746211 0.000000 21 C 4.358000 5.179188 3.899093 4.470037 4.532041 22 C 3.801119 4.691179 4.366981 5.032898 5.084815 23 O 4.734949 5.430781 4.655074 5.386500 5.222237 24 O 5.388856 6.205387 4.640534 5.083649 5.193510 25 O 4.452257 5.388782 5.419915 6.042135 6.155687 21 22 23 24 25 21 C 0.000000 22 C 2.224449 0.000000 23 O 1.442966 1.455251 0.000000 24 O 1.258400 3.398919 2.379476 0.000000 25 O 3.383130 1.258400 2.404330 4.458503 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839179 0.973199 1.230058 2 6 0 -1.130332 1.220582 -0.267204 3 6 0 -0.965311 -1.297100 0.275996 4 6 0 -1.095574 -0.507982 1.565668 5 1 0 0.193595 1.226083 1.349763 6 1 0 -1.433891 1.562727 1.896148 7 1 0 -0.416559 -0.796068 2.340809 8 1 0 -2.100314 -0.674577 1.893761 9 6 0 0.141158 0.629513 -0.916081 10 1 0 0.242054 0.881782 -1.951011 11 6 0 0.178322 -0.878665 -0.671520 12 1 0 -0.022042 -1.437687 -1.561604 13 1 0 -0.896347 -2.341009 0.500491 14 1 0 -1.191449 2.269133 -0.471420 15 6 0 -2.187286 -0.991116 -0.622583 16 1 0 -1.906112 -1.345270 -1.592334 17 1 0 -3.093186 -1.469712 -0.314050 18 6 0 -2.441732 0.537485 -0.630529 19 1 0 -2.841650 0.806457 -1.585840 20 1 0 -3.128437 0.829005 0.136512 21 6 0 1.383632 1.130171 -0.163366 22 6 0 1.576924 -1.084735 -0.092640 23 8 0 2.019903 0.101860 0.623962 24 8 0 1.835944 2.299703 -0.269094 25 8 0 2.252979 -2.138934 -0.215870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2554614 0.8708363 0.6613605 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 497.9378040097 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.133129015385 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9973 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59522 -1.45662 -1.42185 -1.36000 -1.22881 Alpha occ. eigenvalues -- -1.22422 -1.19184 -0.96709 -0.90792 -0.89881 Alpha occ. eigenvalues -- -0.84274 -0.80700 -0.71147 -0.68648 -0.66676 Alpha occ. eigenvalues -- -0.65604 -0.63848 -0.62118 -0.56982 -0.56744 Alpha occ. eigenvalues -- -0.56158 -0.54050 -0.52471 -0.51322 -0.51203 Alpha occ. eigenvalues -- -0.50487 -0.50058 -0.48570 -0.47701 -0.46274 Alpha occ. eigenvalues -- -0.44059 -0.43622 -0.42758 -0.42155 -0.41760 Alpha virt. eigenvalues -- 0.00278 0.00940 0.04215 0.06961 0.09245 Alpha virt. eigenvalues -- 0.09672 0.09969 0.11042 0.11889 0.12343 Alpha virt. eigenvalues -- 0.12562 0.12673 0.13432 0.13807 0.14022 Alpha virt. eigenvalues -- 0.14701 0.14958 0.15167 0.15732 0.16677 Alpha virt. eigenvalues -- 0.16728 0.16921 0.17110 0.17239 0.17366 Alpha virt. eigenvalues -- 0.17533 0.17819 0.20639 0.21121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.170772 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.091648 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.093432 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152613 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.909374 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.903859 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 0.900620 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.907799 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.128029 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.864380 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.138382 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860079 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 0.889216 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.887035 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.163616 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.917715 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.906467 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.145599 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 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 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.907646 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.906018 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.709074 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.703407 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.217834 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.269547 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.000000 20 H 0.000000 21 C 0.000000 22 C 0.000000 23 O 0.000000 24 O 0.000000 25 O 6.255840 Mulliken charges: 1 1 C -0.170772 2 C -0.091648 3 C -0.093432 4 C -0.152613 5 H 0.090626 6 H 0.096141 7 H 0.099380 8 H 0.092201 9 C -0.128029 10 H 0.135620 11 C -0.138382 12 H 0.139921 13 H 0.110784 14 H 0.112965 15 C -0.163616 16 H 0.082285 17 H 0.093533 18 C -0.145599 19 H 0.092354 20 H 0.093982 21 C 0.290926 22 C 0.296593 23 O -0.217834 24 O -0.269547 25 O -0.255840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015996 2 C 0.021316 3 C 0.017353 4 C 0.038968 9 C 0.007591 11 C 0.001539 15 C 0.012202 18 C 0.040737 21 C 0.290926 22 C 0.296593 23 O -0.217834 24 O -0.269547 25 O -0.255840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9402 Y= -0.5278 Z= -0.9654 Tot= 5.0612 N-N= 4.979378040097D+02 E-N=-8.946151045763D+02 KE=-4.903416673202D+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 0.005359735 0.029454277 0.034411431 2 6 -0.020843473 0.020095609 -0.013158552 3 6 0.021868467 -0.020313843 0.004456142 4 6 0.047760995 -0.012316814 -0.018329832 5 1 -0.021491974 -0.016936798 -0.030127851 6 1 -0.008537561 -0.027605631 0.019323247 7 1 -0.025351377 0.007516292 -0.022866913 8 1 -0.016043753 -0.005251118 0.034366045 9 6 -0.027388237 -0.002691983 0.005959858 10 1 0.033465541 0.001636783 -0.000531626 11 6 -0.035608767 -0.027625789 -0.021033271 12 1 0.026110977 0.029799352 -0.011060350 13 1 -0.015703395 0.031589517 -0.001604700 14 1 0.017455029 -0.030629852 -0.000137700 15 6 -0.016947078 -0.040644046 -0.006985050 16 1 0.033276096 0.021053514 0.004263414 17 1 -0.018541497 0.013234377 0.025314062 18 6 -0.012671104 0.034587209 -0.046817734 19 1 0.032897026 -0.003073503 0.008155715 20 1 -0.021142400 -0.013540594 0.028081112 21 6 0.026536074 -0.054443626 -0.030231491 22 6 -0.026866781 0.052878855 -0.022085460 23 8 0.062449560 0.029931299 0.017749208 24 8 -0.043918514 0.067297422 0.015237407 25 8 0.003876410 -0.084000907 0.027652890 ------------------------------------------------------------------- Cartesian Forces: Max 0.084000907 RMS 0.028275447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085642937 RMS 0.015140080 Search for a local minimum. Step number 1 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00344 0.00492 0.00533 0.00604 0.00615 Eigenvalues --- 0.01214 0.01955 0.02127 0.02709 0.02941 Eigenvalues --- 0.03308 0.03833 0.03920 0.04146 0.04329 Eigenvalues --- 0.04677 0.04830 0.04991 0.05071 0.05176 Eigenvalues --- 0.05226 0.05548 0.05742 0.06289 0.06962 Eigenvalues --- 0.07026 0.07379 0.07409 0.07529 0.07595 Eigenvalues --- 0.07718 0.08200 0.08511 0.08611 0.10384 Eigenvalues --- 0.11203 0.12419 0.15441 0.17982 0.21132 Eigenvalues --- 0.23865 0.24382 0.24755 0.24964 0.25000 Eigenvalues --- 0.25720 0.26793 0.27597 0.27797 0.28089 Eigenvalues --- 0.29092 0.29239 0.29533 0.35550 0.37101 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.80209 0.80209 RFO step: Lambda=-9.26063880D-02 EMin= 3.43535880D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.04787468 RMS(Int)= 0.00150026 Iteration 2 RMS(Cart)= 0.00149336 RMS(Int)= 0.00039740 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00039739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92008 0.01275 0.00000 0.02220 0.02222 2.94230 R2 2.91059 -0.00539 0.00000 -0.00938 -0.00898 2.90161 R3 2.02201 0.03409 0.00000 0.05159 0.05159 2.07360 R4 2.02201 0.03414 0.00000 0.05168 0.05168 2.07368 R5 2.91967 0.01359 0.00000 0.02551 0.02547 2.94514 R6 2.02201 0.03523 0.00000 0.05332 0.05332 2.07533 R7 2.87735 0.00441 0.00000 0.01166 0.01167 2.88902 R8 2.86774 0.01156 0.00000 0.02419 0.02428 2.89202 R9 2.91580 0.01451 0.00000 0.02543 0.02507 2.94087 R10 2.02201 0.03525 0.00000 0.05335 0.05335 2.07536 R11 2.92407 0.00608 0.00000 0.00958 0.00974 2.93381 R12 2.02201 0.03446 0.00000 0.05215 0.05215 2.07416 R13 2.02201 0.03759 0.00000 0.05689 0.05689 2.07890 R14 2.02201 0.03338 0.00000 0.05052 0.05052 2.07253 R15 2.88813 0.01681 0.00000 0.03337 0.03261 2.92073 R16 2.90365 -0.00374 0.00000 -0.00583 -0.00570 2.89795 R17 2.02201 0.03650 0.00000 0.05525 0.05525 2.07725 R18 2.88680 -0.01238 0.00000 -0.02087 -0.02114 2.86567 R19 2.02201 0.03686 0.00000 0.05578 0.05578 2.07779 R20 2.02201 0.03339 0.00000 0.05054 0.05054 2.07254 R21 2.92842 -0.01062 0.00000 -0.02029 -0.01995 2.90847 R22 2.02201 0.03352 0.00000 0.05073 0.05073 2.07274 R23 2.02201 0.03705 0.00000 0.05607 0.05607 2.07808 R24 2.72681 -0.03631 0.00000 -0.05647 -0.05632 2.67049 R25 2.37803 -0.07881 0.00000 -0.06198 -0.06198 2.31605 R26 2.75003 -0.04712 0.00000 -0.07421 -0.07405 2.67597 R27 2.37803 -0.08564 0.00000 -0.06735 -0.06735 2.31068 A1 1.91105 -0.00765 0.00000 -0.02253 -0.02287 1.88817 A2 1.82598 0.01018 0.00000 0.04200 0.04188 1.86787 A3 1.99353 0.00011 0.00000 -0.00400 -0.00364 1.98990 A4 1.94290 -0.00570 0.00000 -0.02157 -0.02092 1.92199 A5 1.87724 0.00829 0.00000 0.02676 0.02672 1.90397 A6 1.91411 -0.00581 0.00000 -0.02263 -0.02265 1.89146 A7 1.76260 0.01848 0.00000 0.06246 0.06246 1.82506 A8 1.93112 -0.00333 0.00000 -0.00488 -0.00525 1.92587 A9 1.89829 -0.01001 0.00000 -0.03164 -0.03172 1.86657 A10 1.91957 -0.00112 0.00000 -0.00012 -0.00068 1.91889 A11 2.02300 -0.00880 0.00000 -0.02653 -0.02607 1.99693 A12 1.92293 0.00521 0.00000 0.00400 0.00391 1.92684 A13 2.03139 0.00736 0.00000 0.02057 0.02044 2.05183 A14 1.91192 0.00168 0.00000 0.00299 0.00296 1.91488 A15 1.89959 -0.00938 0.00000 -0.02851 -0.02875 1.87084 A16 1.92372 -0.00366 0.00000 -0.00830 -0.00829 1.91543 A17 1.74680 0.00362 0.00000 0.01555 0.01580 1.76259 A18 1.94514 0.00015 0.00000 -0.00277 -0.00276 1.94238 A19 1.87612 0.01035 0.00000 0.02950 0.02935 1.90547 A20 1.88718 -0.00388 0.00000 -0.00145 -0.00150 1.88568 A21 1.95288 -0.00245 0.00000 -0.01527 -0.01518 1.93770 A22 2.00554 -0.00105 0.00000 -0.00604 -0.00601 1.99953 A23 1.83405 -0.00445 0.00000 -0.00698 -0.00694 1.82712 A24 1.90905 0.00154 0.00000 -0.00031 -0.00042 1.90863 A25 1.97536 -0.00135 0.00000 -0.00326 -0.00322 1.97214 A26 1.90745 -0.00065 0.00000 -0.00003 -0.00014 1.90730 A27 1.91247 0.00910 0.00000 0.02652 0.02722 1.93969 A28 1.96615 0.00416 0.00000 0.00761 0.00759 1.97375 A29 1.89732 -0.00369 0.00000 -0.01901 -0.01910 1.87822 A30 1.79618 -0.00785 0.00000 -0.01176 -0.01231 1.78388 A31 1.92608 -0.00604 0.00000 -0.01358 -0.01355 1.91253 A32 1.80324 -0.00087 0.00000 0.00673 0.00702 1.81026 A33 1.99248 0.00998 0.00000 0.02080 0.02128 2.01376 A34 1.95832 0.00581 0.00000 0.01130 0.01116 1.96948 A35 1.78853 -0.00229 0.00000 0.00584 0.00530 1.79383 A36 2.00004 -0.00641 0.00000 -0.03110 -0.03101 1.96903 A37 1.82693 0.00704 0.00000 0.02996 0.02984 1.85677 A38 1.99622 -0.00037 0.00000 -0.00621 -0.00596 1.99026 A39 1.90467 -0.00602 0.00000 -0.01823 -0.01841 1.88626 A40 1.91322 -0.00313 0.00000 -0.01099 -0.01098 1.90224 A41 1.94442 -0.00307 0.00000 -0.01583 -0.01548 1.92894 A42 1.87934 0.00521 0.00000 0.01989 0.01983 1.89918 A43 1.87538 0.01203 0.00000 0.03027 0.03003 1.90541 A44 2.00664 -0.00312 0.00000 -0.01139 -0.01131 1.99532 A45 1.83326 -0.00358 0.00000 -0.00282 -0.00275 1.83052 A46 1.89010 -0.00310 0.00000 -0.00138 -0.00130 1.88880 A47 1.95029 -0.00420 0.00000 -0.01565 -0.01561 1.93468 A48 1.90887 0.00192 0.00000 0.00044 0.00031 1.90917 A49 1.97322 -0.00753 0.00000 -0.01140 -0.01194 1.96128 A50 2.15593 0.02965 0.00000 0.05865 0.05888 2.21480 A51 2.15276 -0.02224 0.00000 -0.04774 -0.04744 2.10531 A52 1.93403 -0.00247 0.00000 -0.00015 -0.00138 1.93265 A53 2.17457 0.02776 0.00000 0.05462 0.05450 2.22907 A54 2.17458 -0.02527 0.00000 -0.05432 -0.05423 2.12035 A55 1.74992 0.02643 0.00000 0.05576 0.05629 1.80621 D1 -1.34962 0.00932 0.00000 0.03987 0.04000 -1.30962 D2 2.90139 0.00238 0.00000 0.00967 0.00955 2.91094 D3 0.78695 0.00448 0.00000 0.02819 0.02772 0.81468 D4 0.73436 0.00444 0.00000 0.02659 0.02661 0.76097 D5 -1.29782 -0.00249 0.00000 -0.00361 -0.00384 -1.30166 D6 2.87093 -0.00039 0.00000 0.01491 0.01434 2.88527 D7 2.82739 0.00416 0.00000 0.02460 0.02480 2.85219 D8 0.79521 -0.00277 0.00000 -0.00561 -0.00565 0.78956 D9 -1.31923 -0.00067 0.00000 0.01291 0.01252 -1.30670 D10 0.41057 -0.00578 0.00000 -0.02750 -0.02767 0.38291 D11 2.58526 -0.00305 0.00000 -0.01758 -0.01752 2.56774 D12 -1.59444 -0.00521 0.00000 -0.02833 -0.02822 -1.62265 D13 -1.59987 -0.01032 0.00000 -0.05277 -0.05309 -1.65296 D14 0.57481 -0.00759 0.00000 -0.04285 -0.04294 0.53187 D15 2.67830 -0.00975 0.00000 -0.05361 -0.05364 2.62467 D16 2.58604 -0.00508 0.00000 -0.02924 -0.02956 2.55648 D17 -1.52246 -0.00235 0.00000 -0.01932 -0.01941 -1.54188 D18 0.58103 -0.00451 0.00000 -0.03008 -0.03011 0.55092 D19 -2.92919 -0.00277 0.00000 -0.01877 -0.01956 -2.94875 D20 1.14752 -0.00674 0.00000 -0.02636 -0.02706 1.12046 D21 -0.80850 -0.00186 0.00000 -0.02627 -0.02670 -0.83520 D22 -0.88850 0.00235 0.00000 0.00727 0.00714 -0.88136 D23 -3.09498 -0.00163 0.00000 -0.00033 -0.00037 -3.09534 D24 1.23219 0.00325 0.00000 -0.00024 -0.00001 1.23219 D25 1.30675 0.00149 0.00000 -0.00854 -0.00844 1.29832 D26 -0.89973 -0.00249 0.00000 -0.01613 -0.01594 -0.91567 D27 -2.85574 0.00239 0.00000 -0.01604 -0.01558 -2.87132 D28 -1.24361 -0.00692 0.00000 -0.02402 -0.02413 -1.26774 D29 2.93430 -0.00971 0.00000 -0.03697 -0.03702 2.89728 D30 0.83532 -0.00779 0.00000 -0.02891 -0.02903 0.80629 D31 0.72658 0.00444 0.00000 0.01767 0.01776 0.74433 D32 -1.37869 0.00165 0.00000 0.00473 0.00487 -1.37383 D33 2.80551 0.00357 0.00000 0.01278 0.01286 2.81837 D34 2.92012 0.00034 0.00000 -0.00030 -0.00032 2.91980 D35 0.81485 -0.00245 0.00000 -0.01324 -0.01321 0.80164 D36 -1.28413 -0.00053 0.00000 -0.00518 -0.00522 -1.28934 D37 0.70337 -0.00235 0.00000 -0.00149 -0.00165 0.70172 D38 -1.39801 -0.00422 0.00000 -0.01713 -0.01731 -1.41532 D39 2.78606 -0.00243 0.00000 -0.00837 -0.00858 2.77747 D40 2.89978 -0.00005 0.00000 0.00611 0.00610 2.90588 D41 0.79840 -0.00193 0.00000 -0.00953 -0.00956 0.78884 D42 -1.30072 -0.00014 0.00000 -0.00077 -0.00084 -1.30156 D43 -1.25271 -0.00476 0.00000 -0.01348 -0.01326 -1.26597 D44 2.92910 -0.00664 0.00000 -0.02912 -0.02892 2.90017 D45 0.82998 -0.00484 0.00000 -0.02035 -0.02020 0.80978 D46 -0.88194 0.00504 0.00000 0.00907 0.00912 -0.87282 D47 -2.97869 0.00167 0.00000 -0.00136 -0.00125 -2.97993 D48 1.12117 0.00428 0.00000 0.02018 0.01974 1.14090 D49 -3.07240 -0.00001 0.00000 -0.00441 -0.00430 -3.07671 D50 1.11403 -0.00338 0.00000 -0.01483 -0.01467 1.09936 D51 -1.06930 -0.00077 0.00000 0.00671 0.00631 -1.06299 D52 1.16052 -0.00058 0.00000 -0.00590 -0.00586 1.15466 D53 -0.93623 -0.00395 0.00000 -0.01632 -0.01623 -0.95245 D54 -3.11956 -0.00134 0.00000 0.00522 0.00475 -3.11480 D55 2.87446 0.00176 0.00000 0.01037 0.00996 2.88443 D56 -1.31466 0.00244 0.00000 0.01350 0.01317 -1.30149 D57 0.79137 0.00449 0.00000 0.02157 0.02127 0.81263 D58 0.73598 -0.00449 0.00000 -0.00892 -0.00886 0.72712 D59 2.83004 -0.00381 0.00000 -0.00579 -0.00565 2.82439 D60 -1.34712 -0.00176 0.00000 0.00228 0.00244 -1.34467 D61 -1.29829 -0.00227 0.00000 -0.00653 -0.00661 -1.30490 D62 0.79577 -0.00159 0.00000 -0.00340 -0.00340 0.79237 D63 2.90180 0.00046 0.00000 0.00467 0.00469 2.90649 D64 -0.11547 0.00713 0.00000 0.02879 0.02854 -0.08693 D65 1.88526 0.00578 0.00000 0.03540 0.03535 1.92062 D66 -2.24393 -0.00030 0.00000 0.00768 0.00725 -2.23668 D67 -2.32720 0.00630 0.00000 0.02741 0.02720 -2.30000 D68 -0.32646 0.00494 0.00000 0.03403 0.03401 -0.29246 D69 1.82752 -0.00113 0.00000 0.00630 0.00590 1.83343 D70 1.91588 0.01329 0.00000 0.05316 0.05335 1.96924 D71 -2.36657 0.01194 0.00000 0.05978 0.06016 -2.30641 D72 -0.21258 0.00586 0.00000 0.03205 0.03206 -0.18052 D73 1.89374 0.00269 0.00000 0.01254 0.01185 1.90559 D74 -1.30077 -0.00057 0.00000 0.00065 0.00027 -1.30051 D75 -2.22245 0.00450 0.00000 0.01319 0.01266 -2.20979 D76 0.86622 0.00124 0.00000 0.00131 0.00108 0.86730 D77 -0.13402 0.00351 0.00000 0.00715 0.00670 -0.12732 D78 2.95465 0.00025 0.00000 -0.00474 -0.00488 2.94977 D79 -1.56954 -0.00862 0.00000 -0.06135 -0.06108 -1.63061 D80 1.56915 -0.00048 0.00000 -0.00849 -0.00738 1.56177 D81 0.51302 -0.01233 0.00000 -0.06350 -0.06311 0.44991 D82 -2.63148 -0.00419 0.00000 -0.01064 -0.00942 -2.64089 D83 2.63878 -0.01024 0.00000 -0.06260 -0.06268 2.57610 D84 -0.50572 -0.00210 0.00000 -0.00974 -0.00899 -0.51470 D85 0.40523 -0.00378 0.00000 -0.01762 -0.01784 0.38739 D86 2.58258 -0.00202 0.00000 -0.01356 -0.01356 2.56901 D87 -1.59702 -0.00428 0.00000 -0.02361 -0.02353 -1.62055 D88 -1.60342 -0.00701 0.00000 -0.03418 -0.03446 -1.63788 D89 0.57393 -0.00525 0.00000 -0.03013 -0.03018 0.54375 D90 2.67752 -0.00751 0.00000 -0.04018 -0.04015 2.63737 D91 2.58136 -0.00466 0.00000 -0.02393 -0.02421 2.55715 D92 -1.52448 -0.00290 0.00000 -0.01988 -0.01993 -1.54441 D93 0.57911 -0.00517 0.00000 -0.02993 -0.02990 0.54921 D94 0.43038 -0.00344 0.00000 -0.03087 -0.03066 0.39972 D95 -2.65840 -0.00200 0.00000 -0.02273 -0.02353 -2.68193 D96 -0.57896 0.00505 0.00000 0.05049 0.05077 -0.52819 D97 2.56554 -0.00319 0.00000 -0.00259 0.00075 2.56629 Item Value Threshold Converged? Maximum Force 0.085643 0.000450 NO RMS Force 0.015140 0.000300 NO Maximum Displacement 0.241527 0.001800 NO RMS Displacement 0.048094 0.001200 NO Predicted change in Energy=-4.915153D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622795 -0.150506 -0.147399 2 6 0 0.901589 0.077237 0.073133 3 6 0 -0.362381 2.330587 -0.006788 4 6 0 -1.350835 1.171122 0.137060 5 1 0 -0.756121 -0.436309 -1.198405 6 1 0 -1.052174 -0.939613 0.482769 7 1 0 -2.222166 1.229184 -0.527866 8 1 0 -1.686860 1.219285 1.183483 9 6 0 1.361698 0.887382 -1.176222 10 1 0 2.452662 0.960722 -1.261353 11 6 0 0.659674 2.264331 -1.178499 12 1 0 1.348875 3.095049 -0.970582 13 1 0 -0.910096 3.281704 -0.045518 14 1 0 1.429807 -0.884857 0.111092 15 6 0 0.588848 2.277391 1.219020 16 1 0 1.442324 2.927242 0.977748 17 1 0 0.131507 2.621546 2.154563 18 6 0 1.053614 0.821342 1.399950 19 1 0 2.076403 0.834503 1.795935 20 1 0 0.397576 0.285363 2.101104 21 6 0 0.836820 0.253626 -2.470275 22 6 0 0.059271 2.332417 -2.569357 23 8 0 -0.173383 1.031947 -3.079149 24 8 0 1.247177 -0.768258 -3.008292 25 8 0 -0.166887 3.330580 -3.238433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556999 0.000000 3 C 2.498682 2.584878 0.000000 4 C 1.535467 2.504812 1.530389 0.000000 5 H 1.097302 2.151404 3.038206 2.172782 0.000000 6 H 1.097346 2.240307 3.377823 2.159610 1.779693 7 H 2.146227 3.383198 2.223378 1.097596 2.317925 8 H 2.186278 3.039279 2.099043 1.100106 3.046417 9 C 2.464528 1.558501 2.534337 3.027053 2.497560 10 H 3.454585 2.228728 3.372674 4.057883 3.500278 11 C 2.922214 2.531499 1.556243 2.639687 3.049316 12 H 3.885710 3.224376 2.107534 3.495254 4.117450 13 H 3.445720 3.683054 1.098232 2.163825 3.895699 14 H 2.195282 1.098217 3.683058 3.458279 2.587326 15 C 3.038069 2.500308 1.552505 2.481298 3.875184 16 H 3.873397 3.038627 2.140624 3.404769 4.569712 17 H 3.681341 3.376223 2.236073 2.893335 4.623932 18 C 2.479743 1.528806 2.502354 2.738359 3.407091 19 H 3.468783 2.218487 3.381678 3.822452 4.313261 20 H 2.507370 2.100003 3.033757 2.774704 3.569116 21 C 2.773005 2.550340 3.438113 3.525029 2.152005 22 C 3.534969 3.574646 2.597028 3.265226 3.195343 23 O 3.193012 3.464667 3.340897 3.427792 2.456126 24 O 3.473200 3.213950 4.604622 4.517089 2.720126 25 O 4.677639 4.763649 3.388470 4.178390 4.324160 6 7 8 9 10 6 H 0.000000 7 H 2.663446 0.000000 8 H 2.356834 1.793144 0.000000 9 C 3.452092 3.658043 3.869376 0.000000 10 H 4.351679 4.739630 4.814532 1.096736 0.000000 11 C 3.994433 3.130472 3.489599 1.545585 2.218348 12 H 4.914852 4.053367 4.168234 2.217261 2.420381 13 H 4.256617 2.483350 2.523366 3.488884 4.263021 14 H 2.510254 4.267827 3.910378 2.191494 2.517141 15 C 3.685666 3.471621 2.509920 2.875170 3.370410 16 H 4.628185 4.310309 3.570888 2.967678 3.146673 17 H 4.108266 3.830650 2.493149 3.951559 4.451357 18 C 2.894223 3.822767 2.777664 2.595369 3.009866 19 H 3.828823 4.902400 3.832141 3.057338 3.082938 20 H 2.494264 3.829534 2.461527 3.468836 3.998200 21 C 3.703052 3.752608 4.544382 1.533531 2.138323 22 C 4.610528 3.254192 4.286239 2.392753 3.052989 23 O 4.164923 3.278027 4.527222 2.449184 3.194616 24 O 4.183765 4.709419 5.489069 2.471991 2.737584 25 O 5.732855 3.998401 5.130421 3.543797 4.048099 11 12 13 14 15 11 C 0.000000 12 H 1.099236 0.000000 13 H 2.186977 2.448169 0.000000 14 H 3.489060 4.125073 4.781203 0.000000 15 C 2.398600 2.457756 2.203300 3.454639 0.000000 16 H 2.387759 1.957775 2.589710 3.909393 1.099518 17 H 3.393503 3.387141 2.522123 4.261012 1.096743 18 C 2.980907 3.297931 3.463945 2.171127 1.539098 19 H 3.591488 3.645954 4.277723 2.492585 2.151180 20 H 3.839376 4.270195 3.911016 2.528847 2.186969 21 C 2.396457 3.253454 4.254459 2.882921 4.215212 22 C 1.516445 2.191065 2.865412 4.406136 3.825609 23 O 2.413551 3.319596 3.847996 4.052406 4.539425 24 O 3.590251 4.368952 5.462055 3.126901 5.251623 25 O 2.462400 2.737910 3.278636 5.615929 4.642114 16 17 18 19 20 16 H 0.000000 17 H 1.787900 0.000000 18 C 2.182697 2.158809 0.000000 19 H 2.334747 2.665475 1.096847 0.000000 20 H 3.054988 2.351892 1.099671 1.792524 0.000000 21 C 4.404966 5.243438 3.917646 4.480461 4.592544 22 C 3.853389 4.733312 4.362049 5.036700 5.110586 23 O 4.760364 5.478278 4.648893 5.372799 5.264827 24 O 5.439055 6.276190 4.690085 5.131964 5.285629 25 O 4.530830 5.447584 5.412993 6.050422 6.172732 21 22 23 24 25 21 C 0.000000 22 C 2.221660 0.000000 23 O 1.413160 1.416064 0.000000 24 O 1.225602 3.349323 2.294286 0.000000 25 O 3.326431 1.222759 2.304155 4.342006 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940293 0.995538 1.265063 2 6 0 -1.118742 1.238872 -0.262415 3 6 0 -0.992035 -1.290134 0.256879 4 6 0 -1.196743 -0.491972 1.546501 5 1 0 0.097311 1.253088 1.512283 6 1 0 -1.605975 1.599797 1.894275 7 1 0 -0.550020 -0.796797 2.379296 8 1 0 -2.248268 -0.666567 1.818617 9 6 0 0.167019 0.639423 -0.907709 10 1 0 0.279075 0.904971 -1.965895 11 6 0 0.199505 -0.885645 -0.658824 12 1 0 0.035018 -1.471062 -1.574548 13 1 0 -0.933881 -2.361817 0.489749 14 1 0 -1.176930 2.315069 -0.473357 15 6 0 -2.197225 -0.979532 -0.671192 16 1 0 -1.915235 -1.331399 -1.673994 17 1 0 -3.130799 -1.470164 -0.370255 18 6 0 -2.416200 0.543902 -0.675773 19 1 0 -2.788413 0.833904 -1.665940 20 1 0 -3.149453 0.836209 0.089847 21 6 0 1.427039 1.114650 -0.174070 22 6 0 1.578002 -1.099142 -0.064037 23 8 0 2.038696 0.080407 0.569732 24 8 0 1.939709 2.226129 -0.236386 25 8 0 2.274796 -2.101660 -0.131671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2745920 0.8462213 0.6529338 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.2237195414 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\am1semi_optfreq_endo_product4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.001113 0.010796 0.004585 Ang= 1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.177365697154 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9964 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 0.013013007 0.021937521 0.012637063 2 6 -0.016806871 0.011160181 -0.015868352 3 6 0.016762090 -0.010477705 0.002753453 4 6 0.027644123 -0.005173963 -0.013118809 5 1 -0.009927216 -0.008412341 -0.012443122 6 1 0.000775312 -0.010133290 0.009061252 7 1 -0.009259019 0.006610280 -0.008470936 8 1 -0.009151252 -0.003873832 0.012755950 9 6 -0.024467410 -0.002372708 0.012197350 10 1 0.012977294 0.001399428 0.003775049 11 6 -0.020904051 -0.019895205 0.004613572 12 1 0.012257519 0.011306036 -0.010038830 13 1 -0.005604822 0.011890170 -0.001260496 14 1 0.007071623 -0.010904132 -0.001001885 15 6 -0.009344460 -0.021653712 -0.008174037 16 1 0.013454446 0.008744430 0.005922011 17 1 -0.009539312 0.006016764 0.007693994 18 6 -0.004515257 0.018167877 -0.025334713 19 1 0.013498608 -0.004180536 0.001574365 20 1 -0.006443094 -0.003907913 0.014487003 21 6 0.012378542 -0.015796430 0.003579847 22 6 -0.010161402 0.013670912 0.010156891 23 8 0.029413723 0.011393062 0.000458464 24 8 -0.016670537 0.012598530 -0.002656360 25 8 -0.006451583 -0.018113425 -0.003298725 ------------------------------------------------------------------- Cartesian Forces: Max 0.029413723 RMS 0.012387661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019961476 RMS 0.005706774 Search for a local minimum. Step number 2 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.42D-02 DEPred=-4.92D-02 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 5.0454D-01 1.1597D+00 Trust test= 9.00D-01 RLast= 3.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00340 0.00475 0.00523 0.00607 0.00623 Eigenvalues --- 0.01171 0.01984 0.02102 0.02692 0.02912 Eigenvalues --- 0.03303 0.03819 0.03970 0.04116 0.04396 Eigenvalues --- 0.04691 0.04751 0.04976 0.05059 0.05165 Eigenvalues --- 0.05258 0.05522 0.05825 0.06218 0.06939 Eigenvalues --- 0.07138 0.07415 0.07480 0.07633 0.07672 Eigenvalues --- 0.07749 0.08373 0.08536 0.08605 0.10298 Eigenvalues --- 0.11253 0.12865 0.15786 0.17980 0.20898 Eigenvalues --- 0.22357 0.23991 0.24507 0.24902 0.24961 Eigenvalues --- 0.25821 0.26981 0.27640 0.27823 0.28323 Eigenvalues --- 0.29060 0.29328 0.29958 0.35841 0.37164 Eigenvalues --- 0.37225 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.41368 0.80160 0.88417 RFO step: Lambda=-2.45829767D-02 EMin= 3.40131435D-03 Quartic linear search produced a step of 0.57082. Iteration 1 RMS(Cart)= 0.04952224 RMS(Int)= 0.00363401 Iteration 2 RMS(Cart)= 0.00367497 RMS(Int)= 0.00169950 Iteration 3 RMS(Cart)= 0.00001394 RMS(Int)= 0.00169945 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00169945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94230 -0.00931 0.01269 -0.06483 -0.05164 2.89066 R2 2.90161 -0.00646 -0.00512 -0.02308 -0.02697 2.87464 R3 2.07360 0.01532 0.02945 0.02064 0.05009 2.12369 R4 2.07368 0.01219 0.02950 0.00872 0.03822 2.11190 R5 2.94514 -0.01476 0.01454 -0.09452 -0.08026 2.86488 R6 2.07533 0.01292 0.03044 0.01030 0.04074 2.11607 R7 2.88902 -0.00199 0.00666 -0.01374 -0.00651 2.88251 R8 2.89202 -0.00435 0.01386 -0.03121 -0.01704 2.87498 R9 2.94087 -0.00820 0.01431 -0.05958 -0.04663 2.89424 R10 2.07536 0.01314 0.03045 0.01110 0.04156 2.11692 R11 2.93381 -0.00337 0.00556 -0.02667 -0.02073 2.91308 R12 2.07416 0.01283 0.02977 0.01082 0.04059 2.11474 R13 2.07890 0.01476 0.03248 0.01469 0.04716 2.12606 R14 2.07253 0.01271 0.02884 0.01154 0.04038 2.11291 R15 2.92073 0.00348 0.01861 -0.00913 0.00674 2.92747 R16 2.89795 -0.00317 -0.00325 -0.01609 -0.01847 2.87948 R17 2.07725 0.01433 0.03154 0.01425 0.04579 2.12305 R18 2.86567 -0.00453 -0.01207 0.00099 -0.01233 2.85333 R19 2.07779 0.01431 0.03184 0.01380 0.04564 2.12343 R20 2.07254 0.01243 0.02885 0.01046 0.03931 2.11185 R21 2.90847 -0.00756 -0.01139 -0.02533 -0.03555 2.87292 R22 2.07274 0.01311 0.02896 0.01288 0.04184 2.11459 R23 2.07808 0.01499 0.03201 0.01614 0.04815 2.12622 R24 2.67049 -0.01186 -0.03215 -0.00618 -0.03778 2.63271 R25 2.31605 -0.01492 -0.03538 0.01380 -0.02158 2.29447 R26 2.67597 -0.01442 -0.04227 0.00046 -0.04166 2.63431 R27 2.31068 -0.01179 -0.03845 0.02305 -0.01540 2.29528 A1 1.88817 -0.00160 -0.01306 0.00244 -0.01100 1.87718 A2 1.86787 0.00328 0.02391 0.01605 0.04008 1.90795 A3 1.98990 -0.00193 -0.00208 -0.03671 -0.03824 1.95165 A4 1.92199 -0.00128 -0.01194 0.00401 -0.00761 1.91437 A5 1.90397 0.00328 0.01525 0.01801 0.03314 1.93711 A6 1.89146 -0.00181 -0.01293 -0.00322 -0.01589 1.87557 A7 1.82506 0.00329 0.03565 -0.01526 0.02038 1.84544 A8 1.92587 -0.00072 -0.00300 0.01109 0.00819 1.93406 A9 1.86657 -0.00105 -0.01811 0.02476 0.00643 1.87299 A10 1.91889 -0.00043 -0.00039 -0.00801 -0.00889 1.91000 A11 1.99693 -0.00225 -0.01488 -0.01011 -0.02515 1.97179 A12 1.92684 0.00123 0.00223 -0.00117 0.00103 1.92787 A13 2.05183 -0.00170 0.01167 -0.04941 -0.03861 2.01322 A14 1.91488 0.00135 0.00169 -0.00035 0.00123 1.91612 A15 1.87084 -0.00156 -0.01641 0.01343 -0.00284 1.86800 A16 1.91543 -0.00052 -0.00473 -0.00115 -0.00615 1.90928 A17 1.76259 0.00301 0.00902 0.03642 0.04542 1.80801 A18 1.94238 -0.00057 -0.00158 0.00597 0.00462 1.94699 A19 1.90547 0.00332 0.01675 0.00700 0.02312 1.92859 A20 1.88568 0.00145 -0.00086 0.03180 0.03151 1.91719 A21 1.93770 -0.00231 -0.00866 -0.01747 -0.02624 1.91146 A22 1.99953 -0.00260 -0.00343 -0.03568 -0.03923 1.96030 A23 1.82712 0.00038 -0.00396 0.02877 0.02513 1.85225 A24 1.90863 -0.00041 -0.00024 -0.01618 -0.01634 1.89229 A25 1.97214 -0.00106 -0.00184 -0.01959 -0.02101 1.95113 A26 1.90730 0.00178 -0.00008 0.01568 0.01489 1.92219 A27 1.93969 -0.00029 0.01554 -0.02329 -0.00480 1.93489 A28 1.97375 0.00047 0.00433 -0.00160 0.00282 1.97657 A29 1.87822 -0.00013 -0.01090 0.00847 -0.00342 1.87480 A30 1.78388 -0.00080 -0.00703 0.02339 0.01405 1.79793 A31 1.91253 -0.00290 -0.00773 -0.00676 -0.01365 1.89888 A32 1.81026 0.00208 0.00401 0.03583 0.03970 1.84996 A33 2.01376 0.00125 0.01215 -0.02278 -0.00801 2.00575 A34 1.96948 0.00120 0.00637 -0.00338 0.00268 1.97216 A35 1.79383 0.00154 0.00302 0.02289 0.02229 1.81612 A36 1.96903 -0.00327 -0.01770 -0.02794 -0.04460 1.92443 A37 1.85677 0.00370 0.01703 0.03212 0.04963 1.90640 A38 1.99026 -0.00113 -0.00340 -0.02778 -0.03077 1.95949 A39 1.88626 -0.00275 -0.01051 -0.00310 -0.01437 1.87189 A40 1.90224 -0.00199 -0.00627 -0.01663 -0.02260 1.87963 A41 1.92894 -0.00150 -0.00883 -0.00914 -0.01762 1.91132 A42 1.89918 0.00355 0.01132 0.02420 0.03572 1.93490 A43 1.90541 0.00389 0.01714 0.01056 0.02721 1.93262 A44 1.99532 -0.00226 -0.00646 -0.02671 -0.03364 1.96169 A45 1.83052 -0.00004 -0.00157 0.02268 0.02164 1.85215 A46 1.88880 0.00100 -0.00074 0.02816 0.02817 1.91697 A47 1.93468 -0.00245 -0.00891 -0.01892 -0.02825 1.90643 A48 1.90917 -0.00031 0.00017 -0.01749 -0.01728 1.89189 A49 1.96128 -0.00602 -0.00681 -0.01623 -0.02719 1.93408 A50 2.21480 0.01982 0.03361 0.05871 0.09428 2.30908 A51 2.10531 -0.01386 -0.02708 -0.04241 -0.06722 2.03809 A52 1.93265 -0.00521 -0.00079 -0.00355 -0.01266 1.91999 A53 2.22907 0.01996 0.03111 0.05350 0.08542 2.31448 A54 2.12035 -0.01494 -0.03096 -0.05295 -0.08068 2.03967 A55 1.80621 0.01420 0.03213 0.06247 0.09090 1.89711 D1 -1.30962 0.00172 0.02283 0.00306 0.02647 -1.28315 D2 2.91094 0.00075 0.00545 0.01555 0.02115 2.93208 D3 0.81468 0.00031 0.01583 -0.00431 0.01120 0.82588 D4 0.76097 0.00114 0.01519 0.01777 0.03336 0.79433 D5 -1.30166 0.00017 -0.00219 0.03026 0.02803 -1.27362 D6 2.88527 -0.00027 0.00818 0.01040 0.01809 2.90336 D7 2.85219 -0.00003 0.01416 0.00248 0.01688 2.86907 D8 0.78956 -0.00101 -0.00323 0.01496 0.01156 0.80112 D9 -1.30670 -0.00145 0.00715 -0.00490 0.00161 -1.30509 D10 0.38291 -0.00185 -0.01579 -0.01761 -0.03375 0.34915 D11 2.56774 -0.00199 -0.01000 -0.03648 -0.04620 2.52154 D12 -1.62265 -0.00296 -0.01611 -0.04669 -0.06256 -1.68521 D13 -1.65296 -0.00416 -0.03030 -0.04048 -0.07125 -1.72421 D14 0.53187 -0.00430 -0.02451 -0.05935 -0.08369 0.44818 D15 2.62467 -0.00526 -0.03062 -0.06956 -0.10005 2.52461 D16 2.55648 -0.00318 -0.01687 -0.04990 -0.06736 2.48912 D17 -1.54188 -0.00332 -0.01108 -0.06878 -0.07980 -1.62168 D18 0.55092 -0.00429 -0.01719 -0.07899 -0.09616 0.45476 D19 -2.94875 -0.00014 -0.01116 -0.01616 -0.02861 -2.97736 D20 1.12046 -0.00138 -0.01545 -0.01168 -0.02811 1.09235 D21 -0.83520 -0.00126 -0.01524 -0.03602 -0.05081 -0.88601 D22 -0.88136 0.00063 0.00408 -0.01555 -0.01210 -0.89346 D23 -3.09534 -0.00061 -0.00021 -0.01107 -0.01160 -3.10694 D24 1.23219 -0.00050 0.00000 -0.03541 -0.03430 1.19788 D25 1.29832 0.00021 -0.00481 -0.03125 -0.03600 1.26232 D26 -0.91567 -0.00103 -0.00910 -0.02676 -0.03550 -0.95116 D27 -2.87132 -0.00092 -0.00889 -0.05111 -0.05820 -2.92952 D28 -1.26774 -0.00072 -0.01377 0.03107 0.01762 -1.25013 D29 2.89728 -0.00335 -0.02113 0.00509 -0.01542 2.88186 D30 0.80629 -0.00167 -0.01657 0.02650 0.01045 0.81674 D31 0.74433 0.00140 0.01014 0.02273 0.03274 0.77707 D32 -1.37383 -0.00123 0.00278 -0.00325 -0.00030 -1.37413 D33 2.81837 0.00045 0.00734 0.01817 0.02557 2.84394 D34 2.91980 0.00009 -0.00018 0.00332 0.00314 2.92295 D35 0.80164 -0.00254 -0.00754 -0.02266 -0.02989 0.77175 D36 -1.28934 -0.00086 -0.00298 -0.00124 -0.00402 -1.29337 D37 0.70172 0.00102 -0.00094 0.04258 0.04089 0.74261 D38 -1.41532 -0.00156 -0.00988 0.02060 0.01041 -1.40491 D39 2.77747 0.00016 -0.00490 0.04123 0.03592 2.81339 D40 2.90588 0.00010 0.00348 -0.00026 0.00301 2.90889 D41 0.78884 -0.00247 -0.00546 -0.02224 -0.02747 0.76137 D42 -1.30156 -0.00075 -0.00048 -0.00161 -0.00196 -1.30352 D43 -1.26597 -0.00075 -0.00757 0.01486 0.00758 -1.25838 D44 2.90017 -0.00332 -0.01651 -0.00712 -0.02289 2.87728 D45 0.80978 -0.00160 -0.01153 0.01351 0.00261 0.81239 D46 -0.87282 -0.00044 0.00521 -0.05346 -0.04676 -0.91958 D47 -2.97993 -0.00157 -0.00071 -0.06618 -0.06537 -3.04530 D48 1.14090 0.00027 0.01127 -0.04323 -0.03292 1.10798 D49 -3.07671 -0.00044 -0.00246 -0.01099 -0.01273 -3.08943 D50 1.09936 -0.00157 -0.00837 -0.02371 -0.03134 1.06803 D51 -1.06299 0.00026 0.00360 -0.00075 0.00111 -1.06187 D52 1.15466 -0.00110 -0.00335 -0.03575 -0.03900 1.11566 D53 -0.95245 -0.00223 -0.00926 -0.04847 -0.05761 -1.01007 D54 -3.11480 -0.00040 0.00271 -0.02551 -0.02516 -3.13997 D55 2.88443 -0.00088 0.00569 0.01332 0.01851 2.90293 D56 -1.30149 -0.00150 0.00752 -0.00203 0.00492 -1.29656 D57 0.81263 0.00032 0.01214 0.00849 0.02034 0.83297 D58 0.72712 0.00022 -0.00506 0.04528 0.04085 0.76797 D59 2.82439 -0.00040 -0.00323 0.02993 0.02727 2.85166 D60 -1.34467 0.00142 0.00140 0.04045 0.04268 -1.30199 D61 -1.30490 -0.00055 -0.00377 0.02480 0.02091 -1.28399 D62 0.79237 -0.00116 -0.00194 0.00944 0.00733 0.79970 D63 2.90649 0.00065 0.00268 0.01997 0.02274 2.92923 D64 -0.08693 0.00345 0.01629 0.04269 0.05922 -0.02771 D65 1.92062 0.00489 0.02018 0.08067 0.10122 2.02184 D66 -2.23668 0.00256 0.00414 0.05973 0.06290 -2.17378 D67 -2.30000 0.00307 0.01552 0.05738 0.07311 -2.22689 D68 -0.29246 0.00452 0.01941 0.09537 0.11512 -0.17734 D69 1.83343 0.00219 0.00337 0.07443 0.07680 1.91022 D70 1.96924 0.00347 0.03045 0.03471 0.06769 2.03693 D71 -2.30641 0.00492 0.03434 0.07270 0.10970 -2.19671 D72 -0.18052 0.00259 0.01830 0.05176 0.07137 -0.10915 D73 1.90559 0.00371 0.00676 0.06010 0.06350 1.96910 D74 -1.30051 0.00204 0.00015 0.05931 0.05750 -1.24300 D75 -2.20979 0.00212 0.00723 0.02630 0.03210 -2.17769 D76 0.86730 0.00044 0.00061 0.02550 0.02610 0.89340 D77 -0.12732 0.00221 0.00383 0.03946 0.04070 -0.08663 D78 2.94977 0.00053 -0.00279 0.03867 0.03470 2.98446 D79 -1.63061 -0.00588 -0.03486 -0.13552 -0.16692 -1.79753 D80 1.56177 -0.00085 -0.00421 -0.06539 -0.06503 1.49674 D81 0.44991 -0.00775 -0.03603 -0.14042 -0.17302 0.27689 D82 -2.64089 -0.00272 -0.00538 -0.07029 -0.07113 -2.71202 D83 2.57610 -0.00705 -0.03578 -0.14470 -0.17955 2.39656 D84 -0.51470 -0.00202 -0.00513 -0.07457 -0.07766 -0.59236 D85 0.38739 -0.00240 -0.01019 -0.03783 -0.04806 0.33933 D86 2.56901 -0.00204 -0.00774 -0.04569 -0.05287 2.51615 D87 -1.62055 -0.00325 -0.01343 -0.06076 -0.07371 -1.69426 D88 -1.63788 -0.00443 -0.01967 -0.06957 -0.08957 -1.72745 D89 0.54375 -0.00407 -0.01723 -0.07743 -0.09438 0.44937 D90 2.63737 -0.00529 -0.02292 -0.09251 -0.11522 2.52214 D91 2.55715 -0.00330 -0.01382 -0.05875 -0.07300 2.48415 D92 -1.54441 -0.00294 -0.01138 -0.06661 -0.07781 -1.62222 D93 0.54921 -0.00415 -0.01707 -0.08168 -0.09865 0.45055 D94 0.39972 -0.00305 -0.01750 -0.11341 -0.13239 0.26734 D95 -2.68193 -0.00288 -0.01343 -0.11683 -0.13393 -2.81586 D96 -0.52819 0.00511 0.02898 0.15409 0.18487 -0.34332 D97 2.56629 0.00161 0.00043 0.09253 0.10618 2.67247 Item Value Threshold Converged? Maximum Force 0.019961 0.000450 NO RMS Force 0.005707 0.000300 NO Maximum Displacement 0.319371 0.001800 NO RMS Displacement 0.049540 0.001200 NO Predicted change in Energy=-2.297188D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621970 -0.133088 -0.157385 2 6 0 0.878169 0.081465 0.051060 3 6 0 -0.328749 2.344242 0.005197 4 6 0 -1.317044 1.192657 0.113374 5 1 0 -0.808347 -0.448181 -1.219895 6 1 0 -1.022667 -0.938014 0.506313 7 1 0 -2.187803 1.313502 -0.579086 8 1 0 -1.699462 1.207403 1.171347 9 6 0 1.349071 0.883466 -1.146182 10 1 0 2.464173 0.955585 -1.184871 11 6 0 0.645728 2.263475 -1.173601 12 1 0 1.358748 3.122137 -1.045220 13 1 0 -0.882930 3.316902 -0.036276 14 1 0 1.419987 -0.898077 0.079796 15 6 0 0.590075 2.268164 1.240636 16 1 0 1.481056 2.933913 1.080749 17 1 0 0.075398 2.607502 2.172764 18 6 0 1.051217 0.825417 1.371405 19 1 0 2.106638 0.796274 1.742048 20 1 0 0.398030 0.293761 2.117494 21 6 0 0.888349 0.237625 -2.447127 22 6 0 0.000389 2.319126 -2.537526 23 8 0 -0.045364 1.042672 -3.095967 24 8 0 1.227348 -0.777665 -3.020279 25 8 0 -0.335890 3.242751 -3.251048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529674 0.000000 3 C 2.499915 2.564940 0.000000 4 C 1.521196 2.461218 1.521373 0.000000 5 H 1.123809 2.177198 3.086825 2.174564 0.000000 6 H 1.117569 2.204489 3.392027 2.186508 1.807115 7 H 2.173082 3.363805 2.204516 1.119073 2.327458 8 H 2.173346 3.027699 2.128652 1.125063 3.041888 9 C 2.428190 1.516028 2.504919 2.964836 2.536370 10 H 3.430046 2.192491 3.338420 4.004903 3.561064 11 C 2.895387 2.512964 1.531565 2.579812 3.077265 12 H 3.912542 3.267793 2.134513 3.496441 4.180190 13 H 3.461964 3.684718 1.120224 2.173308 3.947450 14 H 2.193411 1.119774 3.684600 3.444362 2.618602 15 C 3.031423 2.505941 1.541537 2.462628 3.922796 16 H 3.919463 3.091956 2.186303 3.434698 4.687525 17 H 3.664254 3.395134 2.220584 2.860380 4.650629 18 C 2.460790 1.525360 2.465291 2.706689 3.434366 19 H 3.452081 2.208965 3.368081 3.811994 4.338077 20 H 2.529363 2.132078 3.032240 2.786753 3.625464 21 C 2.767925 2.503083 3.454426 3.511696 2.203453 22 C 3.473580 3.532478 2.564060 3.167307 3.169889 23 O 3.217164 3.417690 3.375145 3.455363 2.514842 24 O 3.468662 3.208294 4.617493 4.491757 2.737517 25 O 4.587906 4.729861 3.377943 4.060158 4.239313 6 7 8 9 10 6 H 0.000000 7 H 2.757709 0.000000 8 H 2.345877 1.820371 0.000000 9 C 3.416676 3.607770 3.843101 0.000000 10 H 4.313221 4.704887 4.790723 1.118101 0.000000 11 C 3.981857 3.047096 3.480515 1.549151 2.239966 12 H 4.956130 4.008300 4.234622 2.240968 2.436271 13 H 4.291648 2.451723 2.564188 3.483580 4.254196 14 H 2.479933 4.282680 3.918608 2.163780 2.475029 15 C 3.663297 3.455340 2.524280 2.861881 3.334395 16 H 4.646550 4.340658 3.620047 3.030013 3.164386 17 H 4.068599 3.790673 2.472497 3.950943 4.439459 18 C 2.856408 3.812334 2.784272 2.535810 2.923686 19 H 3.785148 4.908911 3.870545 2.987203 2.952976 20 H 2.476198 3.872718 2.475764 3.450191 3.951276 21 C 3.709032 3.756302 4.553086 1.523756 2.142890 22 C 4.573900 3.104022 4.228612 2.411618 3.123965 23 O 4.225478 3.316335 4.579644 2.402385 3.155574 24 O 4.186303 4.689953 5.484199 2.507271 2.811158 25 O 5.662881 3.780339 5.055645 3.582706 4.164201 11 12 13 14 15 11 C 0.000000 12 H 1.123468 0.000000 13 H 2.177156 2.465973 0.000000 14 H 3.487964 4.175109 4.804471 0.000000 15 C 2.414882 2.558372 2.213616 3.472950 0.000000 16 H 2.495867 2.137787 2.642509 3.961033 1.123669 17 H 3.412007 3.502465 2.510279 4.298549 1.117545 18 C 2.951184 3.348070 3.453981 2.185104 1.520286 19 H 3.576023 3.706459 4.295755 2.470910 2.172059 20 H 3.843492 4.350339 3.926699 2.572370 2.168877 21 C 2.405162 3.241455 4.293201 2.820956 4.220385 22 C 1.509918 2.171853 2.834089 4.383609 3.824243 23 O 2.379802 3.240566 3.903247 3.999903 4.551014 24 O 3.605140 4.373395 5.488444 3.108387 5.276228 25 O 2.497668 2.784246 3.261826 5.596792 4.688545 16 17 18 19 20 16 H 0.000000 17 H 1.809672 0.000000 18 C 2.171404 2.184085 0.000000 19 H 2.323396 2.755358 1.118990 0.000000 20 H 3.036147 2.336781 1.125149 1.820116 0.000000 21 C 4.479641 5.255531 3.866938 4.398352 4.591223 22 C 3.957557 4.719706 4.314528 5.007007 5.092096 23 O 4.832360 5.497527 4.605117 5.300774 5.285607 24 O 5.537022 6.305081 4.678438 5.092169 5.313420 25 O 4.707563 5.476353 5.397652 6.073072 6.168989 21 22 23 24 25 21 C 0.000000 22 C 2.264795 0.000000 23 O 1.393168 1.394017 0.000000 24 O 1.214181 3.365798 2.222421 0.000000 25 O 3.343028 1.214611 2.224590 4.319805 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893849 0.944545 1.303213 2 6 0 -1.079177 1.251461 -0.183850 3 6 0 -1.023308 -1.286514 0.182861 4 6 0 -1.158532 -0.540237 1.501710 5 1 0 0.162234 1.184276 1.603487 6 1 0 -1.572380 1.561047 1.942339 7 1 0 -0.476703 -0.945503 2.291137 8 1 0 -2.221402 -0.690866 1.838438 9 6 0 0.133738 0.664983 -0.878990 10 1 0 0.188554 0.976517 -1.951414 11 6 0 0.167708 -0.871741 -0.686125 12 1 0 0.059201 -1.437645 -1.650573 13 1 0 -0.978022 -2.389359 0.374132 14 1 0 -1.111979 2.356657 -0.360942 15 6 0 -2.246843 -0.910470 -0.676143 16 1 0 -2.066955 -1.232615 -1.737508 17 1 0 -3.181892 -1.410512 -0.323231 18 6 0 -2.388204 0.602250 -0.621683 19 1 0 -2.744660 0.986112 -1.610484 20 1 0 -3.149366 0.875398 0.160611 21 6 0 1.420575 1.124003 -0.204317 22 6 0 1.523218 -1.134776 -0.075177 23 8 0 2.065958 0.053623 0.411056 24 8 0 1.986363 2.197701 -0.168382 25 8 0 2.242855 -2.113140 -0.060797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2936435 0.8551393 0.6545895 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 497.5862310661 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\am1semi_optfreq_endo_product4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 -0.012689 -0.005366 0.007858 Ang= -1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.198429728753 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9960 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 -0.005236968 -0.000657361 0.001602213 2 6 -0.002555872 -0.008111199 0.002875269 3 6 0.004259122 0.007793278 0.005825269 4 6 -0.004105667 -0.001529821 -0.001686353 5 1 -0.004360622 -0.003598648 0.003047084 6 1 0.001320726 0.000574308 0.000975122 7 1 0.001271913 0.002094190 0.000095721 8 1 -0.003836787 -0.001417527 -0.002317532 9 6 0.005033084 0.006019083 -0.008547168 10 1 0.000758854 0.003210820 0.002842459 11 6 -0.004012689 -0.001260393 0.004499199 12 1 0.002580475 -0.002004760 -0.006292751 13 1 0.000607414 0.000435989 0.000750112 14 1 0.000371543 -0.001047294 0.000638065 15 6 0.000501559 0.000651321 -0.002529108 16 1 -0.001986704 0.000826969 0.002908837 17 1 -0.001906252 -0.000285886 -0.002143946 18 6 0.003235521 -0.000839247 0.003389497 19 1 -0.000456896 -0.001892152 -0.002277233 20 1 0.003671118 0.000818367 0.002511830 21 6 0.006480526 0.007326432 0.008698396 22 6 0.008245527 -0.001008336 0.010812354 23 8 0.000290947 -0.000923888 -0.015415918 24 8 0.000010610 -0.011525912 -0.005746036 25 8 -0.010180481 0.006351667 -0.004515377 ------------------------------------------------------------------- Cartesian Forces: Max 0.015415918 RMS 0.004574498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013931895 RMS 0.002488752 Search for a local minimum. Step number 3 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.11D-02 DEPred=-2.30D-02 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 7.24D-01 DXNew= 8.4853D-01 2.1707D+00 Trust test= 9.17D-01 RLast= 7.24D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00330 0.00441 0.00490 0.00603 0.00616 Eigenvalues --- 0.00999 0.01971 0.02094 0.02709 0.02937 Eigenvalues --- 0.03251 0.03847 0.04032 0.04176 0.04411 Eigenvalues --- 0.04599 0.04724 0.04837 0.04953 0.05108 Eigenvalues --- 0.05342 0.05477 0.05745 0.06208 0.06941 Eigenvalues --- 0.07096 0.07366 0.07447 0.07724 0.07925 Eigenvalues --- 0.07957 0.08390 0.08625 0.08717 0.10138 Eigenvalues --- 0.11308 0.12929 0.15951 0.18274 0.21226 Eigenvalues --- 0.22135 0.24108 0.24562 0.24868 0.25000 Eigenvalues --- 0.25945 0.27061 0.27826 0.28018 0.28862 Eigenvalues --- 0.29282 0.29364 0.34431 0.36580 0.37131 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37345 Eigenvalues --- 0.38236 0.39970 0.80285 0.90411 RFO step: Lambda=-1.38383253D-02 EMin= 3.30118621D-03 Quartic linear search produced a step of 0.19546. Iteration 1 RMS(Cart)= 0.06088549 RMS(Int)= 0.00323198 Iteration 2 RMS(Cart)= 0.00384531 RMS(Int)= 0.00086211 Iteration 3 RMS(Cart)= 0.00002203 RMS(Int)= 0.00086192 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00086192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89066 0.00895 -0.01009 0.03115 0.02085 2.91152 R2 2.87464 0.00302 -0.00527 0.01011 0.00470 2.87934 R3 2.12369 -0.00115 0.00979 -0.01041 -0.00062 2.12307 R4 2.11190 -0.00031 0.00747 -0.00813 -0.00066 2.11124 R5 2.86488 0.01393 -0.01569 0.04816 0.03236 2.89724 R6 2.11607 0.00111 0.00796 -0.00459 0.00337 2.11944 R7 2.88251 0.00282 -0.00127 0.00813 0.00722 2.88973 R8 2.87498 0.00675 -0.00333 0.01467 0.01143 2.88641 R9 2.89424 0.00512 -0.00912 0.00984 0.00047 2.89471 R10 2.11692 0.00005 0.00812 -0.00742 0.00070 2.11762 R11 2.91308 -0.00114 -0.00405 -0.00193 -0.00586 2.90723 R12 2.11474 -0.00082 0.00793 -0.00958 -0.00164 2.11310 R13 2.12606 -0.00089 0.00922 -0.01045 -0.00123 2.12483 R14 2.11291 0.00087 0.00789 -0.00486 0.00303 2.11594 R15 2.92747 0.00189 0.00132 -0.00548 -0.00535 2.92212 R16 2.87948 0.00276 -0.00361 0.00687 0.00409 2.88357 R17 2.12305 -0.00061 0.00895 -0.00947 -0.00052 2.12253 R18 2.85333 0.00163 -0.00241 0.00927 0.00569 2.85902 R19 2.12343 -0.00150 0.00892 -0.01190 -0.00298 2.12045 R20 2.11185 -0.00100 0.00768 -0.00981 -0.00213 2.10973 R21 2.87292 0.00295 -0.00695 0.01764 0.01135 2.88428 R22 2.11459 -0.00114 0.00818 -0.01022 -0.00204 2.11254 R23 2.12622 -0.00085 0.00941 -0.01023 -0.00082 2.12540 R24 2.63271 0.00674 -0.00738 0.02673 0.02041 2.65312 R25 2.29447 0.01235 -0.00422 0.02429 0.02007 2.31454 R26 2.63431 0.00680 -0.00814 0.03270 0.02458 2.65889 R27 2.29528 0.01030 -0.00301 0.02243 0.01942 2.31471 A1 1.87718 -0.00113 -0.00215 0.00893 0.00554 1.88272 A2 1.90795 0.00171 0.00784 0.01878 0.02694 1.93489 A3 1.95165 0.00038 -0.00747 -0.00736 -0.01438 1.93727 A4 1.91437 -0.00046 -0.00149 0.00045 -0.00119 1.91318 A5 1.93711 0.00099 0.00648 -0.00375 0.00323 1.94033 A6 1.87557 -0.00145 -0.00311 -0.01649 -0.01960 1.85597 A7 1.84544 0.00243 0.00398 0.04098 0.04492 1.89036 A8 1.93406 0.00031 0.00160 0.00901 0.01027 1.94432 A9 1.87299 -0.00030 0.00126 -0.00120 0.00051 1.87350 A10 1.91000 0.00063 -0.00174 0.00417 0.00145 1.91145 A11 1.97179 -0.00234 -0.00492 -0.03145 -0.03712 1.93467 A12 1.92787 -0.00061 0.00020 -0.01862 -0.01841 1.90946 A13 2.01322 0.00179 -0.00755 -0.00502 -0.01292 2.00030 A14 1.91612 -0.00046 0.00024 -0.00738 -0.00745 1.90867 A15 1.86800 -0.00006 -0.00055 0.00992 0.00973 1.87774 A16 1.90928 -0.00055 -0.00120 -0.00168 -0.00268 1.90660 A17 1.80801 -0.00068 0.00888 0.00607 0.01425 1.82225 A18 1.94699 -0.00004 0.00090 -0.00082 0.00050 1.94750 A19 1.92859 0.00071 0.00452 0.00175 0.00518 1.93376 A20 1.91719 0.00123 0.00616 0.01632 0.02282 1.94001 A21 1.91146 -0.00097 -0.00513 -0.00819 -0.01297 1.89849 A22 1.96030 -0.00062 -0.00767 -0.00622 -0.01373 1.94656 A23 1.85225 0.00045 0.00491 0.01112 0.01640 1.86865 A24 1.89229 -0.00090 -0.00319 -0.01577 -0.01898 1.87331 A25 1.95113 0.00053 -0.00411 -0.00693 -0.01135 1.93978 A26 1.92219 -0.00178 0.00291 -0.00833 -0.00678 1.91541 A27 1.93489 0.00152 -0.00094 0.02636 0.02739 1.96228 A28 1.97657 -0.00010 0.00055 -0.01827 -0.01717 1.95940 A29 1.87480 -0.00106 -0.00067 -0.00203 -0.00274 1.87206 A30 1.79793 0.00102 0.00275 0.01238 0.01353 1.81145 A31 1.89888 0.00109 -0.00267 0.01085 0.00823 1.90711 A32 1.84996 0.00038 0.00776 0.01167 0.01918 1.86914 A33 2.00575 0.00070 -0.00157 0.00487 0.00489 2.01063 A34 1.97216 -0.00077 0.00052 -0.01595 -0.01511 1.95705 A35 1.81612 0.00021 0.00436 0.00757 0.00931 1.82543 A36 1.92443 -0.00162 -0.00872 -0.01985 -0.02789 1.89654 A37 1.90640 -0.00088 0.00970 -0.00317 0.00667 1.91307 A38 1.95949 -0.00122 -0.00601 -0.01640 -0.02199 1.93750 A39 1.87189 0.00197 -0.00281 0.01615 0.01220 1.88409 A40 1.87963 -0.00012 -0.00442 -0.00661 -0.01118 1.86845 A41 1.91132 0.00041 -0.00344 0.00811 0.00484 1.91616 A42 1.93490 -0.00016 0.00698 0.00233 0.00979 1.94468 A43 1.93262 -0.00075 0.00532 -0.00778 -0.00339 1.92923 A44 1.96169 -0.00103 -0.00657 -0.01310 -0.01936 1.94233 A45 1.85215 0.00115 0.00423 0.01611 0.02059 1.87274 A46 1.91697 0.00197 0.00551 0.01700 0.02290 1.93987 A47 1.90643 -0.00028 -0.00552 0.00183 -0.00357 1.90286 A48 1.89189 -0.00111 -0.00338 -0.01417 -0.01756 1.87433 A49 1.93408 0.00079 -0.00532 0.00663 -0.00129 1.93279 A50 2.30908 0.00179 0.01843 -0.00128 0.01803 2.32711 A51 2.03809 -0.00253 -0.01314 -0.00278 -0.01504 2.02305 A52 1.91999 0.00202 -0.00247 0.01863 0.01046 1.93046 A53 2.31448 0.00138 0.01670 -0.00471 0.01404 2.32852 A54 2.03967 -0.00332 -0.01577 -0.00698 -0.02041 2.01926 A55 1.89711 -0.00315 0.01777 -0.00417 0.00928 1.90640 D1 -1.28315 0.00253 0.00517 0.06362 0.06942 -1.21372 D2 2.93208 0.00020 0.00413 0.02991 0.03411 2.96619 D3 0.82588 0.00094 0.00219 0.04809 0.05026 0.87614 D4 0.79433 0.00228 0.00652 0.07975 0.08678 0.88111 D5 -1.27362 -0.00005 0.00548 0.04604 0.05147 -1.22216 D6 2.90336 0.00069 0.00354 0.06422 0.06762 2.97098 D7 2.86907 0.00182 0.00330 0.06690 0.07070 2.93977 D8 0.80112 -0.00051 0.00226 0.03318 0.03538 0.83650 D9 -1.30509 0.00023 0.00032 0.05136 0.05154 -1.25355 D10 0.34915 -0.00177 -0.00660 -0.06672 -0.07341 0.27574 D11 2.52154 -0.00120 -0.00903 -0.06198 -0.07106 2.45048 D12 -1.68521 -0.00215 -0.01223 -0.07639 -0.08860 -1.77381 D13 -1.72421 -0.00290 -0.01393 -0.09469 -0.10853 -1.83274 D14 0.44818 -0.00233 -0.01636 -0.08996 -0.10617 0.34201 D15 2.52461 -0.00328 -0.01956 -0.10437 -0.12372 2.40090 D16 2.48912 -0.00142 -0.01317 -0.07228 -0.08558 2.40354 D17 -1.62168 -0.00086 -0.01560 -0.06755 -0.08323 -1.70491 D18 0.45476 -0.00180 -0.01880 -0.08196 -0.10077 0.35399 D19 -2.97736 -0.00260 -0.00559 -0.08566 -0.09187 -3.06923 D20 1.09235 -0.00149 -0.00549 -0.04991 -0.05620 1.03614 D21 -0.88601 -0.00256 -0.00993 -0.07497 -0.08442 -0.97043 D22 -0.89346 -0.00053 -0.00237 -0.04973 -0.05216 -0.94562 D23 -3.10694 0.00058 -0.00227 -0.01398 -0.01649 -3.12343 D24 1.19788 -0.00049 -0.00670 -0.03903 -0.04471 1.15318 D25 1.26232 -0.00250 -0.00704 -0.09287 -0.09943 1.16289 D26 -0.95116 -0.00139 -0.00694 -0.05711 -0.06376 -1.01492 D27 -2.92952 -0.00246 -0.01138 -0.08217 -0.09197 -3.02150 D28 -1.25013 0.00032 0.00344 0.02431 0.02794 -1.22218 D29 2.88186 -0.00094 -0.00301 0.01744 0.01468 2.89654 D30 0.81674 0.00025 0.00204 0.03180 0.03401 0.85075 D31 0.77707 0.00180 0.00640 0.05610 0.06209 0.83916 D32 -1.37413 0.00054 -0.00006 0.04922 0.04882 -1.32531 D33 2.84394 0.00173 0.00500 0.06358 0.06815 2.91209 D34 2.92295 0.00048 0.00061 0.02500 0.02589 2.94884 D35 0.77175 -0.00078 -0.00584 0.01813 0.01263 0.78438 D36 -1.29337 0.00041 -0.00079 0.03249 0.03195 -1.26142 D37 0.74261 0.00109 0.00799 0.05350 0.06065 0.80327 D38 -1.40491 -0.00058 0.00204 0.03552 0.03716 -1.36775 D39 2.81339 0.00057 0.00702 0.05115 0.05762 2.87101 D40 2.90889 0.00132 0.00059 0.04144 0.04167 2.95056 D41 0.76137 -0.00035 -0.00537 0.02346 0.01818 0.77955 D42 -1.30352 0.00080 -0.00038 0.03909 0.03863 -1.26488 D43 -1.25838 0.00098 0.00148 0.04221 0.04385 -1.21454 D44 2.87728 -0.00069 -0.00447 0.02424 0.02035 2.89764 D45 0.81239 0.00046 0.00051 0.03986 0.04081 0.85320 D46 -0.91958 -0.00056 -0.00914 -0.04378 -0.05217 -0.97175 D47 -3.04530 -0.00046 -0.01278 -0.03750 -0.04999 -3.09530 D48 1.10798 0.00087 -0.00643 -0.02386 -0.03159 1.07639 D49 -3.08943 -0.00083 -0.00249 -0.02879 -0.03072 -3.12015 D50 1.06803 -0.00074 -0.00612 -0.02251 -0.02855 1.03948 D51 -1.06187 0.00060 0.00022 -0.00887 -0.01014 -1.07201 D52 1.11566 -0.00017 -0.00762 -0.03031 -0.03773 1.07793 D53 -1.01007 -0.00007 -0.01126 -0.02403 -0.03556 -1.04562 D54 -3.13997 0.00127 -0.00492 -0.01039 -0.01715 3.12607 D55 2.90293 0.00176 0.00362 0.04758 0.05096 2.95390 D56 -1.29656 0.00026 0.00096 0.02686 0.02777 -1.26879 D57 0.83297 0.00064 0.00397 0.03049 0.03436 0.86733 D58 0.76797 0.00009 0.00799 0.04548 0.05364 0.82161 D59 2.85166 -0.00141 0.00533 0.02475 0.03044 2.88210 D60 -1.30199 -0.00104 0.00834 0.02839 0.03704 -1.26496 D61 -1.28399 0.00114 0.00409 0.04437 0.04833 -1.23566 D62 0.79970 -0.00036 0.00143 0.02365 0.02513 0.82484 D63 2.92923 0.00002 0.00445 0.02728 0.03173 2.96096 D64 -0.02771 0.00096 0.01158 0.04263 0.05427 0.02656 D65 2.02184 0.00167 0.01979 0.05462 0.07426 2.09610 D66 -2.17378 -0.00055 0.01230 0.02697 0.03867 -2.13511 D67 -2.22689 0.00175 0.01429 0.07248 0.08702 -2.13986 D68 -0.17734 0.00247 0.02250 0.08447 0.10702 -0.07032 D69 1.91022 0.00024 0.01501 0.05682 0.07143 1.98165 D70 2.03693 0.00246 0.01323 0.07607 0.09040 2.12733 D71 -2.19671 0.00318 0.02144 0.08806 0.11040 -2.08631 D72 -0.10915 0.00095 0.01395 0.06041 0.07481 -0.03434 D73 1.96910 -0.00056 0.01241 0.01201 0.02370 1.99279 D74 -1.24300 0.00033 0.01124 0.05900 0.06966 -1.17335 D75 -2.17769 0.00034 0.00627 0.01831 0.02480 -2.15289 D76 0.89340 0.00123 0.00510 0.06530 0.07076 0.96416 D77 -0.08663 0.00025 0.00795 0.00271 0.01067 -0.07596 D78 2.98446 0.00114 0.00678 0.04969 0.05663 3.04109 D79 -1.79753 -0.00368 -0.03263 -0.12928 -0.16075 -1.95829 D80 1.49674 -0.00401 -0.01271 -0.18741 -0.19891 1.29783 D81 0.27689 -0.00182 -0.03382 -0.10825 -0.14152 0.13537 D82 -2.71202 -0.00215 -0.01390 -0.16638 -0.17967 -2.89170 D83 2.39656 -0.00344 -0.03509 -0.13303 -0.16817 2.22838 D84 -0.59236 -0.00378 -0.01518 -0.19115 -0.20633 -0.79869 D85 0.33933 -0.00091 -0.00939 -0.04523 -0.05486 0.28448 D86 2.51615 -0.00135 -0.01033 -0.05537 -0.06580 2.45035 D87 -1.69426 -0.00170 -0.01441 -0.06141 -0.07580 -1.77006 D88 -1.72745 -0.00121 -0.01751 -0.05510 -0.07269 -1.80013 D89 0.44937 -0.00165 -0.01845 -0.06523 -0.08363 0.36574 D90 2.52214 -0.00201 -0.02252 -0.07127 -0.09363 2.42852 D91 2.48415 -0.00122 -0.01427 -0.05347 -0.06797 2.41618 D92 -1.62222 -0.00166 -0.01521 -0.06361 -0.07890 -1.70113 D93 0.45055 -0.00202 -0.01928 -0.06965 -0.08890 0.36165 D94 0.26734 -0.00226 -0.02588 -0.07541 -0.10202 0.16532 D95 -2.81586 -0.00317 -0.02618 -0.11432 -0.14056 -2.95643 D96 -0.34332 0.00274 0.03613 0.11718 0.15406 -0.18926 D97 2.67247 0.00338 0.02075 0.16486 0.18762 2.86008 Item Value Threshold Converged? Maximum Force 0.013932 0.000450 NO RMS Force 0.002489 0.000300 NO Maximum Displacement 0.342815 0.001800 NO RMS Displacement 0.060866 0.001200 NO Predicted change in Energy=-1.085296D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673072 -0.129885 -0.118393 2 6 0 0.847345 0.061245 0.041559 3 6 0 -0.316287 2.352614 0.012493 4 6 0 -1.339974 1.222446 0.100805 5 1 0 -0.922498 -0.511431 -1.145242 6 1 0 -1.058804 -0.891559 0.602192 7 1 0 -2.184479 1.376786 -0.615693 8 1 0 -1.772038 1.248926 1.138553 9 6 0 1.357015 0.884313 -1.147290 10 1 0 2.471476 0.988585 -1.118122 11 6 0 0.640998 2.254492 -1.179328 12 1 0 1.362564 3.111070 -1.094608 13 1 0 -0.851418 3.336513 -0.023724 14 1 0 1.382665 -0.923836 0.072295 15 6 0 0.596860 2.250133 1.246370 16 1 0 1.477112 2.934690 1.121350 17 1 0 0.059410 2.573214 2.170034 18 6 0 1.077275 0.805677 1.357366 19 1 0 2.150436 0.760274 1.667185 20 1 0 0.476283 0.279194 2.148952 21 6 0 0.996196 0.253938 -2.489253 22 6 0 -0.017249 2.308762 -2.540474 23 8 0 0.097621 1.069023 -3.195887 24 8 0 1.344014 -0.775123 -3.055115 25 8 0 -0.517300 3.212952 -3.198307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540710 0.000000 3 C 2.511419 2.570069 0.000000 4 C 1.523681 2.477148 1.527421 0.000000 5 H 1.123481 2.206536 3.148110 2.175603 0.000000 6 H 1.117219 2.203532 3.379902 2.190767 1.793489 7 H 2.191281 3.369657 2.199318 1.118204 2.332034 8 H 2.165354 3.078173 2.146007 1.124411 3.006043 9 C 2.491682 1.533155 2.510169 2.990957 2.672880 10 H 3.484051 2.200595 3.303103 4.008444 3.710773 11 C 2.921920 2.518626 1.531816 2.574512 3.177422 12 H 3.949759 3.295111 2.149295 3.507082 4.283292 13 H 3.472273 3.690181 1.120595 2.173356 4.008682 14 H 2.211962 1.121560 3.691224 3.467001 2.639366 15 C 3.023209 2.511084 1.538438 2.473820 3.956576 16 H 3.943586 3.133566 2.187385 3.450980 4.771930 17 H 3.616652 3.385445 2.201090 2.839817 4.633599 18 C 2.473228 1.529181 2.478651 2.756036 3.463656 19 H 3.457292 2.197577 3.370204 3.853584 4.355445 20 H 2.574726 2.150882 3.080859 2.895413 3.665159 21 C 2.924851 2.542497 3.519344 3.619958 2.464455 22 C 3.499082 3.530687 2.570795 3.147386 3.274085 23 O 3.391507 3.472572 3.480321 3.599777 2.782736 24 O 3.620678 3.245856 4.685036 4.599337 2.975605 25 O 4.548043 4.721466 3.330139 3.939930 4.272036 6 7 8 9 10 6 H 0.000000 7 H 2.809942 0.000000 8 H 2.319064 1.806609 0.000000 9 C 3.471396 3.614873 3.892170 0.000000 10 H 4.353998 4.699048 4.813290 1.119708 0.000000 11 C 3.995094 3.011872 3.493777 1.546318 2.226413 12 H 4.976263 3.977262 4.275549 2.227388 2.394824 13 H 4.279179 2.442951 2.560556 3.486095 4.213323 14 H 2.498520 4.300082 3.976172 2.181157 2.501990 15 C 3.609213 3.459171 2.574047 2.858830 3.270552 16 H 4.619586 4.341846 3.660474 3.060260 3.129109 17 H 3.963986 3.771837 2.484329 3.942183 4.375053 18 C 2.830854 3.854630 2.891874 2.521455 2.846979 19 H 3.763241 4.937925 3.987986 2.926802 2.813029 20 H 2.473787 3.990943 2.648817 3.465121 3.893302 21 C 3.884870 3.858458 4.670555 1.525918 2.143864 22 C 4.604697 3.044707 4.211623 2.420459 3.155900 23 O 4.427934 3.458338 4.723913 2.411834 3.155750 24 O 4.377555 4.799141 5.602982 2.528575 2.851977 25 O 5.619967 3.580626 4.923425 3.625230 4.267055 11 12 13 14 15 11 C 0.000000 12 H 1.123192 0.000000 13 H 2.175659 2.469682 0.000000 14 H 3.495483 4.200301 4.811540 0.000000 15 C 2.426104 2.609156 2.211531 3.474193 0.000000 16 H 2.540644 2.225915 2.625777 3.999707 1.122092 17 H 3.414390 3.556036 2.494956 4.287292 1.116418 18 C 2.953679 3.377632 3.468774 2.176209 1.526293 19 H 3.551581 3.711399 4.302012 2.443230 2.193253 20 H 3.873807 4.396100 3.978757 2.565406 2.171127 21 C 2.417495 3.200385 4.358299 2.845705 4.254308 22 C 1.512929 2.153628 2.843614 4.385888 3.836764 23 O 2.401480 3.191459 4.013079 4.037801 4.623625 24 O 3.631994 4.352750 5.560108 3.131183 5.311609 25 O 2.517256 2.823087 3.194507 5.605330 4.682257 16 17 18 19 20 16 H 0.000000 17 H 1.800079 0.000000 18 C 2.179052 2.195602 0.000000 19 H 2.340809 2.812828 1.117910 0.000000 20 H 3.018159 2.331685 1.124715 1.807297 0.000000 21 C 4.522627 5.288248 3.886832 4.343342 4.667321 22 C 4.004229 4.718549 4.318611 4.980067 5.133559 23 O 4.901249 5.572895 4.664888 5.287612 5.416134 24 O 5.587780 6.337488 4.694685 5.030694 5.380228 25 O 4.765977 5.436998 5.393681 6.066750 6.179589 21 22 23 24 25 21 C 0.000000 22 C 2.291723 0.000000 23 O 1.403970 1.407023 0.000000 24 O 1.224804 3.410020 2.230288 0.000000 25 O 3.398410 1.224890 2.230374 4.403378 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941276 0.839779 1.407477 2 6 0 -1.055272 1.282076 -0.063973 3 6 0 -1.061860 -1.284332 0.072996 4 6 0 -1.180809 -0.663907 1.463657 5 1 0 0.077653 1.075016 1.818156 6 1 0 -1.673019 1.389180 2.048483 7 1 0 -0.490179 -1.155586 2.192809 8 1 0 -2.231139 -0.850022 1.819281 9 6 0 0.148252 0.720857 -0.830215 10 1 0 0.152738 1.076725 -1.891857 11 6 0 0.158354 -0.822141 -0.729449 12 1 0 0.095283 -1.312461 -1.737997 13 1 0 -1.042034 -2.400977 0.164888 14 1 0 -1.069613 2.399810 -0.155407 15 6 0 -2.267570 -0.805879 -0.754130 16 1 0 -2.116166 -1.077307 -1.832320 17 1 0 -3.207116 -1.307267 -0.419087 18 6 0 -2.363693 0.710707 -0.611663 19 1 0 -2.640947 1.190221 -1.582704 20 1 0 -3.172957 0.958841 0.128948 21 6 0 1.478840 1.134651 -0.208333 22 6 0 1.498984 -1.154969 -0.112288 23 8 0 2.157835 0.017016 0.302537 24 8 0 2.055171 2.209338 -0.094161 25 8 0 2.141218 -2.192257 -0.003084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2659398 0.8432607 0.6431690 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 494.8731650921 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\am1semi_optfreq_endo_product4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 -0.025794 0.002999 0.010146 Ang= -3.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.206779744159 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9958 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 0.005249722 0.004120322 -0.003646065 2 6 -0.005293345 -0.001842531 -0.003517934 3 6 0.002533069 0.001973633 0.002928441 4 6 0.000809445 -0.000686225 0.000959754 5 1 0.002752091 -0.000060048 0.000813927 6 1 0.001522426 0.000914475 0.002055378 7 1 0.001841662 0.000263086 -0.001539830 8 1 -0.001879028 0.000396946 -0.001345711 9 6 -0.002798153 -0.004165188 -0.005033287 10 1 -0.000142778 0.001354166 0.002951981 11 6 -0.006525545 -0.002243943 -0.000859462 12 1 0.001896981 -0.001059338 -0.003283600 13 1 0.000851934 0.000475276 0.000942889 14 1 -0.002065102 -0.000071541 -0.001574709 15 6 0.001552905 -0.002231705 -0.002950477 16 1 -0.001041975 0.000285421 0.001096160 17 1 -0.001678791 -0.001449606 -0.000098958 18 6 -0.001629109 0.001363262 0.001302856 19 1 0.000144223 0.000961363 -0.001986510 20 1 0.002199962 0.000362991 0.000334994 21 6 -0.003127812 -0.002568496 0.000596192 22 6 0.000873126 -0.000135728 -0.006234187 23 8 0.007427212 0.004407816 0.002805816 24 8 -0.004624727 0.010643879 0.006439129 25 8 0.001151609 -0.011008286 0.008843212 ------------------------------------------------------------------- Cartesian Forces: Max 0.011008286 RMS 0.003343285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013345529 RMS 0.002245390 Search for a local minimum. Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.35D-03 DEPred=-1.09D-02 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 7.99D-01 DXNew= 1.4270D+00 2.3959D+00 Trust test= 7.69D-01 RLast= 7.99D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00423 0.00491 0.00602 0.00648 Eigenvalues --- 0.00862 0.01993 0.02094 0.02756 0.02936 Eigenvalues --- 0.03155 0.03809 0.04035 0.04243 0.04516 Eigenvalues --- 0.04545 0.04683 0.04759 0.04917 0.05061 Eigenvalues --- 0.05408 0.05465 0.05692 0.06099 0.06987 Eigenvalues --- 0.07224 0.07500 0.07589 0.07795 0.07959 Eigenvalues --- 0.08050 0.08425 0.08687 0.08831 0.10000 Eigenvalues --- 0.11430 0.12990 0.16226 0.18403 0.21257 Eigenvalues --- 0.22256 0.24277 0.24735 0.24872 0.24947 Eigenvalues --- 0.26104 0.27023 0.27907 0.28155 0.28897 Eigenvalues --- 0.29296 0.29550 0.34411 0.37132 0.37197 Eigenvalues --- 0.37219 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37518 Eigenvalues --- 0.39473 0.46282 0.80339 0.98404 RFO step: Lambda=-8.50235635D-03 EMin= 3.20489416D-03 Quartic linear search produced a step of 0.39278. Iteration 1 RMS(Cart)= 0.05518967 RMS(Int)= 0.00856537 Iteration 2 RMS(Cart)= 0.00702544 RMS(Int)= 0.00073566 Iteration 3 RMS(Cart)= 0.00014738 RMS(Int)= 0.00071694 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00071694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91152 -0.00938 0.00819 -0.03164 -0.02361 2.88791 R2 2.87934 -0.00143 0.00184 -0.00281 -0.00136 2.87798 R3 2.12307 -0.00133 -0.00024 -0.00317 -0.00341 2.11966 R4 2.11124 0.00018 -0.00026 0.00154 0.00128 2.11252 R5 2.89724 -0.00644 0.01271 -0.02348 -0.01062 2.88662 R6 2.11944 -0.00097 0.00133 -0.00196 -0.00064 2.11880 R7 2.88973 0.00059 0.00284 -0.00256 0.00038 2.89011 R8 2.88641 -0.00224 0.00449 -0.00883 -0.00451 2.88190 R9 2.89471 -0.00254 0.00019 -0.00592 -0.00583 2.88888 R10 2.11762 -0.00002 0.00028 0.00089 0.00117 2.11879 R11 2.90723 -0.00221 -0.00230 -0.00545 -0.00765 2.89958 R12 2.11310 -0.00037 -0.00065 -0.00006 -0.00070 2.11240 R13 2.12483 -0.00051 -0.00048 -0.00047 -0.00095 2.12388 R14 2.11594 0.00006 0.00119 0.00096 0.00216 2.11810 R15 2.92212 -0.00435 -0.00210 -0.00889 -0.01143 2.91069 R16 2.88357 -0.00853 0.00160 -0.03170 -0.03004 2.85353 R17 2.12253 0.00016 -0.00020 0.00145 0.00124 2.12377 R18 2.85902 -0.00539 0.00223 -0.01861 -0.01670 2.84232 R19 2.12045 -0.00077 -0.00117 -0.00115 -0.00232 2.11812 R20 2.10973 0.00031 -0.00084 0.00191 0.00108 2.11080 R21 2.88428 -0.00132 0.00446 -0.00923 -0.00442 2.87986 R22 2.11254 -0.00045 -0.00080 -0.00036 -0.00117 2.11138 R23 2.12540 -0.00111 -0.00032 -0.00229 -0.00262 2.12279 R24 2.65312 -0.00687 0.00802 -0.02388 -0.01530 2.63782 R25 2.31454 -0.01323 0.00788 -0.02100 -0.01312 2.30143 R26 2.65889 -0.00796 0.00965 -0.02815 -0.01816 2.64072 R27 2.31471 -0.01335 0.00763 -0.02145 -0.01382 2.30089 A1 1.88272 0.00209 0.00218 0.01761 0.01874 1.90146 A2 1.93489 -0.00260 0.01058 -0.02925 -0.01879 1.91610 A3 1.93727 -0.00096 -0.00565 -0.01063 -0.01577 1.92150 A4 1.91318 0.00110 -0.00047 0.01231 0.01205 1.92523 A5 1.94033 -0.00099 0.00127 -0.00492 -0.00311 1.93723 A6 1.85597 0.00129 -0.00770 0.01428 0.00623 1.86219 A7 1.89036 -0.00188 0.01764 -0.01233 0.00513 1.89549 A8 1.94432 -0.00036 0.00403 -0.01015 -0.00641 1.93792 A9 1.87350 0.00143 0.00020 0.01620 0.01675 1.89025 A10 1.91145 0.00032 0.00057 -0.00201 -0.00152 1.90993 A11 1.93467 -0.00006 -0.01458 -0.00571 -0.02089 1.91378 A12 1.90946 0.00054 -0.00723 0.01387 0.00674 1.91620 A13 2.00030 -0.00316 -0.00507 -0.03669 -0.04204 1.95827 A14 1.90867 0.00045 -0.00293 0.00450 0.00112 1.90979 A15 1.87774 0.00127 0.00382 0.01021 0.01461 1.89234 A16 1.90660 0.00097 -0.00105 0.00455 0.00364 1.91024 A17 1.82225 0.00065 0.00560 0.02029 0.02524 1.84750 A18 1.94750 -0.00018 0.00020 -0.00240 -0.00200 1.94550 A19 1.93376 -0.00128 0.00203 -0.00628 -0.00570 1.92807 A20 1.94001 0.00074 0.00896 -0.00742 0.00147 1.94148 A21 1.89849 0.00036 -0.00509 0.01355 0.00914 1.90763 A22 1.94656 -0.00046 -0.00539 -0.01152 -0.01629 1.93028 A23 1.86865 0.00094 0.00644 0.01092 0.01753 1.88618 A24 1.87331 -0.00023 -0.00745 0.00253 -0.00501 1.86829 A25 1.93978 -0.00049 -0.00446 -0.00493 -0.00965 1.93013 A26 1.91541 0.00128 -0.00266 0.00393 0.00041 1.91581 A27 1.96228 -0.00134 0.01076 -0.01809 -0.00610 1.95619 A28 1.95940 -0.00043 -0.00674 -0.00455 -0.01088 1.94853 A29 1.87206 0.00191 -0.00107 0.02522 0.02444 1.89651 A30 1.81145 -0.00099 0.00531 -0.00142 0.00267 1.81412 A31 1.90711 0.00024 0.00323 0.00293 0.00532 1.91243 A32 1.86914 0.00088 0.00753 0.01956 0.02704 1.89618 A33 2.01063 -0.00011 0.00192 -0.00806 -0.00463 2.00601 A34 1.95705 -0.00057 -0.00594 -0.00635 -0.01195 1.94511 A35 1.82543 -0.00091 0.00366 -0.00724 -0.00495 1.82048 A36 1.89654 0.00039 -0.01095 -0.00209 -0.01302 1.88352 A37 1.91307 -0.00028 0.00262 -0.00342 -0.00078 1.91228 A38 1.93750 0.00003 -0.00864 -0.00566 -0.01373 1.92377 A39 1.88409 -0.00001 0.00479 0.01167 0.01511 1.89920 A40 1.86845 0.00023 -0.00439 0.00337 -0.00128 1.86718 A41 1.91616 0.00032 0.00190 0.00444 0.00662 1.92278 A42 1.94468 -0.00029 0.00384 -0.01050 -0.00616 1.93853 A43 1.92923 -0.00040 -0.00133 -0.00005 -0.00279 1.92645 A44 1.94233 -0.00004 -0.00760 -0.00550 -0.01248 1.92984 A45 1.87274 0.00032 0.00809 0.00580 0.01411 1.88686 A46 1.93987 0.00012 0.00899 -0.00831 0.00095 1.94082 A47 1.90286 0.00005 -0.00140 0.00642 0.00543 1.90829 A48 1.87433 -0.00003 -0.00690 0.00253 -0.00449 1.86984 A49 1.93279 0.00196 -0.00051 0.01198 0.00897 1.94176 A50 2.32711 -0.00082 0.00708 -0.00628 0.00185 2.32896 A51 2.02305 -0.00116 -0.00591 -0.00577 -0.01063 2.01242 A52 1.93046 0.00083 0.00411 0.01291 0.01144 1.94190 A53 2.32852 -0.00001 0.00551 -0.00069 0.00364 2.33217 A54 2.01926 -0.00072 -0.00802 -0.00123 -0.01042 2.00884 A55 1.90640 -0.00062 0.00365 -0.00234 -0.00187 1.90453 D1 -1.21372 -0.00070 0.02727 0.01428 0.04215 -1.17157 D2 2.96619 0.00035 0.01340 0.03103 0.04465 3.01084 D3 0.87614 -0.00100 0.01974 0.00979 0.02955 0.90570 D4 0.88111 0.00042 0.03409 0.02304 0.05729 0.93840 D5 -1.22216 0.00146 0.02022 0.03979 0.05979 -1.16237 D6 2.97098 0.00012 0.02656 0.01856 0.04469 3.01567 D7 2.93977 -0.00025 0.02777 0.01545 0.04371 2.98348 D8 0.83650 0.00080 0.01390 0.03219 0.04620 0.88270 D9 -1.25355 -0.00055 0.02024 0.01096 0.03110 -1.22244 D10 0.27574 -0.00017 -0.02884 -0.03240 -0.06164 0.21410 D11 2.45048 -0.00116 -0.02791 -0.05732 -0.08568 2.36480 D12 -1.77381 -0.00079 -0.03480 -0.05023 -0.08526 -1.85908 D13 -1.83274 0.00107 -0.04263 -0.01484 -0.05753 -1.89027 D14 0.34201 0.00008 -0.04170 -0.03977 -0.08157 0.26043 D15 2.40090 0.00045 -0.04859 -0.03267 -0.08116 2.31974 D16 2.40354 -0.00060 -0.03361 -0.03705 -0.07086 2.33268 D17 -1.70491 -0.00159 -0.03269 -0.06198 -0.09490 -1.79980 D18 0.35399 -0.00122 -0.03958 -0.05489 -0.09448 0.25950 D19 -3.06923 0.00045 -0.03609 -0.01631 -0.05262 -3.12185 D20 1.03614 0.00043 -0.02208 -0.00983 -0.03235 1.00380 D21 -0.97043 0.00164 -0.03316 0.00010 -0.03230 -1.00274 D22 -0.94562 -0.00096 -0.02049 -0.03760 -0.05820 -1.00382 D23 -3.12343 -0.00098 -0.00648 -0.03112 -0.03792 3.12183 D24 1.15318 0.00023 -0.01756 -0.02118 -0.03788 1.11530 D25 1.16289 -0.00012 -0.03905 -0.02528 -0.06398 1.09891 D26 -1.01492 -0.00014 -0.02504 -0.01880 -0.04370 -1.05862 D27 -3.02150 0.00107 -0.03613 -0.00886 -0.04366 -3.06516 D28 -1.22218 0.00134 0.01098 0.04050 0.05169 -1.17050 D29 2.89654 0.00150 0.00577 0.05518 0.06124 2.95778 D30 0.85075 0.00137 0.01336 0.05168 0.06521 0.91595 D31 0.83916 -0.00010 0.02439 0.03213 0.05602 0.89518 D32 -1.32531 0.00006 0.01918 0.04681 0.06557 -1.25973 D33 2.91209 -0.00008 0.02677 0.04332 0.06954 2.98163 D34 2.94884 0.00061 0.01017 0.03506 0.04525 2.99409 D35 0.78438 0.00077 0.00496 0.04974 0.05481 0.83918 D36 -1.26142 0.00064 0.01255 0.04624 0.05877 -1.20264 D37 0.80327 0.00082 0.02382 0.04264 0.06531 0.86858 D38 -1.36775 0.00114 0.01460 0.06533 0.07913 -1.28861 D39 2.87101 0.00111 0.02263 0.06202 0.08376 2.95476 D40 2.95056 0.00017 0.01637 0.02581 0.04179 2.99235 D41 0.77955 0.00049 0.00714 0.04849 0.05561 0.83515 D42 -1.26488 0.00045 0.01517 0.04519 0.06023 -1.20465 D43 -1.21454 0.00098 0.01722 0.03171 0.04898 -1.16556 D44 2.89764 0.00130 0.00799 0.05440 0.06280 2.96044 D45 0.85320 0.00126 0.01603 0.05109 0.06743 0.92063 D46 -0.97175 -0.00091 -0.02049 -0.03550 -0.05542 -1.02717 D47 -3.09530 -0.00089 -0.01964 -0.04128 -0.06069 3.12719 D48 1.07639 -0.00197 -0.01241 -0.04780 -0.06091 1.01548 D49 -3.12015 0.00002 -0.01207 -0.01870 -0.03053 3.13250 D50 1.03948 0.00004 -0.01121 -0.02448 -0.03580 1.00368 D51 -1.07201 -0.00104 -0.00398 -0.03099 -0.03602 -1.10803 D52 1.07793 -0.00060 -0.01482 -0.02922 -0.04418 1.03374 D53 -1.04562 -0.00058 -0.01397 -0.03499 -0.04945 -1.09508 D54 3.12607 -0.00166 -0.00674 -0.04151 -0.04967 3.07640 D55 2.95390 -0.00081 0.02002 0.02881 0.04861 3.00250 D56 -1.26879 -0.00069 0.01091 0.02737 0.03832 -1.23047 D57 0.86733 -0.00103 0.01350 0.01849 0.03192 0.89925 D58 0.82161 0.00188 0.02107 0.05547 0.07653 0.89814 D59 2.88210 0.00200 0.01196 0.05403 0.06625 2.94835 D60 -1.26496 0.00166 0.01455 0.04516 0.05985 -1.20511 D61 -1.23566 0.00044 0.01898 0.03944 0.05822 -1.17744 D62 0.82484 0.00056 0.00987 0.03800 0.04793 0.87277 D63 2.96096 0.00022 0.01246 0.02913 0.04153 3.00249 D64 0.02656 0.00085 0.02132 0.01971 0.04118 0.06774 D65 2.09610 0.00176 0.02917 0.04204 0.07089 2.16699 D66 -2.13511 0.00139 0.01519 0.03204 0.04675 -2.08836 D67 -2.13986 0.00085 0.03418 0.02642 0.06089 -2.07898 D68 -0.07032 0.00176 0.04203 0.04875 0.09060 0.02027 D69 1.98165 0.00139 0.02806 0.03874 0.06645 2.04810 D70 2.12733 -0.00064 0.03551 -0.00034 0.03573 2.16306 D71 -2.08631 0.00027 0.04336 0.02199 0.06544 -2.02087 D72 -0.03434 -0.00010 0.02938 0.01199 0.04129 0.00696 D73 1.99279 0.00119 0.00931 0.02458 0.03347 2.02626 D74 -1.17335 0.00050 0.02736 0.02069 0.04763 -1.12571 D75 -2.15289 0.00104 0.00974 0.02432 0.03429 -2.11860 D76 0.96416 0.00035 0.02779 0.02042 0.04846 1.01262 D77 -0.07596 0.00093 0.00419 0.02986 0.03445 -0.04151 D78 3.04109 0.00024 0.02224 0.02596 0.04862 3.08970 D79 -1.95829 -0.00030 -0.06314 -0.04401 -0.10661 -2.06490 D80 1.29783 -0.00146 -0.07813 -0.17088 -0.24855 1.04928 D81 0.13537 -0.00070 -0.05558 -0.05000 -0.10604 0.02933 D82 -2.89170 -0.00185 -0.07057 -0.17686 -0.24798 -3.13967 D83 2.22838 -0.00166 -0.06605 -0.06234 -0.12872 2.09967 D84 -0.79869 -0.00281 -0.08104 -0.18921 -0.27065 -1.06934 D85 0.28448 -0.00061 -0.02155 -0.04335 -0.06518 0.21929 D86 2.45035 -0.00086 -0.02584 -0.05639 -0.08252 2.36783 D87 -1.77006 -0.00080 -0.02977 -0.05426 -0.08408 -1.85414 D88 -1.80013 -0.00045 -0.02855 -0.04872 -0.07734 -1.87747 D89 0.36574 -0.00070 -0.03285 -0.06176 -0.09468 0.27106 D90 2.42852 -0.00064 -0.03677 -0.05963 -0.09624 2.33228 D91 2.41618 -0.00076 -0.02670 -0.04921 -0.07614 2.34004 D92 -1.70113 -0.00101 -0.03099 -0.06226 -0.09349 -1.79462 D93 0.36165 -0.00095 -0.03492 -0.06013 -0.09505 0.26660 D94 0.16532 -0.00140 -0.04007 -0.06342 -0.10359 0.06173 D95 -2.95643 -0.00083 -0.05521 -0.06021 -0.11510 -3.07153 D96 -0.18926 0.00142 0.06051 0.07150 0.13242 -0.05684 D97 2.86008 0.00237 0.07369 0.17352 0.24658 3.10666 Item Value Threshold Converged? Maximum Force 0.013346 0.000450 NO RMS Force 0.002245 0.000300 NO Maximum Displacement 0.411198 0.001800 NO RMS Displacement 0.059535 0.001200 NO Predicted change in Energy=-5.425900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680376 -0.097776 -0.124214 2 6 0 0.831666 0.058477 0.033120 3 6 0 -0.291154 2.371230 0.024625 4 6 0 -1.339261 1.263802 0.052962 5 1 0 -0.915447 -0.514969 -1.138536 6 1 0 -1.070469 -0.831813 0.623256 7 1 0 -2.119512 1.440754 -0.727709 8 1 0 -1.856829 1.299089 1.049980 9 6 0 1.360572 0.885117 -1.137473 10 1 0 2.472887 1.003145 -1.065879 11 6 0 0.645965 2.249009 -1.176995 12 1 0 1.380723 3.098892 -1.147482 13 1 0 -0.803011 3.368458 -0.001046 14 1 0 1.340492 -0.940578 0.044248 15 6 0 0.598747 2.228557 1.266429 16 1 0 1.462490 2.939102 1.192896 17 1 0 0.026626 2.504498 2.185231 18 6 0 1.104524 0.793207 1.346410 19 1 0 2.193360 0.761739 1.594985 20 1 0 0.561727 0.252809 2.168124 21 6 0 1.025807 0.260226 -2.470747 22 6 0 -0.035504 2.272828 -2.517636 23 8 0 0.176662 1.080713 -3.215207 24 8 0 1.348360 -0.782211 -3.011558 25 8 0 -0.734897 3.088712 -3.090066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528214 0.000000 3 C 2.503925 2.570919 0.000000 4 C 1.522964 2.483169 1.525034 0.000000 5 H 1.121676 2.180371 3.173772 2.182501 0.000000 6 H 1.117897 2.181512 3.350400 2.188398 1.796756 7 H 2.191437 3.346491 2.185106 1.117833 2.333110 8 H 2.171177 3.130676 2.156891 1.123907 2.994430 9 C 2.481580 1.527535 2.507430 2.974834 2.672171 10 H 3.470134 2.189476 3.271205 3.981485 3.713590 11 C 2.893947 2.509441 1.528732 2.534670 3.174754 12 H 3.938768 3.307478 2.167602 3.493842 4.281643 13 H 3.470589 3.691790 1.121214 2.172569 4.048151 14 H 2.196042 1.121222 3.691982 3.469935 2.582514 15 C 2.996977 2.506901 1.534391 2.481759 3.950136 16 H 3.943258 3.168757 2.182338 3.457729 4.797995 17 H 3.550383 3.355993 2.187912 2.819848 4.588257 18 C 2.478397 1.529383 2.487004 2.804738 3.459272 19 H 3.457277 2.188198 3.351015 3.887070 4.332066 20 H 2.630692 2.160758 3.132044 3.018240 3.702097 21 C 2.923258 2.519472 3.523863 3.601364 2.478745 22 C 3.429882 3.487361 2.556977 3.053832 3.232340 23 O 3.417248 3.467797 3.518636 3.607280 2.837510 24 O 3.594576 3.200592 4.674463 4.560785 2.950331 25 O 4.353499 4.625012 3.226916 3.684315 4.102144 6 7 8 9 10 6 H 0.000000 7 H 2.844320 0.000000 8 H 2.311103 1.802568 0.000000 9 C 3.458030 3.547904 3.912543 0.000000 10 H 4.333084 4.625580 4.828135 1.120849 0.000000 11 C 3.959610 2.915990 3.482204 1.540268 2.214084 12 H 4.959263 3.895802 4.306956 2.213890 2.364665 13 H 4.254828 2.444843 2.549015 3.484185 4.178527 14 H 2.481897 4.270631 4.031187 2.174863 2.508537 15 C 3.544830 3.462103 2.634505 2.857264 3.233218 16 H 4.578228 4.331802 3.705124 3.108032 3.141799 17 H 3.843742 3.771297 2.507829 3.929652 4.336815 18 C 2.809669 3.887891 3.018841 2.498736 2.781300 19 H 3.759820 4.945385 4.121869 2.859211 2.686375 20 H 2.495413 4.121420 2.862579 3.459037 3.830706 21 C 3.893555 3.784819 4.667370 1.510024 2.149331 22 C 4.535983 2.870413 4.122290 2.404084 3.164130 23 O 4.466193 3.404363 4.730179 2.399349 3.146153 24 O 4.366356 4.709955 5.576840 2.508451 2.870143 25 O 5.410349 3.195880 4.647737 3.613785 4.328603 11 12 13 14 15 11 C 0.000000 12 H 1.123851 0.000000 13 H 2.176133 2.481063 0.000000 14 H 3.485293 4.211788 4.812946 0.000000 15 C 2.443966 2.682524 2.206988 3.476684 0.000000 16 H 2.599870 2.347251 2.596602 4.047986 1.120863 17 H 3.428326 3.646074 2.492896 4.263637 1.116987 18 C 2.949103 3.407633 3.476528 2.181128 1.523954 19 H 3.505749 3.693750 4.280250 2.455617 2.191414 20 H 3.896374 4.445692 4.034238 2.557635 2.172096 21 C 2.402776 3.151987 4.370939 2.804666 4.245373 22 C 1.504090 2.136681 2.850035 4.333889 3.837106 23 O 2.395719 3.130223 4.065017 4.008012 4.645510 24 O 3.612101 4.305669 5.560543 3.059917 5.284678 25 O 2.504340 2.872209 3.102409 5.510566 4.636542 16 17 18 19 20 16 H 0.000000 17 H 1.798697 0.000000 18 C 2.180956 2.189520 0.000000 19 H 2.331685 2.842592 1.117293 0.000000 20 H 2.996433 2.314460 1.123331 1.802699 0.000000 21 C 4.559534 5.264337 3.854990 4.259679 4.662032 22 C 4.056594 4.708979 4.291828 4.915778 5.137461 23 O 4.953618 5.586985 4.663896 5.225587 5.460215 24 O 5.615927 6.289360 4.640397 4.931333 5.340333 25 O 4.816083 5.361900 5.323075 5.994931 6.113275 21 22 23 24 25 21 C 0.000000 22 C 2.275774 0.000000 23 O 1.395875 1.397411 0.000000 24 O 1.217864 3.390030 2.210166 0.000000 25 O 3.388801 1.217577 2.208769 4.396609 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878399 0.734377 1.458712 2 6 0 -1.009725 1.296018 0.043526 3 6 0 -1.089793 -1.272786 -0.023263 4 6 0 -1.107560 -0.770658 1.416627 5 1 0 0.142490 0.961522 1.864111 6 1 0 -1.612300 1.232393 2.139200 7 1 0 -0.348086 -1.313264 2.031712 8 1 0 -2.115373 -1.005350 1.855259 9 6 0 0.147187 0.764980 -0.800818 10 1 0 0.094610 1.173883 -1.843093 11 6 0 0.133407 -0.775209 -0.793471 12 1 0 0.094415 -1.190774 -1.836939 13 1 0 -1.102878 -2.393916 -0.027350 14 1 0 -0.982114 2.416873 0.051214 15 6 0 -2.308894 -0.694265 -0.753647 16 1 0 -2.238335 -0.930459 -1.847067 17 1 0 -3.246502 -1.170306 -0.376903 18 6 0 -2.337703 0.814770 -0.542893 19 1 0 -2.563359 1.351676 -1.496389 20 1 0 -3.154397 1.073327 0.183766 21 6 0 1.490758 1.119608 -0.209861 22 6 0 1.458863 -1.155881 -0.193021 23 8 0 2.194292 -0.024528 0.170218 24 8 0 2.067469 2.174275 -0.014223 25 8 0 1.993612 -2.221163 0.055396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2732342 0.8608618 0.6532578 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.6939137874 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\am1semi_optfreq_endo_product4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999639 -0.023477 -0.007301 0.010838 Ang= -3.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.211517367397 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9957 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 -0.000207211 0.000656159 -0.001192508 2 6 0.000519388 -0.000948536 0.002104707 3 6 0.001212403 0.001652266 0.001372040 4 6 -0.000953154 -0.001207079 0.002590639 5 1 0.000147002 -0.000019054 -0.000255714 6 1 0.000002418 0.000561474 0.001558172 7 1 0.000846666 -0.000388176 -0.001980598 8 1 -0.000285552 0.000378784 -0.001196426 9 6 0.003660609 -0.001939381 0.001633457 10 1 0.000059294 0.000179752 0.001256469 11 6 0.001617780 0.004714616 0.002398003 12 1 0.000888520 -0.000430183 -0.000127091 13 1 0.001107536 0.000384092 0.000952267 14 1 -0.001126919 -0.000546473 -0.000674307 15 6 0.000404320 -0.000218633 -0.002746259 16 1 -0.000263706 0.000130110 0.000199972 17 1 -0.001430469 -0.001038341 0.000401022 18 6 -0.001795685 -0.000476095 0.001186463 19 1 0.000880250 0.001228960 -0.001260979 20 1 0.001069929 -0.000038202 -0.000370969 21 6 -0.000919214 -0.000972531 -0.000876539 22 6 -0.008122663 -0.003921487 0.001050446 23 8 0.002913415 0.001723725 -0.002076031 24 8 0.002291331 -0.005744944 -0.001420697 25 8 -0.002516286 0.006279177 -0.002525540 ------------------------------------------------------------------- Cartesian Forces: Max 0.008122663 RMS 0.002012119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006840348 RMS 0.001206619 Search for a local minimum. Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.74D-03 DEPred=-5.43D-03 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 8.18D-01 DXNew= 2.4000D+00 2.4545D+00 Trust test= 8.73D-01 RLast= 8.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00388 0.00462 0.00598 0.00677 Eigenvalues --- 0.00874 0.01978 0.02099 0.02789 0.02949 Eigenvalues --- 0.03088 0.03799 0.04095 0.04283 0.04546 Eigenvalues --- 0.04579 0.04667 0.04683 0.04902 0.05044 Eigenvalues --- 0.05385 0.05519 0.05621 0.06134 0.06986 Eigenvalues --- 0.07309 0.07647 0.07720 0.07858 0.07946 Eigenvalues --- 0.08040 0.08335 0.08601 0.08875 0.09987 Eigenvalues --- 0.11424 0.12895 0.16195 0.18549 0.21283 Eigenvalues --- 0.22382 0.24393 0.24716 0.24996 0.25273 Eigenvalues --- 0.26205 0.26964 0.28156 0.28275 0.28985 Eigenvalues --- 0.29281 0.30147 0.34476 0.37124 0.37184 Eigenvalues --- 0.37218 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37285 0.37530 Eigenvalues --- 0.39657 0.48207 0.80332 1.05648 RFO step: Lambda=-3.55514174D-03 EMin= 3.05562832D-03 Quartic linear search produced a step of 0.20759. Iteration 1 RMS(Cart)= 0.04344124 RMS(Int)= 0.00222485 Iteration 2 RMS(Cart)= 0.00197656 RMS(Int)= 0.00107869 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00107868 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88791 0.00007 -0.00490 -0.00538 -0.01033 2.87758 R2 2.87798 -0.00014 -0.00028 0.00050 -0.00016 2.87783 R3 2.11966 0.00021 -0.00071 -0.00571 -0.00642 2.11324 R4 2.11252 0.00067 0.00027 -0.00186 -0.00159 2.11093 R5 2.88662 0.00073 -0.00220 0.00303 0.00093 2.88755 R6 2.11880 -0.00003 -0.00013 -0.00501 -0.00514 2.11366 R7 2.89011 -0.00036 0.00008 -0.00317 -0.00300 2.88712 R8 2.88190 0.00096 -0.00094 -0.00021 -0.00141 2.88048 R9 2.88888 -0.00059 -0.00121 -0.00126 -0.00262 2.88627 R10 2.11879 -0.00019 0.00024 -0.00472 -0.00448 2.11431 R11 2.89958 -0.00198 -0.00159 -0.00866 -0.01004 2.88953 R12 2.11240 0.00073 -0.00015 -0.00254 -0.00268 2.10972 R13 2.12388 -0.00092 -0.00020 -0.00799 -0.00819 2.11568 R14 2.11810 0.00016 0.00045 -0.00332 -0.00287 2.11523 R15 2.91069 0.00424 -0.00237 0.01136 0.00848 2.91917 R16 2.85353 0.00384 -0.00624 0.00382 -0.00256 2.85097 R17 2.12377 0.00025 0.00026 -0.00372 -0.00346 2.12031 R18 2.84232 0.00490 -0.00347 0.01287 0.00931 2.85163 R19 2.11812 -0.00013 -0.00048 -0.00601 -0.00649 2.11163 R20 2.11080 0.00081 0.00022 -0.00151 -0.00129 2.10951 R21 2.87986 -0.00002 -0.00092 -0.00092 -0.00136 2.87850 R22 2.11138 0.00054 -0.00024 -0.00327 -0.00351 2.10787 R23 2.12279 -0.00077 -0.00054 -0.00824 -0.00878 2.11401 R24 2.63782 0.00449 -0.00318 0.01060 0.00778 2.64560 R25 2.30143 0.00616 -0.00272 0.00631 0.00359 2.30502 R26 2.64072 0.00385 -0.00377 0.00938 0.00603 2.64675 R27 2.30089 0.00684 -0.00287 0.00678 0.00391 2.30480 A1 1.90146 0.00037 0.00389 0.01457 0.01804 1.91950 A2 1.91610 -0.00042 -0.00390 -0.01620 -0.02028 1.89582 A3 1.92150 0.00006 -0.00327 -0.00343 -0.00634 1.91516 A4 1.92523 0.00020 0.00250 0.00366 0.00633 1.93156 A5 1.93723 -0.00074 -0.00064 -0.01125 -0.01158 1.92565 A6 1.86219 0.00051 0.00129 0.01212 0.01323 1.87543 A7 1.89549 -0.00021 0.00107 0.00099 0.00209 1.89758 A8 1.93792 0.00001 -0.00133 -0.00772 -0.00936 1.92856 A9 1.89025 -0.00026 0.00348 0.00921 0.01280 1.90305 A10 1.90993 -0.00014 -0.00032 0.00108 0.00115 1.91108 A11 1.91378 0.00003 -0.00434 -0.01300 -0.01789 1.89589 A12 1.91620 0.00056 0.00140 0.00919 0.01093 1.92713 A13 1.95827 -0.00044 -0.00873 -0.02609 -0.03487 1.92340 A14 1.90979 0.00064 0.00023 0.00658 0.00648 1.91627 A15 1.89234 -0.00033 0.00303 0.00729 0.01075 1.90310 A16 1.91024 -0.00023 0.00076 0.00277 0.00384 1.91408 A17 1.84750 0.00050 0.00524 0.01668 0.02127 1.86877 A18 1.94550 -0.00016 -0.00041 -0.00750 -0.00773 1.93777 A19 1.92807 0.00029 -0.00118 -0.00442 -0.00669 1.92138 A20 1.94148 -0.00018 0.00031 -0.01249 -0.01248 1.92900 A21 1.90763 -0.00021 0.00190 0.01232 0.01487 1.92250 A22 1.93028 -0.00019 -0.00338 -0.00774 -0.01078 1.91949 A23 1.88618 -0.00007 0.00364 0.00723 0.01091 1.89708 A24 1.86829 0.00036 -0.00104 0.00634 0.00528 1.87357 A25 1.93013 0.00011 -0.00200 -0.00982 -0.01225 1.91788 A26 1.91581 -0.00068 0.00008 -0.00308 -0.00328 1.91253 A27 1.95619 0.00007 -0.00127 0.00666 0.00687 1.96305 A28 1.94853 -0.00002 -0.00226 -0.00448 -0.00630 1.94222 A29 1.89651 0.00001 0.00507 0.00845 0.01393 1.91044 A30 1.81412 0.00055 0.00055 0.00326 0.00199 1.81611 A31 1.91243 -0.00018 0.00110 0.00254 0.00298 1.91541 A32 1.89618 0.00033 0.00561 0.01207 0.01750 1.91368 A33 2.00601 -0.00111 -0.00096 -0.02014 -0.01942 1.98659 A34 1.94511 -0.00050 -0.00248 -0.00949 -0.01140 1.93371 A35 1.82048 0.00095 -0.00103 0.00067 -0.00211 1.81837 A36 1.88352 0.00051 -0.00270 0.01334 0.01092 1.89444 A37 1.91228 -0.00044 -0.00016 -0.00623 -0.00639 1.90589 A38 1.92377 -0.00029 -0.00285 -0.00709 -0.00946 1.91431 A39 1.89920 0.00087 0.00314 0.01479 0.01697 1.91617 A40 1.86718 0.00050 -0.00026 0.00748 0.00705 1.87423 A41 1.92278 -0.00001 0.00137 0.00426 0.00593 1.92871 A42 1.93853 -0.00065 -0.00128 -0.01355 -0.01451 1.92402 A43 1.92645 0.00019 -0.00058 -0.00258 -0.00435 1.92209 A44 1.92984 0.00001 -0.00259 -0.00465 -0.00686 1.92298 A45 1.88686 -0.00023 0.00293 0.00375 0.00685 1.89371 A46 1.94082 -0.00030 0.00020 -0.01157 -0.01123 1.92959 A47 1.90829 0.00002 0.00113 0.01000 0.01153 1.91982 A48 1.86984 0.00032 -0.00093 0.00596 0.00492 1.87476 A49 1.94176 -0.00164 0.00186 -0.00004 -0.00262 1.93915 A50 2.32896 -0.00094 0.00038 -0.01340 -0.01184 2.31712 A51 2.01242 0.00258 -0.00221 0.01284 0.01177 2.02419 A52 1.94190 -0.00221 0.00238 -0.00119 -0.00818 1.93372 A53 2.33217 -0.00083 0.00076 -0.01098 -0.01398 2.31818 A54 2.00884 0.00308 -0.00216 0.01695 0.01059 2.01943 A55 1.90453 0.00244 -0.00039 0.00699 0.00192 1.90645 D1 -1.17157 -0.00027 0.00875 0.02695 0.03631 -1.13526 D2 3.01084 0.00003 0.00927 0.02973 0.03929 3.05014 D3 0.90570 -0.00050 0.00613 0.01719 0.02333 0.92902 D4 0.93840 -0.00005 0.01189 0.03058 0.04265 0.98105 D5 -1.16237 0.00025 0.01241 0.03335 0.04563 -1.11674 D6 3.01567 -0.00028 0.00928 0.02082 0.02966 3.04533 D7 2.98348 0.00036 0.00907 0.03365 0.04311 3.02659 D8 0.88270 0.00066 0.00959 0.03643 0.04609 0.92880 D9 -1.22244 0.00013 0.00646 0.02389 0.03013 -1.19232 D10 0.21410 -0.00025 -0.01280 -0.04022 -0.05340 0.16070 D11 2.36480 -0.00041 -0.01779 -0.06203 -0.08017 2.28463 D12 -1.85908 -0.00020 -0.01770 -0.05403 -0.07200 -1.93108 D13 -1.89027 -0.00009 -0.01194 -0.03174 -0.04380 -1.93406 D14 0.26043 -0.00025 -0.01693 -0.05354 -0.07056 0.18987 D15 2.31974 -0.00005 -0.01685 -0.04555 -0.06240 2.25734 D16 2.33268 -0.00040 -0.01471 -0.04205 -0.05692 2.27577 D17 -1.79980 -0.00055 -0.01970 -0.06386 -0.08368 -1.88349 D18 0.25950 -0.00035 -0.01961 -0.05587 -0.07552 0.18399 D19 -3.12185 -0.00030 -0.01092 -0.03667 -0.04754 3.11379 D20 1.00380 0.00013 -0.00671 -0.02218 -0.02924 0.97456 D21 -1.00274 -0.00017 -0.00671 -0.02819 -0.03368 -1.03641 D22 -1.00382 -0.00050 -0.01208 -0.04484 -0.05699 -1.06081 D23 3.12183 -0.00008 -0.00787 -0.03035 -0.03869 3.08314 D24 1.11530 -0.00037 -0.00786 -0.03636 -0.04313 1.07217 D25 1.09891 0.00012 -0.01328 -0.04091 -0.05392 1.04499 D26 -1.05862 0.00055 -0.00907 -0.02643 -0.03562 -1.09424 D27 -3.06516 0.00025 -0.00906 -0.03243 -0.04005 -3.10521 D28 -1.17050 0.00073 0.01073 0.03980 0.05064 -1.11986 D29 2.95778 0.00097 0.01271 0.05955 0.07246 3.03024 D30 0.91595 0.00072 0.01354 0.05276 0.06635 0.98231 D31 0.89518 0.00035 0.01163 0.03898 0.05031 0.94548 D32 -1.25973 0.00059 0.01361 0.05874 0.07213 -1.18761 D33 2.98163 0.00033 0.01444 0.05194 0.06602 3.04765 D34 2.99409 0.00054 0.00939 0.03793 0.04725 3.04134 D35 0.83918 0.00078 0.01138 0.05768 0.06907 0.90825 D36 -1.20264 0.00053 0.01220 0.05088 0.06297 -1.13967 D37 0.86858 0.00087 0.01356 0.04466 0.05720 0.92578 D38 -1.28861 0.00103 0.01643 0.06909 0.08482 -1.20380 D39 2.95476 0.00075 0.01739 0.06151 0.07814 3.03290 D40 2.99235 0.00073 0.00867 0.03538 0.04361 3.03596 D41 0.83515 0.00088 0.01154 0.05981 0.07123 0.90638 D42 -1.20465 0.00060 0.01250 0.05223 0.06455 -1.14010 D43 -1.16556 0.00072 0.01017 0.03475 0.04489 -1.12066 D44 2.96044 0.00087 0.01304 0.05917 0.07251 3.03294 D45 0.92063 0.00059 0.01400 0.05160 0.06583 0.98646 D46 -1.02717 -0.00015 -0.01151 -0.03656 -0.04752 -1.07469 D47 3.12719 0.00038 -0.01260 -0.03407 -0.04647 3.08072 D48 1.01548 0.00023 -0.01265 -0.04674 -0.06033 0.95515 D49 3.13250 -0.00050 -0.00634 -0.02945 -0.03549 3.09701 D50 1.00368 0.00002 -0.00743 -0.02696 -0.03445 0.96923 D51 -1.10803 -0.00013 -0.00748 -0.03964 -0.04830 -1.15633 D52 1.03374 -0.00047 -0.00917 -0.03160 -0.04081 0.99293 D53 -1.09508 0.00005 -0.01027 -0.02911 -0.03977 -1.13485 D54 3.07640 -0.00010 -0.01031 -0.04179 -0.05362 3.02277 D55 3.00250 -0.00008 0.01009 0.03324 0.04315 3.04565 D56 -1.23047 0.00010 0.00795 0.03442 0.04239 -1.18808 D57 0.89925 -0.00033 0.00663 0.02273 0.02931 0.92856 D58 0.89814 0.00034 0.01589 0.05089 0.06675 0.96489 D59 2.94835 0.00051 0.01375 0.05208 0.06599 3.01434 D60 -1.20511 0.00009 0.01242 0.04038 0.05291 -1.15220 D61 -1.17744 0.00040 0.01209 0.04152 0.05340 -1.12404 D62 0.87277 0.00058 0.00995 0.04270 0.05264 0.92541 D63 3.00249 0.00015 0.00862 0.03101 0.03956 3.04205 D64 0.06774 0.00004 0.00855 0.02494 0.03357 0.10132 D65 2.16699 0.00001 0.01472 0.03564 0.05009 2.21709 D66 -2.08836 0.00090 0.00970 0.04717 0.05631 -2.03205 D67 -2.07898 0.00041 0.01264 0.04272 0.05561 -2.02337 D68 0.02027 0.00037 0.01881 0.05342 0.07213 0.09240 D69 2.04810 0.00126 0.01379 0.06495 0.07834 2.12644 D70 2.16306 0.00009 0.00742 0.03305 0.04111 2.20417 D71 -2.02087 0.00006 0.01359 0.04375 0.05763 -1.96325 D72 0.00696 0.00095 0.00857 0.05527 0.06384 0.07080 D73 2.02626 -0.00034 0.00695 0.04552 0.05199 2.07825 D74 -1.12571 -0.00037 0.00989 -0.03163 -0.02218 -1.14789 D75 -2.11860 -0.00016 0.00712 0.04338 0.05085 -2.06775 D76 1.01262 -0.00019 0.01006 -0.03377 -0.02332 0.98930 D77 -0.04151 0.00011 0.00715 0.04389 0.05124 0.00973 D78 3.08970 0.00008 0.01009 -0.03326 -0.02294 3.06677 D79 -2.06490 -0.00154 -0.02213 -0.13249 -0.15356 -2.21846 D80 1.04928 0.00091 -0.05160 0.10200 0.05033 1.09961 D81 0.02933 -0.00174 -0.02201 -0.14022 -0.16202 -0.13269 D82 -3.13967 0.00071 -0.05148 0.09427 0.04187 -3.09780 D83 2.09967 -0.00160 -0.02672 -0.14457 -0.17113 1.92853 D84 -1.06934 0.00085 -0.05619 0.08992 0.03276 -1.03659 D85 0.21929 -0.00031 -0.01353 -0.04514 -0.05891 0.16039 D86 2.36783 -0.00038 -0.01713 -0.06096 -0.07826 2.28957 D87 -1.85414 -0.00015 -0.01746 -0.05435 -0.07184 -1.92598 D88 -1.87747 -0.00031 -0.01606 -0.04930 -0.06547 -1.94294 D89 0.27106 -0.00038 -0.01966 -0.06512 -0.08482 0.18624 D90 2.33228 -0.00015 -0.01998 -0.05851 -0.07840 2.25388 D91 2.34004 -0.00052 -0.01581 -0.05282 -0.06886 2.27118 D92 -1.79462 -0.00058 -0.01941 -0.06863 -0.08821 -1.88282 D93 0.26660 -0.00036 -0.01973 -0.06202 -0.08179 0.18481 D94 0.06173 -0.00112 -0.02150 -0.13423 -0.15639 -0.09466 D95 -3.07153 -0.00107 -0.02389 -0.07211 -0.09570 3.11596 D96 -0.05684 0.00180 0.02749 0.17324 0.20096 0.14411 D97 3.10666 -0.00011 0.05119 -0.01377 0.03564 -3.14088 Item Value Threshold Converged? Maximum Force 0.006840 0.000450 NO RMS Force 0.001207 0.000300 NO Maximum Displacement 0.175636 0.001800 NO RMS Displacement 0.043284 0.001200 NO Predicted change in Energy=-2.486154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693843 -0.075874 -0.108522 2 6 0 0.816761 0.050735 0.035736 3 6 0 -0.280332 2.382472 0.041953 4 6 0 -1.346393 1.293051 0.030708 5 1 0 -0.920948 -0.521543 -1.108695 6 1 0 -1.089487 -0.775173 0.667531 7 1 0 -2.064843 1.471011 -0.805079 8 1 0 -1.926216 1.348475 0.986833 9 6 0 1.353442 0.877240 -1.132051 10 1 0 2.460478 1.007119 -1.029572 11 6 0 0.630537 2.241701 -1.175952 12 1 0 1.371080 3.084461 -1.192587 13 1 0 -0.767662 3.389572 0.033340 14 1 0 1.296820 -0.959487 0.029832 15 6 0 0.597657 2.208435 1.281678 16 1 0 1.439735 2.941877 1.241516 17 1 0 0.002338 2.433968 2.198668 18 6 0 1.133268 0.783602 1.338383 19 1 0 2.233641 0.785787 1.521063 20 1 0 0.654669 0.228331 2.183412 21 6 0 1.042214 0.254478 -2.470478 22 6 0 -0.108685 2.226382 -2.491418 23 8 0 0.251137 1.105971 -3.250951 24 8 0 1.403196 -0.779985 -3.006574 25 8 0 -0.804415 3.050406 -3.061055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522749 0.000000 3 C 2.497419 2.576946 0.000000 4 C 1.522880 2.494516 1.524287 0.000000 5 H 1.118277 2.157975 3.188680 2.184490 0.000000 6 H 1.117055 2.171421 3.319157 2.179242 1.802141 7 H 2.181212 3.320812 2.175478 1.116414 2.317530 8 H 2.178834 3.180038 2.161222 1.119572 2.983080 9 C 2.479398 1.528026 2.512614 2.968841 2.670204 10 H 3.459905 2.179760 3.248354 3.962097 3.711753 11 C 2.874812 2.510617 1.527348 2.502842 3.169723 12 H 3.927700 3.319569 2.178082 3.477106 4.273605 13 H 3.469134 3.695705 1.118845 2.174933 4.077322 14 H 2.182350 1.118500 3.695436 3.472824 2.531113 15 C 2.969629 2.501209 1.529076 2.486400 3.933551 16 H 3.934664 3.193854 2.170372 3.456471 4.805372 17 H 3.479526 3.319843 2.175769 2.796572 4.530579 18 C 2.484063 1.527796 2.497075 2.849258 3.451289 19 H 3.459504 2.180378 3.325242 3.910898 4.310008 20 H 2.676563 2.161095 3.178112 3.126022 3.725970 21 C 2.949892 2.524569 3.548211 3.611096 2.512104 22 C 3.364668 3.460693 2.543973 2.960431 3.181633 23 O 3.487780 3.497966 3.571433 3.654639 2.934595 24 O 3.645826 3.207749 4.704139 4.591602 3.011708 25 O 4.301547 4.606121 3.217057 3.597365 4.072359 6 7 8 9 10 6 H 0.000000 7 H 2.857489 0.000000 8 H 2.304768 1.801439 0.000000 9 C 3.454977 3.484845 3.932924 0.000000 10 H 4.319603 4.554571 4.839989 1.119329 0.000000 11 C 3.931722 2.827823 3.465902 1.544757 2.212307 12 H 4.940770 3.815619 4.316906 2.208122 2.351322 13 H 4.225029 2.463027 2.533273 3.488414 4.150512 14 H 2.476911 4.231450 4.078051 2.174109 2.518725 15 C 3.482176 3.462262 2.682611 2.858212 3.202364 16 H 4.532426 4.316719 3.732749 3.147061 3.153260 17 H 3.719550 3.771341 2.523124 3.916960 4.301149 18 C 2.796509 3.910866 3.130992 2.481993 2.723720 19 H 3.769389 4.935325 4.231599 2.796807 2.570249 20 H 2.519325 4.227420 3.057367 3.449879 3.767057 21 C 3.930830 3.729250 4.686300 1.508669 2.157348 22 C 4.466572 2.690889 4.021489 2.409539 3.197529 23 O 4.548678 3.388112 4.770586 2.399402 3.134563 24 O 4.439880 4.684106 5.618063 2.502540 2.867076 25 O 5.349643 3.028629 4.532152 3.619399 4.354477 11 12 13 14 15 11 C 0.000000 12 H 1.122019 0.000000 13 H 2.175995 2.483990 0.000000 14 H 3.485033 4.225322 4.814189 0.000000 15 C 2.458075 2.736347 2.194887 3.477309 0.000000 16 H 2.643709 2.439242 2.555919 4.087695 1.117428 17 H 3.437973 3.714459 2.488920 4.230257 1.116307 18 C 2.949690 3.428749 3.479620 2.185730 1.523234 19 H 3.458832 3.659483 4.242740 2.479392 2.181210 20 H 3.916576 4.479743 4.079128 2.541885 2.176508 21 C 2.407142 3.122493 4.401542 2.791073 4.253734 22 C 1.509018 2.147782 2.856863 4.299060 3.838684 23 O 2.395715 3.066848 4.127875 4.015359 4.677631 24 O 3.616458 4.269137 5.598117 3.043567 5.288540 25 O 2.503339 2.867946 3.113144 5.481607 4.640480 16 17 18 19 20 16 H 0.000000 17 H 1.800061 0.000000 18 C 2.182077 2.177798 0.000000 19 H 2.314554 2.855584 1.115436 0.000000 20 H 2.977722 2.300131 1.118686 1.800727 0.000000 21 C 4.599896 5.256657 3.846516 4.199308 4.670072 22 C 4.104185 4.695990 4.276849 4.864341 5.140911 23 O 4.996557 5.614608 4.684449 5.177351 5.519547 24 O 5.647997 6.275862 4.625615 4.862179 5.339752 25 O 4.853875 5.356821 5.314892 5.945931 6.131678 21 22 23 24 25 21 C 0.000000 22 C 2.283290 0.000000 23 O 1.399994 1.400601 0.000000 24 O 1.219763 3.404323 2.223464 0.000000 25 O 3.402357 1.219648 2.220603 4.421358 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883384 0.657254 1.487655 2 6 0 -0.995719 1.300638 0.112081 3 6 0 -1.118494 -1.265545 -0.088629 4 6 0 -1.091108 -0.847322 1.376905 5 1 0 0.127430 0.886334 1.907561 6 1 0 -1.641257 1.104062 2.175988 7 1 0 -0.280487 -1.395003 1.914790 8 1 0 -2.062447 -1.138524 1.851397 9 6 0 0.151998 0.795287 -0.760977 10 1 0 0.071478 1.234438 -1.787408 11 6 0 0.125679 -0.748529 -0.808017 12 1 0 0.127759 -1.114808 -1.868565 13 1 0 -1.160562 -2.381084 -0.163577 14 1 0 -0.939204 2.414632 0.194923 15 6 0 -2.328912 -0.624015 -0.767892 16 1 0 -2.296649 -0.846277 -1.862517 17 1 0 -3.268095 -1.072328 -0.364046 18 6 0 -2.317601 0.880209 -0.528252 19 1 0 -2.473474 1.430567 -1.485856 20 1 0 -3.151948 1.164122 0.160745 21 6 0 1.505503 1.121116 -0.179652 22 6 0 1.422432 -1.160534 -0.155469 23 8 0 2.233124 -0.044633 0.087891 24 8 0 2.089705 2.173153 0.019717 25 8 0 1.942809 -2.245706 0.042398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2700425 0.8624810 0.6511375 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.6003238698 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\am1semi_optfreq_endo_product4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.015682 -0.000935 0.005427 Ang= -1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.211994291399 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9957 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 -0.002137901 -0.000147256 0.001788649 2 6 0.002288402 0.002192300 0.001287130 3 6 0.001710397 -0.000956421 -0.000200988 4 6 0.000501990 -0.001434908 0.001391200 5 1 -0.002258498 -0.000925581 -0.001919911 6 1 -0.000624003 -0.000891209 0.001358565 7 1 -0.001173647 0.000293603 -0.002407442 8 1 -0.000642397 -0.000173680 0.000631276 9 6 -0.001078723 -0.000194099 0.002869438 10 1 0.001226960 -0.000224578 -0.000618085 11 6 -0.003619741 -0.001408302 0.003879604 12 1 -0.000270104 0.000727534 -0.000879454 13 1 0.000035447 0.001620449 0.000478052 14 1 0.000555918 -0.001824627 0.000063900 15 6 -0.001215119 -0.000747230 -0.000862246 16 1 0.001707636 0.001034778 0.000410002 17 1 -0.001565700 0.000301490 0.001490976 18 6 -0.001423343 0.000181352 -0.001325251 19 1 0.002508864 0.000337419 -0.000241145 20 1 -0.000378980 -0.000735483 0.001303955 21 6 0.005890242 0.002920058 -0.005642814 22 6 0.012495829 0.007157246 -0.008095728 23 8 -0.005498817 -0.003860212 0.004545336 24 8 -0.002117557 -0.001162155 -0.000299075 25 8 -0.004917159 -0.002080489 0.000994058 ------------------------------------------------------------------- Cartesian Forces: Max 0.012495829 RMS 0.002760033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004496439 RMS 0.001045831 Search for a local minimum. Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.77D-04 DEPred=-2.49D-03 R= 1.92D-01 Trust test= 1.92D-01 RLast= 6.69D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00426 0.00477 0.00593 0.00767 Eigenvalues --- 0.01949 0.02104 0.02275 0.02814 0.03053 Eigenvalues --- 0.03159 0.03824 0.04219 0.04278 0.04508 Eigenvalues --- 0.04592 0.04657 0.04709 0.04900 0.05051 Eigenvalues --- 0.05372 0.05505 0.05590 0.06189 0.07050 Eigenvalues --- 0.07360 0.07783 0.07795 0.07883 0.07903 Eigenvalues --- 0.08003 0.08356 0.08539 0.08968 0.09959 Eigenvalues --- 0.11425 0.12857 0.16128 0.18659 0.21239 Eigenvalues --- 0.22454 0.24131 0.24495 0.24768 0.24892 Eigenvalues --- 0.26273 0.26994 0.27973 0.28145 0.28864 Eigenvalues --- 0.29271 0.29605 0.34350 0.37070 0.37180 Eigenvalues --- 0.37209 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37289 0.37504 Eigenvalues --- 0.40517 0.47320 0.80332 1.02263 RFO step: Lambda=-1.86830338D-03 EMin= 2.70139620D-03 Quartic linear search produced a step of -0.42493. Iteration 1 RMS(Cart)= 0.02771118 RMS(Int)= 0.00115082 Iteration 2 RMS(Cart)= 0.00093077 RMS(Int)= 0.00053952 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00053952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87758 0.00450 0.00439 0.00007 0.00445 2.88203 R2 2.87783 -0.00004 0.00007 -0.00278 -0.00267 2.87516 R3 2.11324 0.00254 0.00273 0.00477 0.00750 2.12074 R4 2.11093 0.00172 0.00068 0.00572 0.00639 2.11732 R5 2.88755 0.00248 -0.00039 -0.00007 -0.00046 2.88709 R6 2.11366 0.00189 0.00219 0.00314 0.00532 2.11898 R7 2.88712 0.00012 0.00127 -0.00353 -0.00230 2.88482 R8 2.88048 0.00249 0.00060 0.00245 0.00311 2.88360 R9 2.88627 0.00150 0.00111 -0.00276 -0.00155 2.88472 R10 2.11431 0.00144 0.00190 0.00279 0.00469 2.11900 R11 2.88953 0.00028 0.00427 -0.00937 -0.00520 2.88433 R12 2.10972 0.00260 0.00114 0.00678 0.00792 2.11764 R13 2.11568 0.00086 0.00348 -0.00034 0.00314 2.11882 R14 2.11523 0.00113 0.00122 0.00339 0.00461 2.11984 R15 2.91917 0.00188 -0.00360 0.01828 0.01495 2.93411 R16 2.85097 0.00306 0.00109 0.01112 0.01223 2.86320 R17 2.12031 0.00038 0.00147 0.00286 0.00433 2.12464 R18 2.85163 0.00215 -0.00396 0.01651 0.01261 2.86424 R19 2.11163 0.00195 0.00276 0.00322 0.00597 2.11761 R20 2.10951 0.00212 0.00055 0.00679 0.00733 2.11685 R21 2.87850 0.00052 0.00058 -0.00419 -0.00382 2.87468 R22 2.10787 0.00244 0.00149 0.00598 0.00747 2.11534 R23 2.11401 0.00151 0.00373 0.00058 0.00431 2.11832 R24 2.64560 -0.00135 -0.00331 0.00457 0.00114 2.64675 R25 2.30502 0.00049 -0.00153 0.00361 0.00208 2.30710 R26 2.64675 -0.00075 -0.00256 0.00303 0.00037 2.64712 R27 2.30480 0.00094 -0.00166 0.00500 0.00334 2.30814 A1 1.91950 -0.00106 -0.00767 0.00828 0.00053 1.92002 A2 1.89582 0.00130 0.00862 -0.00491 0.00382 1.89964 A3 1.91516 0.00040 0.00270 -0.00297 -0.00033 1.91483 A4 1.93156 -0.00072 -0.00269 -0.00379 -0.00644 1.92512 A5 1.92565 0.00046 0.00492 -0.00605 -0.00120 1.92445 A6 1.87543 -0.00033 -0.00562 0.00938 0.00376 1.87919 A7 1.89758 0.00112 -0.00089 0.00588 0.00502 1.90260 A8 1.92856 -0.00030 0.00398 -0.00902 -0.00491 1.92365 A9 1.90305 -0.00054 -0.00544 0.00671 0.00116 1.90420 A10 1.91108 -0.00014 -0.00049 -0.00028 -0.00094 1.91014 A11 1.89589 -0.00040 0.00760 -0.01241 -0.00459 1.89130 A12 1.92713 0.00026 -0.00464 0.00902 0.00430 1.93143 A13 1.92340 0.00105 0.01482 -0.01959 -0.00469 1.91871 A14 1.91627 0.00010 -0.00275 0.00842 0.00577 1.92204 A15 1.90310 -0.00067 -0.00457 0.00304 -0.00174 1.90136 A16 1.91408 -0.00045 -0.00163 0.00017 -0.00162 1.91246 A17 1.86877 0.00012 -0.00904 0.01876 0.00992 1.87869 A18 1.93777 -0.00014 0.00329 -0.01097 -0.00767 1.93010 A19 1.92138 0.00077 0.00284 -0.00010 0.00287 1.92425 A20 1.92900 -0.00046 0.00530 -0.01135 -0.00583 1.92318 A21 1.92250 -0.00024 -0.00632 0.00747 0.00095 1.92345 A22 1.91949 -0.00001 0.00458 -0.00902 -0.00447 1.91503 A23 1.89708 -0.00034 -0.00463 0.00637 0.00178 1.89886 A24 1.87357 0.00026 -0.00224 0.00706 0.00480 1.87837 A25 1.91788 -0.00012 0.00520 -0.01002 -0.00467 1.91321 A26 1.91253 -0.00018 0.00140 -0.00272 -0.00137 1.91116 A27 1.96305 0.00071 -0.00292 0.00673 0.00317 1.96622 A28 1.94222 0.00035 0.00268 0.00136 0.00402 1.94624 A29 1.91044 -0.00031 -0.00592 0.00482 -0.00122 1.90922 A30 1.81611 -0.00043 -0.00084 0.00060 0.00054 1.81665 A31 1.91541 -0.00044 -0.00127 -0.00132 -0.00250 1.91291 A32 1.91368 -0.00010 -0.00744 0.01246 0.00505 1.91873 A33 1.98659 0.00131 0.00825 -0.01392 -0.00632 1.98027 A34 1.93371 0.00058 0.00484 -0.00162 0.00315 1.93686 A35 1.81837 -0.00040 0.00090 -0.00054 0.00107 1.81944 A36 1.89444 -0.00094 -0.00464 0.00418 -0.00055 1.89388 A37 1.90589 0.00016 0.00272 -0.00032 0.00248 1.90837 A38 1.91431 -0.00007 0.00402 -0.00760 -0.00362 1.91068 A39 1.91617 0.00004 -0.00721 0.01002 0.00280 1.91898 A40 1.87423 0.00006 -0.00300 0.00611 0.00312 1.87734 A41 1.92871 -0.00034 -0.00252 -0.00125 -0.00376 1.92496 A42 1.92402 0.00015 0.00616 -0.00716 -0.00104 1.92298 A43 1.92209 0.00031 0.00185 0.00145 0.00341 1.92550 A44 1.92298 0.00000 0.00292 -0.00635 -0.00344 1.91954 A45 1.89371 -0.00023 -0.00291 0.00302 0.00011 1.89382 A46 1.92959 -0.00021 0.00477 -0.01011 -0.00528 1.92431 A47 1.91982 -0.00004 -0.00490 0.00602 0.00103 1.92085 A48 1.87476 0.00016 -0.00209 0.00635 0.00424 1.87900 A49 1.93915 -0.00035 0.00111 -0.00554 -0.00596 1.93319 A50 2.31712 0.00161 0.00503 0.00501 0.00618 2.32330 A51 2.02419 -0.00109 -0.00500 0.00898 0.00018 2.02438 A52 1.93372 -0.00001 0.00348 -0.00707 -0.00333 1.93038 A53 2.31818 0.00169 0.00594 0.00631 0.01020 2.32838 A54 2.01943 -0.00098 -0.00450 0.01150 0.00495 2.02438 A55 1.90645 0.00163 -0.00082 0.01444 0.01573 1.92218 D1 -1.13526 0.00062 -0.01543 0.03598 0.02027 -1.11499 D2 3.05014 0.00027 -0.01670 0.03811 0.02127 3.07141 D3 0.92902 0.00048 -0.00991 0.02827 0.01830 0.94732 D4 0.98105 -0.00010 -0.01812 0.03331 0.01508 0.99613 D5 -1.11674 -0.00045 -0.01939 0.03545 0.01608 -1.10066 D6 3.04533 -0.00024 -0.01260 0.02561 0.01311 3.05844 D7 3.02659 0.00048 -0.01832 0.04009 0.02164 3.04822 D8 0.92880 0.00012 -0.01959 0.04222 0.02264 0.95144 D9 -1.19232 0.00033 -0.01280 0.03238 0.01967 -1.17265 D10 0.16070 -0.00032 0.02269 -0.05686 -0.03405 0.12666 D11 2.28463 -0.00013 0.03407 -0.07576 -0.04158 2.24306 D12 -1.93108 -0.00024 0.03059 -0.06940 -0.03868 -1.96976 D13 -1.93406 -0.00079 0.01861 -0.05367 -0.03503 -1.96909 D14 0.18987 -0.00060 0.02998 -0.07257 -0.04256 0.14731 D15 2.25734 -0.00071 0.02651 -0.06622 -0.03967 2.21768 D16 2.27577 -0.00022 0.02419 -0.05909 -0.03489 2.24087 D17 -1.88349 -0.00003 0.03556 -0.07799 -0.04243 -1.92591 D18 0.18399 -0.00014 0.03209 -0.07163 -0.03953 0.14446 D19 3.11379 -0.00005 0.02020 -0.01180 0.00842 3.12221 D20 0.97456 -0.00028 0.01242 -0.00516 0.00735 0.98191 D21 -1.03641 -0.00005 0.01431 -0.00817 0.00568 -1.03073 D22 -1.06081 0.00019 0.02422 -0.01937 0.00493 -1.05588 D23 3.08314 -0.00004 0.01644 -0.01273 0.00386 3.08700 D24 1.07217 0.00019 0.01833 -0.01574 0.00219 1.07436 D25 1.04499 0.00019 0.02291 -0.01612 0.00681 1.05180 D26 -1.09424 -0.00004 0.01513 -0.00949 0.00574 -1.08850 D27 -3.10521 0.00019 0.01702 -0.01249 0.00407 -3.10114 D28 -1.11986 -0.00037 -0.02152 0.04627 0.02475 -1.09511 D29 3.03024 -0.00031 -0.03079 0.06222 0.03139 3.06163 D30 0.98231 -0.00038 -0.02820 0.05639 0.02815 1.01046 D31 0.94548 0.00043 -0.02138 0.05003 0.02880 0.97428 D32 -1.18761 0.00049 -0.03065 0.06598 0.03544 -1.15217 D33 3.04765 0.00043 -0.02806 0.06015 0.03220 3.07985 D34 3.04134 0.00018 -0.02008 0.04739 0.02737 3.06871 D35 0.90825 0.00024 -0.02935 0.06334 0.03401 0.94226 D36 -1.13967 0.00017 -0.02676 0.05751 0.03077 -1.10890 D37 0.92578 0.00007 -0.02431 0.05081 0.02690 0.95268 D38 -1.20380 0.00015 -0.03604 0.07102 0.03523 -1.16856 D39 3.03290 0.00003 -0.03320 0.06391 0.03095 3.06386 D40 3.03596 0.00025 -0.01853 0.04391 0.02559 3.06155 D41 0.90638 0.00033 -0.03027 0.06412 0.03392 0.94030 D42 -1.14010 0.00021 -0.02743 0.05701 0.02964 -1.11046 D43 -1.12066 -0.00028 -0.01908 0.03760 0.01862 -1.10204 D44 3.03294 -0.00021 -0.03081 0.05781 0.02695 3.05989 D45 0.98646 -0.00032 -0.02797 0.05070 0.02267 1.00913 D46 -1.07469 0.00028 0.02019 -0.01692 0.00313 -1.07156 D47 3.08072 -0.00009 0.01975 -0.02210 -0.00244 3.07828 D48 0.95515 0.00029 0.02563 -0.02710 -0.00107 0.95408 D49 3.09701 -0.00023 0.01508 -0.01499 0.00000 3.09700 D50 0.96923 -0.00059 0.01464 -0.02017 -0.00558 0.96366 D51 -1.15633 -0.00021 0.02052 -0.02516 -0.00420 -1.16054 D52 0.99293 0.00013 0.01734 -0.01306 0.00425 0.99718 D53 -1.13485 -0.00024 0.01690 -0.01824 -0.00132 -1.13616 D54 3.02277 0.00014 0.02278 -0.02324 0.00005 3.02283 D55 3.04565 0.00035 -0.01834 0.04245 0.02415 3.06980 D56 -1.18808 0.00047 -0.01801 0.04526 0.02726 -1.16082 D57 0.92856 0.00064 -0.01245 0.03792 0.02545 0.95401 D58 0.96489 -0.00061 -0.02836 0.05347 0.02505 0.98994 D59 3.01434 -0.00048 -0.02804 0.05628 0.02817 3.04251 D60 -1.15220 -0.00031 -0.02248 0.04894 0.02635 -1.12585 D61 -1.12404 -0.00006 -0.02269 0.04797 0.02533 -1.09871 D62 0.92541 0.00007 -0.02237 0.05078 0.02845 0.95386 D63 3.04205 0.00024 -0.01681 0.04344 0.02663 3.06869 D64 0.10132 -0.00002 -0.01427 0.00052 -0.01374 0.08758 D65 2.21709 -0.00006 -0.02129 0.01420 -0.00702 2.21007 D66 -2.03205 -0.00111 -0.02393 0.01803 -0.00558 -2.03763 D67 -2.02337 0.00002 -0.02363 0.01409 -0.00957 -2.03294 D68 0.09240 -0.00001 -0.03065 0.02777 -0.00285 0.08955 D69 2.12644 -0.00106 -0.03329 0.03159 -0.00141 2.12504 D70 2.20417 0.00047 -0.01747 0.00740 -0.01041 2.19376 D71 -1.96325 0.00043 -0.02449 0.02108 -0.00369 -1.96694 D72 0.07080 -0.00062 -0.02713 0.02491 -0.00225 0.06855 D73 2.07825 -0.00136 -0.02209 -0.03936 -0.06093 2.01731 D74 -1.14789 0.00122 0.00943 0.09206 0.10182 -1.04608 D75 -2.06775 -0.00126 -0.02161 -0.04414 -0.06563 -2.13338 D76 0.98930 0.00133 0.00991 0.08727 0.09712 1.08642 D77 0.00973 -0.00124 -0.02177 -0.03990 -0.06124 -0.05152 D78 3.06677 0.00135 0.00975 0.09151 0.10151 -3.11491 D79 -2.21846 0.00236 0.06525 0.00651 0.07113 -2.14733 D80 1.09961 -0.00257 -0.02138 -0.07364 -0.09526 1.00435 D81 -0.13269 0.00226 0.06885 -0.00298 0.06539 -0.06730 D82 -3.09780 -0.00267 -0.01779 -0.08312 -0.10100 3.08438 D83 1.92853 0.00228 0.07272 -0.00317 0.06932 1.99785 D84 -1.03659 -0.00264 -0.01392 -0.08331 -0.09707 -1.13365 D85 0.16039 -0.00039 0.02503 -0.06581 -0.04075 0.11964 D86 2.28957 -0.00032 0.03325 -0.07957 -0.04630 2.24327 D87 -1.92598 -0.00028 0.03053 -0.07423 -0.04368 -1.96966 D88 -1.94294 -0.00040 0.02782 -0.07110 -0.04324 -1.98618 D89 0.18624 -0.00033 0.03604 -0.08485 -0.04879 0.13745 D90 2.25388 -0.00028 0.03331 -0.07952 -0.04618 2.20770 D91 2.27118 -0.00035 0.02926 -0.07338 -0.04411 2.22708 D92 -1.88282 -0.00029 0.03748 -0.08714 -0.04966 -1.93248 D93 0.18481 -0.00024 0.03475 -0.08180 -0.04704 0.13777 D94 -0.09466 0.00262 0.06645 0.03846 0.10534 0.01068 D95 3.11596 0.00037 0.04066 -0.06875 -0.02717 3.08879 D96 0.14411 -0.00299 -0.08539 -0.02115 -0.10679 0.03732 D97 -3.14088 0.00129 -0.01515 0.04378 0.02846 -3.11242 Item Value Threshold Converged? Maximum Force 0.004496 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.137827 0.001800 NO RMS Displacement 0.027733 0.001200 NO Predicted change in Energy=-1.758946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687479 -0.074723 -0.107575 2 6 0 0.825627 0.052575 0.034740 3 6 0 -0.270205 2.385953 0.039194 4 6 0 -1.337858 1.296367 0.001889 5 1 0 -0.920202 -0.537721 -1.103020 6 1 0 -1.085621 -0.757573 0.686515 7 1 0 -2.024417 1.469223 -0.866740 8 1 0 -1.951934 1.360085 0.937846 9 6 0 1.367624 0.876817 -1.131871 10 1 0 2.478247 0.994042 -1.026315 11 6 0 0.650952 2.253637 -1.170869 12 1 0 1.396383 3.095267 -1.179037 13 1 0 -0.752005 3.398488 0.035675 14 1 0 1.302232 -0.962389 0.027876 15 6 0 0.582240 2.201582 1.291795 16 1 0 1.414751 2.951670 1.287887 17 1 0 -0.042996 2.395248 2.200857 18 6 0 1.145104 0.788940 1.333257 19 1 0 2.252483 0.817584 1.494265 20 1 0 0.692118 0.219495 2.185962 21 6 0 1.052805 0.258932 -2.478998 22 6 0 -0.087797 2.252245 -2.494335 23 8 0 0.203508 1.090159 -3.220234 24 8 0 1.330260 -0.814606 -2.989927 25 8 0 -0.849673 3.041717 -3.031119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525106 0.000000 3 C 2.500117 2.577890 0.000000 4 C 1.521468 2.495749 1.525933 0.000000 5 H 1.122247 2.165841 3.205467 2.181545 0.000000 6 H 1.120437 2.175780 3.311448 2.179681 1.810562 7 H 2.178877 3.307916 2.176780 1.120607 2.302812 8 H 2.179547 3.200005 2.165224 1.121234 2.971746 9 C 2.485571 1.527782 2.516221 2.963287 2.689963 10 H 3.465280 2.177923 3.259864 3.963744 3.728490 11 C 2.888469 2.515686 1.526528 2.499418 3.203874 12 H 3.941998 3.325205 2.182826 3.479469 4.309402 13 H 3.476763 3.699197 1.121326 2.182493 4.101056 14 H 2.182945 1.121317 3.699200 3.474584 2.529522 15 C 2.958376 2.501530 1.526324 2.483958 3.936528 16 H 3.940272 3.212817 2.172175 3.459866 4.831593 17 H 3.441653 3.306764 2.173591 2.778429 4.504154 18 C 2.486016 1.526580 2.495626 2.862713 3.458463 19 H 3.464893 2.179764 3.307713 3.917521 4.318411 20 H 2.692613 2.161815 3.198159 3.170273 3.740368 21 C 2.960332 2.532404 3.551882 3.598103 2.533916 22 C 3.386890 3.474062 2.543604 2.950846 3.226851 23 O 3.440851 3.472530 3.539400 3.577766 2.897466 24 O 3.595366 3.186733 4.688351 4.530566 2.949858 25 O 4.276168 4.597943 3.192590 3.533229 4.066314 6 7 8 9 10 6 H 0.000000 7 H 2.872727 0.000000 8 H 2.301770 1.809336 0.000000 9 C 3.463549 3.453575 3.941668 0.000000 10 H 4.324707 4.530479 4.859879 1.121769 0.000000 11 C 3.941186 2.804531 3.467006 1.552666 2.224069 12 H 4.948232 3.800450 4.324729 2.219137 2.368312 13 H 4.219921 2.481017 2.531567 3.494970 4.164579 14 H 2.485477 4.216595 4.100187 2.175309 2.514349 15 C 3.450323 3.462699 2.693592 2.871583 3.229029 16 H 4.513535 4.320641 3.740353 3.187862 3.212298 17 H 3.649737 3.767454 2.512132 3.924610 4.328358 18 C 2.790361 3.917734 3.173989 2.476711 2.717888 19 H 3.778428 4.928575 4.275633 2.771836 2.536815 20 H 2.522570 4.273216 3.138431 3.449116 3.756182 21 C 3.953052 3.678787 4.681434 1.515138 2.163922 22 C 4.491377 2.648147 4.006348 2.422057 3.212902 23 O 4.509840 3.262862 4.691313 2.400404 3.161796 24 O 4.399541 4.580137 5.561428 2.512903 2.906003 25 O 5.320815 2.921865 4.449219 3.634603 4.391726 11 12 13 14 15 11 C 0.000000 12 H 1.124311 0.000000 13 H 2.175941 2.486572 0.000000 14 H 3.493419 4.234392 4.820498 0.000000 15 C 2.464172 2.750729 2.188751 3.482326 0.000000 16 H 2.667605 2.471167 2.542147 4.113411 1.120590 17 H 3.445309 3.739722 2.489417 4.219622 1.120188 18 C 2.942817 3.419635 3.477424 2.189946 1.521214 19 H 3.424922 3.614871 4.220841 2.494309 2.178567 20 H 3.925270 4.482106 4.100637 2.535039 2.177218 21 C 2.418995 3.138907 4.408825 2.799689 4.267810 22 C 1.515690 2.154876 2.855871 4.315971 3.845296 23 O 2.398705 3.099983 4.103941 3.996294 4.662307 24 O 3.631053 4.309385 5.589299 3.021550 5.290564 25 O 2.516639 2.911674 3.089021 5.479143 4.630743 16 17 18 19 20 16 H 0.000000 17 H 1.807802 0.000000 18 C 2.179947 2.178196 0.000000 19 H 2.301893 2.873590 1.119389 0.000000 20 H 2.965387 2.296632 1.120969 1.808561 0.000000 21 C 4.644487 5.259817 3.850028 4.187856 4.679050 22 C 4.129413 4.697584 4.279225 4.841911 5.161930 23 O 5.025483 5.581420 4.659573 5.147728 5.497613 24 O 5.700146 6.255657 4.614712 4.860300 5.316617 25 O 4.877451 5.333125 5.301124 5.920240 6.128620 21 22 23 24 25 21 C 0.000000 22 C 2.296629 0.000000 23 O 1.400598 1.400797 0.000000 24 O 1.220866 3.414977 2.225026 0.000000 25 O 3.415867 1.221416 2.225653 4.430014 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859176 0.667815 1.483995 2 6 0 -0.993564 1.302371 0.103695 3 6 0 -1.108615 -1.266363 -0.080396 4 6 0 -1.033579 -0.840239 1.382909 5 1 0 0.153289 0.915689 1.899823 6 1 0 -1.626441 1.101668 2.175701 7 1 0 -0.179310 -1.362934 1.885675 8 1 0 -1.976777 -1.156531 1.900116 9 6 0 0.141005 0.799951 -0.787621 10 1 0 0.040238 1.245033 -1.812372 11 6 0 0.114088 -0.751738 -0.835676 12 1 0 0.092378 -1.121180 -1.897335 13 1 0 -1.153149 -2.384326 -0.154875 14 1 0 -0.938598 2.419475 0.183753 15 6 0 -2.344525 -0.636416 -0.717074 16 1 0 -2.365763 -0.883349 -1.809912 17 1 0 -3.266576 -1.072533 -0.253989 18 6 0 -2.319872 0.871421 -0.517300 19 1 0 -2.472232 1.394441 -1.495190 20 1 0 -3.151084 1.182111 0.167629 21 6 0 1.510789 1.127887 -0.229237 22 6 0 1.429832 -1.167219 -0.208374 23 8 0 2.207869 -0.042704 0.095524 24 8 0 2.070113 2.177510 0.046377 25 8 0 1.925234 -2.250103 0.063281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2639666 0.8693878 0.6544415 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.7256716731 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\am1semi_optfreq_endo_product4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001897 -0.004615 -0.000930 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.212993484181 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9957 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 -0.001265210 -0.001526938 0.001114701 2 6 0.000379860 0.000108340 -0.000846285 3 6 -0.000493551 -0.000238283 -0.001288326 4 6 -0.001489133 0.000483505 0.000591467 5 1 -0.000999809 -0.000421534 0.000587783 6 1 0.000450822 0.000245482 -0.000519121 7 1 -0.000094514 0.000295671 -0.000097997 8 1 -0.000068586 -0.000033933 -0.000707933 9 6 0.001808140 0.004423773 -0.003744396 10 1 -0.000775732 0.000569265 -0.000631367 11 6 0.002047442 -0.001703551 -0.002841167 12 1 -0.001124086 -0.001320163 -0.000042031 13 1 -0.000101576 -0.000017065 0.000030055 14 1 0.000022049 -0.000096567 0.000341474 15 6 -0.000043523 0.001214035 0.001002085 16 1 -0.000165494 0.000047073 0.000553376 17 1 -0.000024808 0.000190042 -0.000364115 18 6 0.000690333 -0.001616634 0.000614902 19 1 0.000150020 -0.000263162 -0.000120425 20 1 0.000603439 0.000026966 0.000186630 21 6 -0.008035060 -0.000528324 0.004908206 22 6 0.001836369 -0.002015188 0.001441048 23 8 0.001711197 0.001057161 -0.000923923 24 8 0.001589809 0.004534897 -0.000693850 25 8 0.003391599 -0.003414869 0.001449210 ------------------------------------------------------------------- Cartesian Forces: Max 0.008035060 RMS 0.001747809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004959680 RMS 0.001033451 Search for a local minimum. Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.99D-04 DEPred=-1.76D-03 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 4.0363D+00 1.2341D+00 Trust test= 5.68D-01 RLast= 4.11D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00471 0.00510 0.00591 0.00741 Eigenvalues --- 0.01948 0.02108 0.02781 0.02905 0.03053 Eigenvalues --- 0.03186 0.03802 0.04133 0.04284 0.04515 Eigenvalues --- 0.04594 0.04663 0.04731 0.04899 0.05056 Eigenvalues --- 0.05371 0.05523 0.05574 0.06151 0.06958 Eigenvalues --- 0.07356 0.07776 0.07812 0.07910 0.07925 Eigenvalues --- 0.08011 0.08295 0.08568 0.09042 0.09933 Eigenvalues --- 0.11449 0.12884 0.16124 0.18686 0.21479 Eigenvalues --- 0.22397 0.24481 0.24720 0.24970 0.25187 Eigenvalues --- 0.26315 0.26988 0.28165 0.28436 0.29074 Eigenvalues --- 0.29238 0.30259 0.34850 0.37041 0.37094 Eigenvalues --- 0.37188 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37298 0.37563 Eigenvalues --- 0.39265 0.47427 0.80356 1.03850 RFO step: Lambda=-1.41859892D-03 EMin= 2.58309477D-03 Quartic linear search produced a step of -0.26863. Iteration 1 RMS(Cart)= 0.02982772 RMS(Int)= 0.00105607 Iteration 2 RMS(Cart)= 0.00093324 RMS(Int)= 0.00064559 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00064559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88203 0.00206 -0.00120 0.01143 0.01024 2.89227 R2 2.87516 0.00075 0.00072 0.00091 0.00171 2.87687 R3 2.12074 -0.00014 -0.00202 0.00506 0.00304 2.12378 R4 2.11732 -0.00068 -0.00172 0.00180 0.00008 2.11740 R5 2.88709 0.00181 0.00012 0.00316 0.00336 2.89044 R6 2.11898 0.00009 -0.00143 0.00359 0.00216 2.12115 R7 2.88482 0.00036 0.00062 -0.00010 0.00059 2.88541 R8 2.88360 0.00099 -0.00084 0.00407 0.00329 2.88689 R9 2.88472 0.00123 0.00042 -0.00018 0.00011 2.88483 R10 2.11900 0.00003 -0.00126 0.00268 0.00142 2.12042 R11 2.88433 0.00116 0.00140 0.00181 0.00313 2.88747 R12 2.11764 0.00018 -0.00213 0.00486 0.00273 2.12037 R13 2.11882 -0.00056 -0.00084 0.00109 0.00025 2.11907 R14 2.11984 -0.00077 -0.00124 0.00091 -0.00033 2.11951 R15 2.93411 -0.00472 -0.00402 -0.00606 -0.01055 2.92356 R16 2.86320 -0.00296 -0.00328 0.00184 -0.00063 2.86256 R17 2.12464 -0.00173 -0.00116 -0.00148 -0.00264 2.12200 R18 2.86424 -0.00377 -0.00339 -0.00053 -0.00492 2.85932 R19 2.11761 -0.00009 -0.00160 0.00362 0.00202 2.11962 R20 2.11685 -0.00025 -0.00197 0.00326 0.00129 2.11814 R21 2.87468 0.00122 0.00103 0.00371 0.00473 2.87941 R22 2.11534 0.00012 -0.00201 0.00468 0.00267 2.11801 R23 2.11832 -0.00012 -0.00116 0.00306 0.00190 2.12022 R24 2.64675 -0.00391 -0.00031 -0.00644 -0.00588 2.64086 R25 2.30710 -0.00334 -0.00056 0.00095 0.00039 2.30750 R26 2.64712 -0.00385 -0.00010 -0.00512 -0.00543 2.64169 R27 2.30814 -0.00496 -0.00090 0.00063 -0.00027 2.30787 A1 1.92002 -0.00053 -0.00014 -0.00336 -0.00376 1.91626 A2 1.89964 0.00068 -0.00103 0.01170 0.01076 1.91040 A3 1.91483 0.00001 0.00009 -0.00003 0.00014 1.91496 A4 1.92512 -0.00055 0.00173 -0.00717 -0.00537 1.91976 A5 1.92445 0.00079 0.00032 0.00327 0.00368 1.92813 A6 1.87919 -0.00039 -0.00101 -0.00427 -0.00533 1.87386 A7 1.90260 0.00046 -0.00135 0.00799 0.00658 1.90917 A8 1.92365 -0.00025 0.00132 -0.00193 -0.00055 1.92309 A9 1.90420 0.00027 -0.00031 -0.00201 -0.00235 1.90185 A10 1.91014 0.00040 0.00025 -0.00074 -0.00043 1.90971 A11 1.89130 -0.00049 0.00123 0.00058 0.00177 1.89307 A12 1.93143 -0.00038 -0.00116 -0.00367 -0.00484 1.92659 A13 1.91871 0.00078 0.00126 0.01051 0.01158 1.93029 A14 1.92204 -0.00051 -0.00155 0.00021 -0.00130 1.92074 A15 1.90136 0.00022 0.00047 -0.00217 -0.00167 1.89969 A16 1.91246 0.00020 0.00043 -0.00331 -0.00276 1.90970 A17 1.87869 -0.00068 -0.00267 -0.00032 -0.00303 1.87565 A18 1.93010 0.00000 0.00206 -0.00480 -0.00275 1.92735 A19 1.92425 -0.00032 -0.00077 0.00190 0.00091 1.92516 A20 1.92318 -0.00008 0.00157 0.00367 0.00529 1.92846 A21 1.92345 0.00044 -0.00025 -0.00407 -0.00425 1.91919 A22 1.91503 0.00015 0.00120 -0.00033 0.00091 1.91594 A23 1.89886 -0.00001 -0.00048 -0.00076 -0.00117 1.89769 A24 1.87837 -0.00018 -0.00129 -0.00053 -0.00184 1.87652 A25 1.91321 0.00007 0.00126 0.00433 0.00579 1.91900 A26 1.91116 0.00060 0.00037 0.00153 0.00145 1.91261 A27 1.96622 -0.00008 -0.00085 -0.00334 -0.00414 1.96208 A28 1.94624 -0.00028 -0.00108 -0.00234 -0.00353 1.94271 A29 1.90922 0.00031 0.00033 0.00005 0.00008 1.90930 A30 1.81665 -0.00066 -0.00015 -0.00062 -0.00017 1.81648 A31 1.91291 0.00057 0.00067 0.00033 0.00093 1.91384 A32 1.91873 -0.00012 -0.00136 -0.00011 -0.00139 1.91734 A33 1.98027 0.00060 0.00170 0.00711 0.00898 1.98925 A34 1.93686 0.00000 -0.00085 0.00207 0.00129 1.93815 A35 1.81944 -0.00091 -0.00029 0.00082 0.00016 1.81960 A36 1.89388 -0.00018 0.00015 -0.01017 -0.00993 1.88395 A37 1.90837 0.00017 -0.00067 0.00282 0.00227 1.91064 A38 1.91068 -0.00001 0.00097 -0.00166 -0.00065 1.91004 A39 1.91898 -0.00030 -0.00075 -0.00089 -0.00190 1.91707 A40 1.87734 -0.00021 -0.00084 -0.00192 -0.00279 1.87455 A41 1.92496 -0.00013 0.00101 -0.00397 -0.00296 1.92200 A42 1.92298 0.00048 0.00028 0.00560 0.00603 1.92901 A43 1.92550 -0.00053 -0.00092 -0.00001 -0.00105 1.92446 A44 1.91954 0.00009 0.00092 -0.00170 -0.00078 1.91876 A45 1.89382 0.00017 -0.00003 0.00066 0.00070 1.89452 A46 1.92431 0.00013 0.00142 0.00324 0.00468 1.92899 A47 1.92085 0.00042 -0.00028 -0.00107 -0.00129 1.91956 A48 1.87900 -0.00026 -0.00114 -0.00120 -0.00236 1.87665 A49 1.93319 0.00202 0.00160 0.00323 0.00270 1.93589 A50 2.32330 0.00015 -0.00166 0.01085 0.00371 2.32700 A51 2.02438 -0.00200 -0.00005 -0.00459 -0.00994 2.01444 A52 1.93038 0.00252 0.00090 0.00408 0.00459 1.93498 A53 2.32838 -0.00048 -0.00274 0.00535 0.00302 2.33141 A54 2.02438 -0.00204 -0.00133 -0.00848 -0.00939 2.01499 A55 1.92218 -0.00293 -0.00423 -0.00204 -0.00447 1.91771 D1 -1.11499 0.00107 -0.00544 0.02999 0.02462 -1.09037 D2 3.07141 0.00044 -0.00571 0.02707 0.02135 3.09276 D3 0.94732 0.00090 -0.00492 0.03414 0.02920 0.97652 D4 0.99613 0.00049 -0.00405 0.02646 0.02245 1.01857 D5 -1.10066 -0.00014 -0.00432 0.02354 0.01918 -1.08148 D6 3.05844 0.00032 -0.00352 0.03061 0.02703 3.08547 D7 3.04822 0.00042 -0.00581 0.02810 0.02238 3.07060 D8 0.95144 -0.00021 -0.00608 0.02518 0.01911 0.97055 D9 -1.17265 0.00026 -0.00528 0.03226 0.02696 -1.14569 D10 0.12666 -0.00021 0.00915 -0.04596 -0.03680 0.08986 D11 2.24306 -0.00028 0.01117 -0.04273 -0.03157 2.21149 D12 -1.96976 -0.00028 0.01039 -0.04362 -0.03321 -2.00297 D13 -1.96909 -0.00037 0.00941 -0.05378 -0.04434 -2.01343 D14 0.14731 -0.00043 0.01143 -0.05055 -0.03911 0.10820 D15 2.21768 -0.00043 0.01066 -0.05144 -0.04075 2.17693 D16 2.24087 -0.00003 0.00937 -0.04606 -0.03670 2.20417 D17 -1.92591 -0.00010 0.01140 -0.04283 -0.03147 -1.95738 D18 0.14446 -0.00010 0.01062 -0.04373 -0.03311 0.11134 D19 3.12221 -0.00022 -0.00226 0.02852 0.02612 -3.13486 D20 0.98191 -0.00031 -0.00197 0.02763 0.02580 1.00770 D21 -1.03073 0.00017 -0.00153 0.02940 0.02753 -1.00320 D22 -1.05588 0.00000 -0.00132 0.03062 0.02924 -1.02665 D23 3.08700 -0.00009 -0.00104 0.02973 0.02891 3.11592 D24 1.07436 0.00039 -0.00059 0.03150 0.03065 1.10501 D25 1.05180 -0.00052 -0.00183 0.02607 0.02417 1.07597 D26 -1.08850 -0.00061 -0.00154 0.02518 0.02385 -1.06465 D27 -3.10114 -0.00013 -0.00109 0.02695 0.02558 -3.07556 D28 -1.09511 -0.00053 -0.00665 0.01958 0.01295 -1.08215 D29 3.06163 -0.00040 -0.00843 0.01665 0.00829 3.06992 D30 1.01046 -0.00024 -0.00756 0.01868 0.01117 1.02163 D31 0.97428 -0.00011 -0.00774 0.02837 0.02054 0.99482 D32 -1.15217 0.00002 -0.00952 0.02544 0.01588 -1.13629 D33 3.07985 0.00019 -0.00865 0.02746 0.01876 3.09861 D34 3.06871 -0.00015 -0.00735 0.02563 0.01822 3.08693 D35 0.94226 -0.00002 -0.00914 0.02270 0.01356 0.95582 D36 -1.10890 0.00015 -0.00827 0.02472 0.01643 -1.09247 D37 0.95268 -0.00064 -0.00723 0.02434 0.01703 0.96971 D38 -1.16856 -0.00044 -0.00946 0.01875 0.00923 -1.15933 D39 3.06386 -0.00030 -0.00831 0.02002 0.01161 3.07547 D40 3.06155 -0.00022 -0.00687 0.02712 0.02024 3.08179 D41 0.94030 -0.00002 -0.00911 0.02153 0.01244 0.95275 D42 -1.11046 0.00012 -0.00796 0.02280 0.01482 -1.09564 D43 -1.10204 -0.00040 -0.00500 0.01994 0.01498 -1.08706 D44 3.05989 -0.00020 -0.00724 0.01435 0.00718 3.06708 D45 1.00913 -0.00006 -0.00609 0.01561 0.00956 1.01869 D46 -1.07156 0.00013 -0.00084 0.03003 0.02938 -1.04218 D47 3.07828 -0.00016 0.00066 0.02731 0.02807 3.10635 D48 0.95408 -0.00026 0.00029 0.03559 0.03572 0.98980 D49 3.09700 0.00014 0.00000 0.02521 0.02539 3.12239 D50 0.96366 -0.00015 0.00150 0.02249 0.02408 0.98773 D51 -1.16054 -0.00025 0.00113 0.03077 0.03172 -1.12881 D52 0.99718 0.00043 -0.00114 0.03311 0.03207 1.02926 D53 -1.13616 0.00014 0.00035 0.03039 0.03077 -1.10540 D54 3.02283 0.00004 -0.00001 0.03867 0.03841 3.06124 D55 3.06980 0.00053 -0.00649 0.03031 0.02373 3.09353 D56 -1.16082 0.00037 -0.00732 0.02867 0.02130 -1.13952 D57 0.95401 0.00076 -0.00684 0.03398 0.02714 0.98115 D58 0.98994 -0.00014 -0.00673 0.01914 0.01256 1.00250 D59 3.04251 -0.00030 -0.00757 0.01751 0.01013 3.05264 D60 -1.12585 0.00010 -0.00708 0.02282 0.01597 -1.10988 D61 -1.09871 0.00004 -0.00681 0.02615 0.01934 -1.07937 D62 0.95386 -0.00012 -0.00764 0.02452 0.01691 0.97077 D63 3.06869 0.00027 -0.00715 0.02982 0.02275 3.09143 D64 0.08758 -0.00015 0.00369 -0.04820 -0.04462 0.04296 D65 2.21007 0.00009 0.00189 -0.04676 -0.04490 2.16517 D66 -2.03763 -0.00063 0.00150 -0.05724 -0.05583 -2.09347 D67 -2.03294 -0.00045 0.00257 -0.05315 -0.05058 -2.08352 D68 0.08955 -0.00022 0.00077 -0.05172 -0.05086 0.03869 D69 2.12504 -0.00094 0.00038 -0.06219 -0.06179 2.06325 D70 2.19376 -0.00030 0.00280 -0.05170 -0.04885 2.14491 D71 -1.96694 -0.00007 0.00099 -0.05026 -0.04913 -2.01606 D72 0.06855 -0.00078 0.00060 -0.06074 -0.06006 0.00849 D73 2.01731 0.00128 0.01637 0.03435 0.05050 2.06782 D74 -1.04608 -0.00155 -0.02735 -0.12480 -0.15248 -1.19856 D75 -2.13338 0.00154 0.01763 0.03765 0.05515 -2.07822 D76 1.08642 -0.00129 -0.02609 -0.12150 -0.14784 0.93858 D77 -0.05152 0.00100 0.01645 0.03460 0.05099 -0.00053 D78 -3.11491 -0.00183 -0.02727 -0.12455 -0.15200 3.01628 D79 -2.14733 -0.00031 -0.01911 0.06554 0.04699 -2.10034 D80 1.00435 0.00017 0.02559 -0.05835 -0.03264 0.97171 D81 -0.06730 0.00012 -0.01757 0.07025 0.05307 -0.01423 D82 3.08438 0.00061 0.02713 -0.05364 -0.02657 3.05781 D83 1.99785 -0.00043 -0.01862 0.06830 0.05001 2.04786 D84 -1.13365 0.00005 0.02608 -0.05559 -0.02962 -1.16328 D85 0.11964 -0.00015 0.01095 -0.04583 -0.03481 0.08483 D86 2.24327 -0.00031 0.01244 -0.04582 -0.03338 2.20989 D87 -1.96966 -0.00029 0.01173 -0.04596 -0.03420 -2.00387 D88 -1.98618 -0.00009 0.01162 -0.04623 -0.03452 -2.02071 D89 0.13745 -0.00025 0.01311 -0.04622 -0.03309 0.10435 D90 2.20770 -0.00024 0.01240 -0.04636 -0.03391 2.17379 D91 2.22708 -0.00005 0.01185 -0.04488 -0.03298 2.19409 D92 -1.93248 -0.00021 0.01334 -0.04487 -0.03155 -1.96403 D93 0.13777 -0.00019 0.01264 -0.04501 -0.03237 0.10540 D94 0.01068 -0.00094 -0.02830 0.00901 -0.01926 -0.00858 D95 3.08879 0.00143 0.00730 0.13890 0.14464 -3.04976 D96 0.03732 0.00049 0.02869 -0.05139 -0.02279 0.01453 D97 -3.11242 0.00011 -0.00764 0.04881 0.04114 -3.07128 Item Value Threshold Converged? Maximum Force 0.004960 0.000450 NO RMS Force 0.001033 0.000300 NO Maximum Displacement 0.114108 0.001800 NO RMS Displacement 0.029901 0.001200 NO Predicted change in Energy=-1.013578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693044 -0.089900 -0.075327 2 6 0 0.826539 0.049910 0.042260 3 6 0 -0.275756 2.375918 0.029756 4 6 0 -1.344084 1.284510 -0.006277 5 1 0 -0.948891 -0.587769 -1.049863 6 1 0 -1.076981 -0.747182 0.746898 7 1 0 -2.019912 1.443771 -0.887691 8 1 0 -1.972018 1.364601 0.919329 9 6 0 1.354546 0.863927 -1.140165 10 1 0 2.469070 0.966266 -1.067078 11 6 0 0.663449 2.247809 -1.166885 12 1 0 1.420395 3.077035 -1.148112 13 1 0 -0.759489 3.388301 0.017600 14 1 0 1.309768 -0.963209 0.043322 15 6 0 0.565227 2.201804 1.293544 16 1 0 1.384977 2.967296 1.305567 17 1 0 -0.075225 2.382232 2.195554 18 6 0 1.157804 0.798538 1.331144 19 1 0 2.268823 0.844799 1.471478 20 1 0 0.731573 0.225402 2.196398 21 6 0 0.992631 0.245540 -2.474797 22 6 0 -0.038667 2.287840 -2.506609 23 8 0 0.193473 1.111777 -3.225757 24 8 0 1.342137 -0.774448 -3.047940 25 8 0 -0.792196 3.088248 -3.038632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530524 0.000000 3 C 2.503085 2.574009 0.000000 4 C 1.522375 2.497638 1.527677 0.000000 5 H 1.123856 2.179798 3.225234 2.179605 0.000000 6 H 1.120482 2.180655 3.303031 2.183206 1.808361 7 H 2.184642 3.303019 2.180066 1.122051 2.302290 8 H 2.177312 3.213966 2.165966 1.121366 2.955715 9 C 2.497257 1.529557 2.512512 2.957228 2.724224 10 H 3.478221 2.183632 3.274787 3.970733 3.754701 11 C 2.914868 2.513840 1.526586 2.511005 3.264022 12 H 3.955626 3.306530 2.180795 3.487016 4.365085 13 H 3.480076 3.696071 1.122080 2.183634 4.121223 14 H 2.188150 1.122463 3.696463 3.478165 2.537233 15 C 2.951095 2.502927 1.527982 2.485243 3.945355 16 H 3.946072 3.227838 2.176110 3.464170 4.861427 17 H 3.413215 3.299936 2.175071 2.768223 4.485190 18 C 2.488598 1.526893 2.497365 2.878247 3.468314 19 H 3.469715 2.180526 3.301177 3.928130 4.331639 20 H 2.699941 2.163360 3.214619 3.206531 3.744785 21 C 2.951521 2.530106 3.524217 3.554334 2.548401 22 C 3.463090 3.500521 2.548944 2.993735 3.349589 23 O 3.486424 3.494033 3.523718 3.571970 2.987970 24 O 3.667015 3.239560 4.691972 4.550474 3.045648 25 O 4.346451 4.619923 3.192041 3.571166 4.182446 6 7 8 9 10 6 H 0.000000 7 H 2.891587 0.000000 8 H 2.300098 1.809387 0.000000 9 C 3.474047 3.433210 3.944391 0.000000 10 H 4.335999 4.517870 4.881367 1.121596 0.000000 11 C 3.957478 2.815111 3.475346 1.547081 2.216435 12 H 4.944956 3.817209 4.326108 2.214102 2.358311 13 H 4.211282 2.487854 2.525610 3.490276 4.179278 14 H 2.497651 4.212731 4.117791 2.177400 2.509948 15 C 3.419384 3.466316 2.697880 2.887193 3.274708 16 H 4.491180 4.327214 3.739950 3.225941 3.287677 17 H 3.591010 3.764162 2.502428 3.934021 4.373004 18 C 2.779363 3.929050 3.207149 2.479990 2.738434 19 H 3.775424 4.931297 4.308108 2.767119 2.549337 20 H 2.513531 4.308909 3.199701 3.453761 3.770683 21 C 3.955769 3.609720 4.643440 1.514803 2.163560 22 C 4.568891 2.694194 4.040702 2.415728 3.179238 23 O 4.566374 3.236641 4.683482 2.399836 3.139969 24 O 4.500408 4.570618 5.594495 2.514763 2.867730 25 O 5.396467 2.972901 4.475309 3.627710 4.361844 11 12 13 14 15 11 C 0.000000 12 H 1.122914 0.000000 13 H 2.174506 2.491519 0.000000 14 H 3.491843 4.213707 4.818518 0.000000 15 C 2.462819 2.731122 2.188762 3.483490 0.000000 16 H 2.674188 2.456387 2.536698 4.128896 1.121656 17 H 3.445244 3.728235 2.494769 4.212159 1.120872 18 C 2.930004 3.377457 3.479695 2.187540 1.523718 19 H 3.392141 3.544709 4.213530 2.495658 2.185260 20 H 3.925105 4.448825 4.119995 2.526429 2.179216 21 C 2.414142 3.156017 4.377090 2.811152 4.267323 22 C 1.513086 2.144110 2.846442 4.346234 3.848800 23 O 2.397999 3.111942 4.075544 4.029709 4.663737 24 O 3.623952 4.295276 5.580577 3.097189 5.320729 25 O 2.515685 2.910283 3.071100 5.507358 4.625595 16 17 18 19 20 16 H 0.000000 17 H 1.807364 0.000000 18 C 2.180773 2.185327 0.000000 19 H 2.305147 2.895263 1.120802 0.000000 20 H 2.956095 2.302790 1.121973 1.808950 0.000000 21 C 4.674724 5.245755 3.849451 4.190569 4.678528 22 C 4.125665 4.703253 4.286947 4.819964 5.192803 23 O 5.039397 5.574663 4.668339 5.142214 5.520415 24 O 5.740689 6.282339 4.656677 4.889361 5.373600 25 O 4.860738 5.330029 5.304734 5.894403 6.158189 21 22 23 24 25 21 C 0.000000 22 C 2.288139 0.000000 23 O 1.397483 1.397922 0.000000 24 O 1.221074 3.402538 2.215602 0.000000 25 O 3.403602 1.221272 2.216528 4.413149 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918302 0.701398 1.480253 2 6 0 -1.017895 1.302742 0.076340 3 6 0 -1.091474 -1.266782 -0.056532 4 6 0 -1.038171 -0.814211 1.401594 5 1 0 0.066949 0.985588 1.940220 6 1 0 -1.725874 1.125149 2.131209 7 1 0 -0.171889 -1.304189 1.919740 8 1 0 -1.974817 -1.151452 1.917756 9 6 0 0.147057 0.797357 -0.776313 10 1 0 0.087166 1.238147 -1.805923 11 6 0 0.122036 -0.748776 -0.824340 12 1 0 0.089339 -1.118870 -1.884008 13 1 0 -1.116847 -2.387258 -0.110883 14 1 0 -0.981420 2.423256 0.131468 15 6 0 -2.337063 -0.672661 -0.712471 16 1 0 -2.360180 -0.957130 -1.797209 17 1 0 -3.253329 -1.104907 -0.232916 18 6 0 -2.323767 0.844182 -0.568502 19 1 0 -2.449231 1.334897 -1.568330 20 1 0 -3.177495 1.175285 0.079838 21 6 0 1.494285 1.125267 -0.166330 22 6 0 1.449578 -1.161626 -0.227165 23 8 0 2.207107 -0.040850 0.125249 24 8 0 2.102903 2.169242 0.008944 25 8 0 1.946231 -2.240876 0.055786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2666264 0.8609308 0.6513582 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.2119148196 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\am1semi_optfreq_endo_product4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.005773 0.003563 -0.002391 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.212860070275 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9957 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 0.001689719 0.000082059 -0.000977102 2 6 -0.001522824 -0.000518730 -0.000617120 3 6 -0.001327068 0.000310442 -0.000332752 4 6 -0.000177662 0.000952563 0.000287987 5 1 0.000644749 0.000139503 0.001491678 6 1 0.000847723 0.000669843 -0.000396516 7 1 0.001020988 -0.000067390 0.000541351 8 1 -0.000093690 0.000251236 -0.000772187 9 6 -0.004185156 -0.002511842 0.000980159 10 1 -0.000624998 -0.000480783 -0.000829442 11 6 0.003000629 0.001376740 -0.003288898 12 1 0.000040383 -0.000324170 0.000915227 13 1 -0.000147528 -0.000425701 -0.000008716 14 1 -0.000580818 0.000577325 0.000005508 15 6 0.001110531 0.000262850 0.000332507 16 1 -0.000792781 -0.000372307 0.000329421 17 1 0.000338524 -0.000496721 -0.000856325 18 6 -0.000443755 -0.000709926 0.001054050 19 1 -0.000947076 0.000183852 -0.000390028 20 1 0.000817572 0.000437604 -0.000346172 21 6 0.010042647 0.004695694 -0.004035913 22 6 -0.009228984 -0.003827760 0.004332764 23 8 -0.000550547 0.000025347 -0.001271930 24 8 -0.003657098 -0.000435163 0.003443756 25 8 0.004726520 0.000205436 0.000408692 ------------------------------------------------------------------- Cartesian Forces: Max 0.010042647 RMS 0.002251937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002959675 RMS 0.000763892 Search for a local minimum. Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 DE= 1.33D-04 DEPred=-1.01D-03 R=-1.32D-01 Trust test=-1.32D-01 RLast= 4.31D-01 DXMaxT set to 1.20D+00 ITU= -1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53537. Iteration 1 RMS(Cart)= 0.01603526 RMS(Int)= 0.00030341 Iteration 2 RMS(Cart)= 0.00026562 RMS(Int)= 0.00018646 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89227 -0.00280 -0.00548 0.00000 -0.00548 2.88679 R2 2.87687 0.00015 -0.00092 0.00000 -0.00093 2.87594 R3 2.12378 -0.00150 -0.00163 0.00000 -0.00163 2.12215 R4 2.11740 -0.00097 -0.00005 0.00000 -0.00005 2.11736 R5 2.89044 -0.00038 -0.00180 0.00000 -0.00181 2.88863 R6 2.12115 -0.00077 -0.00116 0.00000 -0.00116 2.11999 R7 2.88541 -0.00002 -0.00032 0.00000 -0.00033 2.88507 R8 2.88689 -0.00170 -0.00176 0.00000 -0.00178 2.88512 R9 2.88483 -0.00051 -0.00006 0.00000 -0.00003 2.88480 R10 2.12042 -0.00032 -0.00076 0.00000 -0.00076 2.11966 R11 2.88747 0.00011 -0.00168 0.00000 -0.00166 2.88581 R12 2.12037 -0.00105 -0.00146 0.00000 -0.00146 2.11891 R13 2.11907 -0.00057 -0.00013 0.00000 -0.00013 2.11894 R14 2.11951 -0.00072 0.00017 0.00000 0.00017 2.11968 R15 2.92356 -0.00083 0.00565 0.00000 0.00577 2.92933 R16 2.86256 -0.00198 0.00034 0.00000 0.00014 2.86270 R17 2.12200 -0.00020 0.00141 0.00000 0.00141 2.12341 R18 2.85932 -0.00166 0.00263 0.00000 0.00288 2.86220 R19 2.11962 -0.00083 -0.00108 0.00000 -0.00108 2.11854 R20 2.11814 -0.00096 -0.00069 0.00000 -0.00069 2.11745 R21 2.87941 -0.00040 -0.00253 0.00000 -0.00253 2.87688 R22 2.11801 -0.00098 -0.00143 0.00000 -0.00143 2.11658 R23 2.12022 -0.00080 -0.00102 0.00000 -0.00102 2.11921 R24 2.64086 0.00055 0.00315 0.00000 0.00294 2.64380 R25 2.30750 -0.00230 -0.00021 0.00000 -0.00021 2.30729 R26 2.64169 0.00018 0.00291 0.00000 0.00296 2.64465 R27 2.30787 -0.00296 0.00015 0.00000 0.00015 2.30802 A1 1.91626 0.00069 0.00201 0.00000 0.00209 1.91836 A2 1.91040 -0.00056 -0.00576 0.00000 -0.00579 1.90461 A3 1.91496 -0.00041 -0.00007 0.00000 -0.00010 1.91487 A4 1.91976 0.00021 0.00287 0.00000 0.00285 1.92260 A5 1.92813 -0.00009 -0.00197 0.00000 -0.00199 1.92613 A6 1.87386 0.00013 0.00285 0.00000 0.00287 1.87673 A7 1.90917 -0.00018 -0.00352 0.00000 -0.00351 1.90567 A8 1.92309 0.00003 0.00030 0.00000 0.00028 1.92338 A9 1.90185 -0.00010 0.00126 0.00000 0.00127 1.90313 A10 1.90971 -0.00003 0.00023 0.00000 0.00022 1.90993 A11 1.89307 0.00036 -0.00095 0.00000 -0.00094 1.89213 A12 1.92659 -0.00008 0.00259 0.00000 0.00259 1.92918 A13 1.93029 -0.00028 -0.00620 0.00000 -0.00616 1.92413 A14 1.92074 -0.00007 0.00069 0.00000 0.00068 1.92143 A15 1.89969 0.00011 0.00089 0.00000 0.00089 1.90058 A16 1.90970 0.00025 0.00148 0.00000 0.00145 1.91115 A17 1.87565 -0.00013 0.00162 0.00000 0.00164 1.87729 A18 1.92735 0.00013 0.00147 0.00000 0.00147 1.92882 A19 1.92516 -0.00045 -0.00049 0.00000 -0.00042 1.92474 A20 1.92846 0.00011 -0.00283 0.00000 -0.00285 1.92561 A21 1.91919 0.00037 0.00228 0.00000 0.00226 1.92145 A22 1.91594 0.00005 -0.00049 0.00000 -0.00050 1.91544 A23 1.89769 0.00003 0.00063 0.00000 0.00061 1.89830 A24 1.87652 -0.00010 0.00099 0.00000 0.00100 1.87752 A25 1.91900 0.00013 -0.00310 0.00000 -0.00315 1.91585 A26 1.91261 -0.00042 -0.00078 0.00000 -0.00066 1.91195 A27 1.96208 0.00098 0.00222 0.00000 0.00221 1.96429 A28 1.94271 0.00032 0.00189 0.00000 0.00191 1.94462 A29 1.90930 -0.00100 -0.00004 0.00000 0.00002 1.90932 A30 1.81648 -0.00001 0.00009 0.00000 -0.00006 1.81642 A31 1.91384 0.00056 -0.00050 0.00000 -0.00047 1.91337 A32 1.91734 -0.00028 0.00075 0.00000 0.00073 1.91807 A33 1.98925 -0.00122 -0.00481 0.00000 -0.00486 1.98440 A34 1.93815 -0.00019 -0.00069 0.00000 -0.00072 1.93743 A35 1.81960 0.00007 -0.00009 0.00000 0.00001 1.81960 A36 1.88395 0.00108 0.00532 0.00000 0.00530 1.88925 A37 1.91064 0.00007 -0.00122 0.00000 -0.00125 1.90939 A38 1.91004 -0.00004 0.00035 0.00000 0.00033 1.91037 A39 1.91707 -0.00005 0.00102 0.00000 0.00110 1.91818 A40 1.87455 -0.00001 0.00149 0.00000 0.00151 1.87606 A41 1.92200 0.00012 0.00158 0.00000 0.00157 1.92357 A42 1.92901 -0.00009 -0.00323 0.00000 -0.00327 1.92574 A43 1.92446 -0.00010 0.00056 0.00000 0.00061 1.92507 A44 1.91876 -0.00005 0.00042 0.00000 0.00041 1.91918 A45 1.89452 0.00024 -0.00038 0.00000 -0.00040 1.89412 A46 1.92899 -0.00002 -0.00251 0.00000 -0.00252 1.92647 A47 1.91956 0.00001 0.00069 0.00000 0.00067 1.92023 A48 1.87665 -0.00008 0.00126 0.00000 0.00127 1.87792 A49 1.93589 0.00071 -0.00144 0.00000 -0.00070 1.93519 A50 2.32700 -0.00098 -0.00198 0.00000 -0.00042 2.32658 A51 2.01444 0.00060 0.00532 0.00000 0.00688 2.02132 A52 1.93498 0.00061 -0.00246 0.00000 -0.00214 1.93284 A53 2.33141 -0.00111 -0.00162 0.00000 -0.00148 2.32993 A54 2.01499 0.00066 0.00503 0.00000 0.00516 2.02015 A55 1.91771 -0.00139 0.00239 0.00000 0.00193 1.91964 D1 -1.09037 -0.00014 -0.01318 0.00000 -0.01320 -1.10357 D2 3.09276 0.00000 -0.01143 0.00000 -0.01143 3.08133 D3 0.97652 0.00013 -0.01564 0.00000 -0.01563 0.96090 D4 1.01857 0.00020 -0.01202 0.00000 -0.01203 1.00655 D5 -1.08148 0.00033 -0.01027 0.00000 -0.01026 -1.09173 D6 3.08547 0.00047 -0.01447 0.00000 -0.01445 3.07102 D7 3.07060 -0.00021 -0.01198 0.00000 -0.01200 3.05860 D8 0.97055 -0.00008 -0.01023 0.00000 -0.01023 0.96031 D9 -1.14569 0.00006 -0.01443 0.00000 -0.01443 -1.16012 D10 0.08986 -0.00012 0.01970 0.00000 0.01970 0.10956 D11 2.21149 -0.00029 0.01690 0.00000 0.01690 2.22839 D12 -2.00297 -0.00011 0.01778 0.00000 0.01777 -1.98520 D13 -2.01343 0.00000 0.02374 0.00000 0.02373 -1.98970 D14 0.10820 -0.00016 0.02094 0.00000 0.02093 0.12913 D15 2.17693 0.00001 0.02182 0.00000 0.02181 2.19873 D16 2.20417 -0.00024 0.01965 0.00000 0.01965 2.22383 D17 -1.95738 -0.00040 0.01685 0.00000 0.01686 -1.94053 D18 0.11134 -0.00023 0.01773 0.00000 0.01773 0.12907 D19 -3.13486 0.00031 -0.01398 0.00000 -0.01395 3.13438 D20 1.00770 0.00009 -0.01381 0.00000 -0.01384 0.99386 D21 -1.00320 -0.00021 -0.01474 0.00000 -0.01465 -1.01786 D22 -1.02665 0.00021 -0.01565 0.00000 -0.01564 -1.04229 D23 3.11592 0.00000 -0.01548 0.00000 -0.01553 3.10038 D24 1.10501 -0.00030 -0.01641 0.00000 -0.01634 1.08866 D25 1.07597 0.00032 -0.01294 0.00000 -0.01293 1.06304 D26 -1.06465 0.00011 -0.01277 0.00000 -0.01282 -1.07747 D27 -3.07556 -0.00020 -0.01370 0.00000 -0.01363 -3.08919 D28 -1.08215 0.00007 -0.00693 0.00000 -0.00694 -1.08909 D29 3.06992 0.00019 -0.00444 0.00000 -0.00446 3.06546 D30 1.02163 0.00017 -0.00598 0.00000 -0.00599 1.01564 D31 0.99482 0.00000 -0.01100 0.00000 -0.01098 0.98385 D32 -1.13629 0.00012 -0.00850 0.00000 -0.00849 -1.14478 D33 3.09861 0.00010 -0.01004 0.00000 -0.01003 3.08858 D34 3.08693 0.00014 -0.00975 0.00000 -0.00974 3.07719 D35 0.95582 0.00026 -0.00726 0.00000 -0.00726 0.94856 D36 -1.09247 0.00024 -0.00880 0.00000 -0.00879 -1.10126 D37 0.96971 -0.00010 -0.00912 0.00000 -0.00910 0.96061 D38 -1.15933 0.00002 -0.00494 0.00000 -0.00493 -1.16426 D39 3.07547 0.00009 -0.00622 0.00000 -0.00620 3.06928 D40 3.08179 -0.00002 -0.01084 0.00000 -0.01084 3.07095 D41 0.95275 0.00010 -0.00666 0.00000 -0.00667 0.94608 D42 -1.09564 0.00017 -0.00794 0.00000 -0.00793 -1.10357 D43 -1.08706 0.00016 -0.00802 0.00000 -0.00804 -1.09510 D44 3.06708 0.00028 -0.00385 0.00000 -0.00387 3.06321 D45 1.01869 0.00035 -0.00512 0.00000 -0.00513 1.01356 D46 -1.04218 0.00016 -0.01573 0.00000 -0.01578 -1.05796 D47 3.10635 0.00021 -0.01503 0.00000 -0.01506 3.09129 D48 0.98980 -0.00013 -0.01912 0.00000 -0.01909 0.97072 D49 3.12239 0.00027 -0.01359 0.00000 -0.01364 3.10875 D50 0.98773 0.00032 -0.01289 0.00000 -0.01291 0.97482 D51 -1.12881 -0.00003 -0.01698 0.00000 -0.01694 -1.14575 D52 1.02926 0.00005 -0.01717 0.00000 -0.01720 1.01206 D53 -1.10540 0.00010 -0.01647 0.00000 -0.01647 -1.12187 D54 3.06124 -0.00024 -0.02057 0.00000 -0.02050 3.04074 D55 3.09353 0.00003 -0.01270 0.00000 -0.01268 3.08085 D56 -1.13952 0.00003 -0.01140 0.00000 -0.01139 -1.15091 D57 0.98115 -0.00013 -0.01453 0.00000 -0.01453 0.96662 D58 1.00250 0.00038 -0.00672 0.00000 -0.00675 0.99575 D59 3.05264 0.00038 -0.00542 0.00000 -0.00547 3.04717 D60 -1.10988 0.00022 -0.00855 0.00000 -0.00860 -1.11848 D61 -1.07937 0.00009 -0.01035 0.00000 -0.01035 -1.08972 D62 0.97077 0.00009 -0.00905 0.00000 -0.00906 0.96170 D63 3.09143 -0.00007 -0.01218 0.00000 -0.01220 3.07924 D64 0.04296 -0.00022 0.02389 0.00000 0.02392 0.06687 D65 2.16517 -0.00032 0.02404 0.00000 0.02405 2.18921 D66 -2.09347 0.00089 0.02989 0.00000 0.02991 -2.06355 D67 -2.08352 -0.00032 0.02708 0.00000 0.02707 -2.05644 D68 0.03869 -0.00042 0.02723 0.00000 0.02720 0.06590 D69 2.06325 0.00080 0.03308 0.00000 0.03307 2.09632 D70 2.14491 0.00071 0.02615 0.00000 0.02615 2.17106 D71 -2.01606 0.00061 0.02630 0.00000 0.02628 -1.98978 D72 0.00849 0.00182 0.03215 0.00000 0.03214 0.04064 D73 2.06782 -0.00158 -0.02704 0.00000 -0.02703 2.04079 D74 -1.19856 0.00189 0.08164 0.00000 0.08173 -1.11683 D75 -2.07822 -0.00146 -0.02953 0.00000 -0.02953 -2.10776 D76 0.93858 0.00201 0.07915 0.00000 0.07922 1.01781 D77 -0.00053 -0.00157 -0.02730 0.00000 -0.02733 -0.02786 D78 3.01628 0.00190 0.08138 0.00000 0.08143 3.09770 D79 -2.10034 -0.00166 -0.02516 0.00000 -0.02527 -2.12561 D80 0.97171 0.00141 0.01748 0.00000 0.01746 0.98916 D81 -0.01423 -0.00159 -0.02841 0.00000 -0.02847 -0.04270 D82 3.05781 0.00148 0.01422 0.00000 0.01426 3.07207 D83 2.04786 -0.00128 -0.02677 0.00000 -0.02683 2.02103 D84 -1.16328 0.00179 0.01586 0.00000 0.01589 -1.14738 D85 0.08483 0.00014 0.01864 0.00000 0.01862 0.10345 D86 2.20989 0.00000 0.01787 0.00000 0.01787 2.22776 D87 -2.00387 -0.00010 0.01831 0.00000 0.01830 -1.98556 D88 -2.02071 0.00001 0.01848 0.00000 0.01846 -2.00224 D89 0.10435 -0.00013 0.01772 0.00000 0.01771 0.12207 D90 2.17379 -0.00023 0.01816 0.00000 0.01814 2.19193 D91 2.19409 0.00000 0.01766 0.00000 0.01765 2.21174 D92 -1.96403 -0.00014 0.01689 0.00000 0.01690 -1.94713 D93 0.10540 -0.00024 0.01733 0.00000 0.01733 0.12273 D94 -0.00858 0.00063 0.01031 0.00000 0.01032 0.00174 D95 -3.04976 -0.00203 -0.07743 0.00000 -0.07714 -3.12690 D96 0.01453 0.00064 0.01220 0.00000 0.01222 0.02675 D97 -3.07128 -0.00174 -0.02203 0.00000 -0.02196 -3.09324 Item Value Threshold Converged? Maximum Force 0.002960 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.060834 0.001800 NO RMS Displacement 0.016020 0.001200 NO Predicted change in Energy=-4.060482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690088 -0.081841 -0.092585 2 6 0 0.826082 0.051327 0.038301 3 6 0 -0.272809 2.381359 0.034876 4 6 0 -1.340770 1.290929 -0.001844 5 1 0 -0.933608 -0.561107 -1.078546 6 1 0 -1.081644 -0.752953 0.714706 7 1 0 -2.022378 1.457531 -0.876440 8 1 0 -1.961277 1.362275 0.929383 9 6 0 1.361609 0.870849 -1.135668 10 1 0 2.474186 0.981155 -1.045162 11 6 0 0.656769 2.251066 -1.169003 12 1 0 1.407629 3.087013 -1.164622 13 1 0 -0.755525 3.393825 0.027377 14 1 0 1.305752 -0.962799 0.035117 15 6 0 0.574336 2.201721 1.292700 16 1 0 1.400971 2.959015 1.296220 17 1 0 -0.058032 2.389243 2.198503 18 6 0 1.151039 0.793363 1.332382 19 1 0 2.260187 0.830206 1.483827 20 1 0 0.710428 0.222101 2.190950 21 6 0 1.024806 0.252750 -2.477073 22 6 0 -0.065217 2.269101 -2.500340 23 8 0 0.198679 1.100168 -3.223197 24 8 0 1.336255 -0.796979 -3.017276 25 8 0 -0.823233 3.063697 -3.034871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527624 0.000000 3 C 2.501544 2.576164 0.000000 4 C 1.521881 2.496692 1.526737 0.000000 5 H 1.122995 2.172310 3.214727 2.180621 0.000000 6 H 1.120458 2.178029 3.307611 2.181294 1.809551 7 H 2.181534 3.305735 2.178290 1.121278 2.302426 8 H 2.178489 3.206552 2.165548 1.121295 2.964335 9 C 2.491004 1.528597 2.514585 2.960554 2.705879 10 H 3.471310 2.180532 3.266962 3.967161 3.740688 11 C 2.900889 2.514975 1.526570 2.504853 3.231996 12 H 3.948584 3.316717 2.181883 3.483054 4.335617 13 H 3.478351 3.697822 1.121676 2.183011 4.110507 14 H 2.185354 1.121849 3.698006 3.476311 2.533049 15 C 2.955071 2.502216 1.527104 2.484556 3.940802 16 H 3.943110 3.219861 2.173987 3.461882 4.845724 17 H 3.428533 3.303631 2.174275 2.773669 4.495582 18 C 2.487220 1.526715 2.496517 2.869991 3.463079 19 H 3.467136 2.180105 3.304785 3.922548 4.324562 20 H 2.695989 2.162507 3.205901 3.187186 3.742442 21 C 2.956112 2.531239 3.539021 3.577783 2.540399 22 C 3.422671 3.486780 2.546178 2.970916 3.284155 23 O 3.462338 3.482969 3.532533 3.575389 2.939632 24 O 3.629229 3.211924 4.691114 4.540777 2.994426 25 O 4.309198 4.608579 3.192475 3.551029 4.120509 6 7 8 9 10 6 H 0.000000 7 H 2.881487 0.000000 8 H 2.300875 1.809366 0.000000 9 C 3.468445 3.444236 3.943033 0.000000 10 H 4.329919 4.524875 4.870053 1.121689 0.000000 11 C 3.948996 2.809470 3.470928 1.550132 2.220589 12 H 4.947089 3.808307 4.325402 2.216831 2.363569 13 H 4.215986 2.484157 2.528764 3.492898 4.171612 14 H 2.491092 4.214900 4.108425 2.176264 2.512209 15 C 3.436051 3.464378 2.695552 2.878887 3.250355 16 H 4.503359 4.323682 3.740169 3.205630 3.247428 17 H 3.622545 3.765902 2.507523 3.929071 4.349276 18 C 2.785228 3.923085 3.189448 2.478228 2.727398 19 H 3.777006 4.929986 4.290835 2.769629 2.542511 20 H 2.518243 4.289918 3.166947 3.451275 3.762901 21 C 3.954242 3.646759 4.663870 1.514877 2.163711 22 C 4.527964 2.669490 4.022485 2.419354 3.197643 23 O 4.536559 3.250856 4.688073 2.400578 3.152132 24 O 4.447007 4.576725 5.577833 2.514507 2.888924 25 O 5.356577 2.945597 4.461535 3.631678 4.378230 11 12 13 14 15 11 C 0.000000 12 H 1.123662 0.000000 13 H 2.175269 2.488820 0.000000 14 H 3.492852 4.225013 4.819657 0.000000 15 C 2.463577 2.741633 2.188763 3.482911 0.000000 16 H 2.670647 2.464178 2.539586 4.120688 1.121085 17 H 3.445305 3.734388 2.491880 4.216199 1.120506 18 C 2.937027 3.400250 3.478567 2.188821 1.522378 19 H 3.409883 3.582501 4.217571 2.494909 2.181668 20 H 3.925412 4.466953 4.109732 2.531010 2.178134 21 C 2.416561 3.146765 4.394110 2.804923 4.267623 22 C 1.514612 2.149977 2.851471 4.330506 3.847171 23 O 2.398776 3.105937 4.091161 4.012238 4.663460 24 O 3.628828 4.303814 5.586438 3.057047 5.305527 25 O 2.516394 2.911205 3.080735 5.492729 4.628614 16 17 18 19 20 16 H 0.000000 17 H 1.807608 0.000000 18 C 2.180326 2.181480 0.000000 19 H 2.303319 2.883661 1.120046 0.000000 20 H 2.961096 2.299368 1.121435 1.808748 0.000000 21 C 4.658660 5.253395 3.849695 4.189076 4.678698 22 C 4.127901 4.700385 4.283322 4.832341 5.176875 23 O 5.032490 5.578750 4.664164 5.145753 5.508709 24 O 5.719959 6.269003 4.634978 4.874558 5.343763 25 O 4.869948 5.331850 5.303307 5.908857 6.142962 21 22 23 24 25 21 C 0.000000 22 C 2.292239 0.000000 23 O 1.399037 1.399488 0.000000 24 O 1.220963 3.410600 2.221632 0.000000 25 O 3.409957 1.221349 2.221535 4.423631 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886526 0.683591 1.482576 2 6 0 -1.004878 1.302752 0.091077 3 6 0 -1.100869 -1.266620 -0.069345 4 6 0 -1.035806 -0.828219 1.391647 5 1 0 0.113747 0.948119 1.919149 6 1 0 -1.672694 1.113154 2.155510 7 1 0 -0.175902 -1.335948 1.901588 8 1 0 -1.976103 -1.154187 1.908260 9 6 0 0.143812 0.798667 -0.782433 10 1 0 0.062031 1.241784 -1.809635 11 6 0 0.117615 -0.750498 -0.830484 12 1 0 0.090709 -1.120201 -1.891245 13 1 0 -1.136634 -2.385829 -0.134531 14 1 0 -0.958412 2.421539 0.159647 15 6 0 -2.341325 -0.653069 -0.715001 16 1 0 -2.363571 -0.917433 -1.804243 17 1 0 -3.260681 -1.087421 -0.244197 18 6 0 -2.321891 0.859216 -0.541071 19 1 0 -2.461868 1.367312 -1.529376 20 1 0 -3.163580 1.179690 0.127116 21 6 0 1.503361 1.126199 -0.200022 22 6 0 1.438985 -1.165072 -0.217166 23 8 0 2.207868 -0.042239 0.109375 24 8 0 2.085834 2.174577 0.028842 25 8 0 1.934809 -2.246369 0.059693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2648971 0.8653648 0.6528538 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.4629459211 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\am1semi_optfreq_endo_product4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002674 0.001641 -0.001061 Ang= 0.38 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003100 -0.001921 0.001330 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.213399062557 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 0.9956 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 0.000138623 -0.000771763 0.000149182 2 6 -0.000537051 -0.000147887 -0.000762456 3 6 -0.000858939 -0.000012491 -0.000858872 4 6 -0.000871457 0.000705083 0.000437957 5 1 -0.000234675 -0.000168357 0.001023712 6 1 0.000634734 0.000438628 -0.000458255 7 1 0.000429372 0.000127173 0.000192267 8 1 -0.000082355 0.000100091 -0.000736427 9 6 -0.001071675 0.001234551 -0.001685982 10 1 -0.000703537 0.000085643 -0.000725521 11 6 0.002423949 -0.000307258 -0.003137060 12 1 -0.000590742 -0.000852399 0.000387113 13 1 -0.000122786 -0.000206817 0.000013047 14 1 -0.000255506 0.000219603 0.000186455 15 6 0.000485905 0.000764580 0.000681523 16 1 -0.000459829 -0.000145109 0.000453532 17 1 0.000138709 -0.000127861 -0.000594147 18 6 0.000161958 -0.001184910 0.000815707 19 1 -0.000357236 -0.000051608 -0.000249834 20 1 0.000709076 0.000217267 -0.000057350 21 6 0.000509021 0.001618526 0.000599976 22 6 -0.003318724 -0.002885769 0.002877767 23 8 0.000808696 0.000517618 -0.000910036 24 8 -0.001002601 0.002611104 0.001370424 25 8 0.004027071 -0.001777637 0.000987277 ------------------------------------------------------------------- Cartesian Forces: Max 0.004027071 RMS 0.001146538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004087951 RMS 0.000695720 Search for a local minimum. Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00232 0.00473 0.00590 0.00678 0.01549 Eigenvalues --- 0.01951 0.02105 0.02791 0.03047 0.03087 Eigenvalues --- 0.03292 0.03840 0.04288 0.04467 0.04532 Eigenvalues --- 0.04597 0.04714 0.04756 0.04937 0.05058 Eigenvalues --- 0.05372 0.05557 0.05610 0.06170 0.07088 Eigenvalues --- 0.07573 0.07796 0.07812 0.07916 0.07927 Eigenvalues --- 0.08017 0.08183 0.08593 0.09024 0.09964 Eigenvalues --- 0.11425 0.12796 0.16203 0.18686 0.21687 Eigenvalues --- 0.22250 0.24093 0.24562 0.24807 0.24999 Eigenvalues --- 0.26343 0.26980 0.28127 0.28251 0.29007 Eigenvalues --- 0.29281 0.29892 0.34221 0.36990 0.37083 Eigenvalues --- 0.37186 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37277 0.37566 Eigenvalues --- 0.39257 0.47632 0.80306 1.01947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.69454245D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00126 -0.00126 Iteration 1 RMS(Cart)= 0.03190409 RMS(Int)= 0.00053931 Iteration 2 RMS(Cart)= 0.00063742 RMS(Int)= 0.00011069 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88679 -0.00022 -0.00001 0.00168 0.00167 2.88846 R2 2.87594 0.00047 0.00000 0.00231 0.00232 2.87825 R3 2.12215 -0.00078 0.00000 -0.00141 -0.00141 2.12074 R4 2.11736 -0.00081 0.00000 -0.00244 -0.00244 2.11492 R5 2.88863 0.00078 0.00000 0.00084 0.00083 2.88946 R6 2.11999 -0.00031 0.00000 -0.00084 -0.00084 2.11914 R7 2.88507 0.00018 0.00000 -0.00027 -0.00026 2.88481 R8 2.88512 -0.00028 0.00000 -0.00054 -0.00053 2.88459 R9 2.88480 0.00038 0.00000 -0.00073 -0.00073 2.88407 R10 2.11966 -0.00013 0.00000 -0.00064 -0.00065 2.11902 R11 2.88581 0.00066 0.00000 0.00303 0.00303 2.88884 R12 2.11891 -0.00039 0.00000 -0.00040 -0.00040 2.11851 R13 2.11894 -0.00056 0.00000 -0.00257 -0.00257 2.11637 R14 2.11968 -0.00075 0.00000 -0.00259 -0.00259 2.11709 R15 2.92933 -0.00296 0.00001 -0.01416 -0.01425 2.91508 R16 2.86270 -0.00256 0.00000 -0.00897 -0.00901 2.85369 R17 2.12341 -0.00103 0.00000 -0.00443 -0.00442 2.11899 R18 2.86220 -0.00292 0.00000 -0.00910 -0.00908 2.85312 R19 2.11854 -0.00044 0.00000 -0.00128 -0.00129 2.11726 R20 2.11745 -0.00058 0.00000 -0.00127 -0.00127 2.11618 R21 2.87688 0.00046 0.00000 0.00436 0.00437 2.88124 R22 2.11658 -0.00039 0.00000 -0.00047 -0.00047 2.11611 R23 2.11921 -0.00043 0.00000 -0.00159 -0.00159 2.11761 R24 2.64380 -0.00199 0.00000 -0.00684 -0.00680 2.63700 R25 2.30729 -0.00311 0.00000 -0.00249 -0.00249 2.30479 R26 2.64465 -0.00200 0.00000 -0.00621 -0.00613 2.63852 R27 2.30802 -0.00409 0.00000 -0.00346 -0.00346 2.30456 A1 1.91836 0.00003 0.00000 0.00222 0.00168 1.92003 A2 1.90461 0.00010 -0.00001 0.00418 0.00436 1.90897 A3 1.91487 -0.00018 0.00000 -0.00471 -0.00458 1.91029 A4 1.92260 -0.00019 0.00000 0.00058 0.00071 1.92331 A5 1.92613 0.00038 0.00000 0.00040 0.00058 1.92671 A6 1.87673 -0.00015 0.00000 -0.00275 -0.00282 1.87390 A7 1.90567 0.00016 0.00000 0.00874 0.00870 1.91436 A8 1.92338 -0.00012 0.00000 -0.00210 -0.00203 1.92135 A9 1.90313 0.00011 0.00000 -0.00004 -0.00012 1.90301 A10 1.90993 0.00020 0.00000 0.00024 0.00028 1.91021 A11 1.89213 -0.00009 0.00000 -0.00371 -0.00378 1.88835 A12 1.92918 -0.00024 0.00000 -0.00301 -0.00295 1.92624 A13 1.92413 0.00027 -0.00001 -0.00094 -0.00105 1.92308 A14 1.92143 -0.00031 0.00000 -0.00230 -0.00221 1.91921 A15 1.90058 0.00017 0.00000 0.00137 0.00127 1.90185 A16 1.91115 0.00022 0.00000 -0.00098 -0.00094 1.91022 A17 1.87729 -0.00042 0.00000 0.00408 0.00408 1.88137 A18 1.92882 0.00006 0.00000 -0.00108 -0.00102 1.92780 A19 1.92474 -0.00038 0.00000 -0.00232 -0.00283 1.92191 A20 1.92561 0.00001 0.00000 0.00270 0.00287 1.92849 A21 1.92145 0.00040 0.00000 0.00135 0.00147 1.92292 A22 1.91544 0.00010 0.00000 -0.00253 -0.00240 1.91303 A23 1.89830 0.00001 0.00000 0.00222 0.00241 1.90071 A24 1.87752 -0.00014 0.00000 -0.00140 -0.00148 1.87604 A25 1.91585 0.00011 0.00000 0.00195 0.00200 1.91785 A26 1.91195 0.00012 0.00000 0.00181 0.00158 1.91354 A27 1.96429 0.00041 0.00000 0.00441 0.00457 1.96886 A28 1.94462 -0.00001 0.00000 -0.00406 -0.00399 1.94063 A29 1.90932 -0.00031 0.00000 -0.00480 -0.00487 1.90446 A30 1.81642 -0.00034 0.00000 0.00049 0.00047 1.81689 A31 1.91337 0.00058 0.00000 0.00206 0.00186 1.91524 A32 1.91807 -0.00019 0.00000 0.00330 0.00336 1.92143 A33 1.98440 -0.00026 -0.00001 -0.00325 -0.00317 1.98123 A34 1.93743 -0.00009 0.00000 -0.00065 -0.00060 1.93683 A35 1.81960 -0.00047 0.00000 -0.00276 -0.00274 1.81686 A36 1.88925 0.00042 0.00001 0.00094 0.00092 1.89017 A37 1.90939 0.00013 0.00000 0.00175 0.00192 1.91132 A38 1.91037 -0.00002 0.00000 -0.00343 -0.00332 1.90704 A39 1.91818 -0.00019 0.00000 0.00208 0.00161 1.91978 A40 1.87606 -0.00012 0.00000 -0.00195 -0.00203 1.87403 A41 1.92357 -0.00001 0.00000 0.00077 0.00089 1.92447 A42 1.92574 0.00022 0.00000 0.00068 0.00083 1.92657 A43 1.92507 -0.00033 0.00000 -0.00357 -0.00402 1.92105 A44 1.91918 0.00002 0.00000 -0.00263 -0.00252 1.91665 A45 1.89412 0.00021 0.00000 0.00446 0.00464 1.89876 A46 1.92647 0.00006 0.00000 0.00151 0.00167 1.92814 A47 1.92023 0.00023 0.00000 0.00254 0.00263 1.92287 A48 1.87792 -0.00018 0.00000 -0.00222 -0.00229 1.87563 A49 1.93519 0.00134 0.00000 0.00557 0.00549 1.94068 A50 2.32658 -0.00055 0.00000 -0.00023 -0.00022 2.32636 A51 2.02132 -0.00078 0.00001 -0.00519 -0.00517 2.01614 A52 1.93284 0.00158 0.00000 0.00783 0.00765 1.94049 A53 2.32993 -0.00077 0.00000 -0.00163 -0.00184 2.32809 A54 2.02015 -0.00077 0.00001 -0.00540 -0.00560 2.01455 A55 1.91964 -0.00213 0.00000 -0.01019 -0.01012 1.90952 D1 -1.10357 0.00050 -0.00002 0.03826 0.03833 -1.06524 D2 3.08133 0.00023 -0.00001 0.03376 0.03376 3.11509 D3 0.96090 0.00054 -0.00002 0.03883 0.03875 0.99965 D4 1.00655 0.00035 -0.00002 0.04298 0.04302 1.04957 D5 -1.09173 0.00008 -0.00001 0.03848 0.03844 -1.05329 D6 3.07102 0.00039 -0.00002 0.04355 0.04343 3.11445 D7 3.05860 0.00012 -0.00002 0.03938 0.03949 3.09809 D8 0.96031 -0.00014 -0.00001 0.03488 0.03492 0.99523 D9 -1.16012 0.00017 -0.00002 0.03995 0.03991 -1.12021 D10 0.10956 -0.00017 0.00002 -0.05388 -0.05380 0.05575 D11 2.22839 -0.00028 0.00002 -0.05680 -0.05679 2.17160 D12 -1.98520 -0.00020 0.00002 -0.05603 -0.05593 -2.04112 D13 -1.98970 -0.00019 0.00003 -0.06083 -0.06073 -2.05044 D14 0.12913 -0.00031 0.00003 -0.06376 -0.06372 0.06541 D15 2.19873 -0.00022 0.00003 -0.06298 -0.06286 2.13587 D16 2.22383 -0.00013 0.00002 -0.05805 -0.05805 2.16578 D17 -1.94053 -0.00024 0.00002 -0.06098 -0.06103 -2.00156 D18 0.12907 -0.00016 0.00002 -0.06020 -0.06017 0.06890 D19 3.13438 0.00003 -0.00002 0.00896 0.00882 -3.13999 D20 0.99386 -0.00010 -0.00002 0.01156 0.01144 1.00530 D21 -1.01786 -0.00001 -0.00002 0.00723 0.00715 -1.01070 D22 -1.04229 0.00010 -0.00002 0.01193 0.01190 -1.03039 D23 3.10038 -0.00004 -0.00002 0.01454 0.01453 3.11491 D24 1.08866 0.00006 -0.00002 0.01020 0.01024 1.09890 D25 1.06304 -0.00013 -0.00002 0.00617 0.00620 1.06924 D26 -1.07747 -0.00027 -0.00002 0.00877 0.00883 -1.06864 D27 -3.08919 -0.00017 -0.00002 0.00444 0.00454 -3.08465 D28 -1.08909 -0.00026 -0.00001 0.02506 0.02518 -1.06392 D29 3.06546 -0.00013 -0.00001 0.02726 0.02738 3.09285 D30 1.01564 -0.00005 -0.00001 0.02881 0.02887 1.04451 D31 0.98385 -0.00006 -0.00001 0.03340 0.03337 1.01722 D32 -1.14478 0.00007 -0.00001 0.03560 0.03558 -1.10920 D33 3.08858 0.00015 -0.00001 0.03716 0.03706 3.12565 D34 3.07719 -0.00002 -0.00001 0.02958 0.02962 3.10681 D35 0.94856 0.00011 -0.00001 0.03179 0.03182 0.98038 D36 -1.10126 0.00019 -0.00001 0.03334 0.03331 -1.06795 D37 0.96061 -0.00038 -0.00001 0.03440 0.03437 0.99499 D38 -1.16426 -0.00022 -0.00001 0.03420 0.03420 -1.13006 D39 3.06928 -0.00011 -0.00001 0.03604 0.03596 3.10523 D40 3.07095 -0.00013 -0.00001 0.03107 0.03110 3.10205 D41 0.94608 0.00003 -0.00001 0.03088 0.03092 0.97700 D42 -1.10357 0.00014 -0.00001 0.03272 0.03268 -1.07089 D43 -1.09510 -0.00014 -0.00001 0.02918 0.02927 -1.06583 D44 3.06321 0.00002 0.00000 0.02898 0.02910 3.09231 D45 1.01356 0.00013 -0.00001 0.03082 0.03086 1.04442 D46 -1.05796 0.00014 -0.00002 0.01117 0.01127 -1.04670 D47 3.09129 0.00000 -0.00002 0.00850 0.00860 3.09989 D48 0.97072 -0.00021 -0.00002 0.00710 0.00713 0.97785 D49 3.10875 0.00021 -0.00002 0.01526 0.01528 3.12404 D50 0.97482 0.00007 -0.00002 0.01259 0.01262 0.98744 D51 -1.14575 -0.00015 -0.00002 0.01119 0.01115 -1.13460 D52 1.01206 0.00026 -0.00002 0.01471 0.01463 1.02669 D53 -1.12187 0.00012 -0.00002 0.01203 0.01196 -1.10991 D54 3.04074 -0.00010 -0.00003 0.01063 0.01049 3.05123 D55 3.08085 0.00029 -0.00002 0.03765 0.03753 3.11838 D56 -1.15091 0.00021 -0.00001 0.03431 0.03426 -1.11665 D57 0.96662 0.00035 -0.00002 0.03428 0.03418 1.00080 D58 0.99575 0.00011 -0.00001 0.03568 0.03573 1.03148 D59 3.04717 0.00002 -0.00001 0.03234 0.03247 3.07964 D60 -1.11848 0.00016 -0.00001 0.03231 0.03238 -1.08610 D61 -1.08972 0.00006 -0.00001 0.03501 0.03497 -1.05475 D62 0.96170 -0.00002 -0.00001 0.03167 0.03171 0.99341 D63 3.07924 0.00011 -0.00002 0.03163 0.03162 3.11086 D64 0.06687 -0.00018 0.00003 -0.02833 -0.02831 0.03856 D65 2.18921 -0.00010 0.00003 -0.02323 -0.02323 2.16598 D66 -2.06355 0.00009 0.00004 -0.02396 -0.02395 -2.08750 D67 -2.05644 -0.00039 0.00003 -0.02934 -0.02928 -2.08572 D68 0.06590 -0.00030 0.00003 -0.02424 -0.02420 0.04170 D69 2.09632 -0.00012 0.00004 -0.02498 -0.02492 2.07140 D70 2.17106 0.00017 0.00003 -0.02197 -0.02187 2.14919 D71 -1.98978 0.00026 0.00003 -0.01687 -0.01679 -2.00658 D72 0.04064 0.00044 0.00004 -0.01760 -0.01751 0.02312 D73 2.04079 -0.00004 -0.00003 0.01601 0.01584 2.05663 D74 -1.11683 0.00003 0.00010 0.02832 0.02830 -1.08853 D75 -2.10776 0.00016 -0.00004 0.01807 0.01802 -2.08974 D76 1.01781 0.00022 0.00010 0.03038 0.03048 1.04829 D77 -0.02786 -0.00018 -0.00003 0.01128 0.01130 -0.01656 D78 3.09770 -0.00012 0.00010 0.02359 0.02376 3.12146 D79 -2.12561 -0.00092 -0.00003 0.01996 0.02011 -2.10550 D80 0.98916 0.00073 0.00002 0.05951 0.05965 1.04882 D81 -0.04270 -0.00065 -0.00004 0.01894 0.01891 -0.02378 D82 3.07207 0.00100 0.00002 0.05849 0.05846 3.13054 D83 2.02103 -0.00081 -0.00003 0.01721 0.01725 2.03828 D84 -1.14738 0.00085 0.00002 0.05677 0.05680 -1.09059 D85 0.10345 -0.00001 0.00002 -0.04980 -0.04972 0.05373 D86 2.22776 -0.00016 0.00002 -0.05447 -0.05444 2.17332 D87 -1.98556 -0.00020 0.00002 -0.05469 -0.05459 -2.04015 D88 -2.00224 -0.00004 0.00002 -0.05380 -0.05372 -2.05596 D89 0.12207 -0.00019 0.00002 -0.05848 -0.05844 0.06362 D90 2.19193 -0.00024 0.00002 -0.05870 -0.05859 2.13334 D91 2.21174 -0.00002 0.00002 -0.05229 -0.05229 2.15946 D92 -1.94713 -0.00018 0.00002 -0.05696 -0.05701 -2.00414 D93 0.12273 -0.00022 0.00002 -0.05719 -0.05716 0.06558 D94 0.00174 -0.00021 0.00001 0.00040 0.00034 0.00208 D95 -3.12690 -0.00026 -0.00010 -0.00958 -0.00974 -3.13663 D96 0.02675 0.00055 0.00002 -0.01261 -0.01255 0.01420 D97 -3.09324 -0.00078 -0.00003 -0.04448 -0.04439 -3.13763 Item Value Threshold Converged? Maximum Force 0.004088 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.136806 0.001800 NO RMS Displacement 0.031893 0.001200 NO Predicted change in Energy=-3.407895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689570 -0.089095 -0.065716 2 6 0 0.828875 0.051518 0.038625 3 6 0 -0.276204 2.374445 0.031018 4 6 0 -1.344430 1.285377 -0.022836 5 1 0 -0.950052 -0.612685 -1.023547 6 1 0 -1.063580 -0.725668 0.775371 7 1 0 -1.993450 1.439208 -0.923891 8 1 0 -1.998416 1.373580 0.882024 9 6 0 1.352844 0.868704 -1.142737 10 1 0 2.466003 0.972440 -1.070460 11 6 0 0.664434 2.248999 -1.164262 12 1 0 1.421927 3.075592 -1.146691 13 1 0 -0.759946 3.386019 0.020857 14 1 0 1.310561 -0.961157 0.035000 15 6 0 0.555215 2.192589 1.300906 16 1 0 1.358108 2.973187 1.337478 17 1 0 -0.099876 2.344475 2.196346 18 6 0 1.172475 0.798640 1.324775 19 1 0 2.284376 0.864547 1.440021 20 1 0 0.777879 0.216173 2.196987 21 6 0 0.998557 0.260035 -2.478561 22 6 0 -0.045744 2.285054 -2.496126 23 8 0 0.187255 1.116487 -3.223901 24 8 0 1.277747 -0.798846 -3.015549 25 8 0 -0.750838 3.113397 -3.047414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528507 0.000000 3 C 2.499852 2.572401 0.000000 4 C 1.523107 2.499888 1.526459 0.000000 5 H 1.122246 2.175765 3.238691 2.181649 0.000000 6 H 1.119167 2.174442 3.284010 2.181814 1.806034 7 H 2.184555 3.289018 2.176110 1.121067 2.304100 8 H 2.179612 3.233071 2.166093 1.119933 2.945423 9 C 2.499762 1.529037 2.509732 2.950099 2.740812 10 H 3.477644 2.181366 3.270867 3.964196 3.766199 11 C 2.916645 2.510558 1.526181 2.503389 3.288708 12 H 3.955019 3.301774 2.182259 3.481473 4.386894 13 H 3.476905 3.693720 1.121335 2.180878 4.137215 14 H 2.184298 1.121403 3.693789 3.478396 2.520382 15 C 2.936533 2.500486 1.528706 2.486760 3.941886 16 H 3.942018 3.240873 2.176305 3.464516 4.874476 17 H 3.374452 3.282680 2.172702 2.755970 4.453684 18 C 2.487720 1.526576 2.501128 2.896166 3.465772 19 H 3.467136 2.177937 3.289628 3.935134 4.325841 20 H 2.714114 2.165233 3.234293 3.251923 3.747611 21 C 2.965382 2.531501 3.520473 3.545631 2.583754 22 C 3.458033 3.489786 2.539204 2.967003 3.373893 23 O 3.492332 3.491406 3.520192 3.552661 3.020772 24 O 3.616020 3.201966 4.665416 4.491785 2.994298 25 O 4.376098 4.625390 3.201261 3.583585 4.244927 6 7 8 9 10 6 H 0.000000 7 H 2.904968 0.000000 8 H 2.300464 1.807114 0.000000 9 C 3.472789 3.401626 3.947848 0.000000 10 H 4.329968 4.486210 4.889187 1.120316 0.000000 11 C 3.949285 2.788887 3.470507 1.542591 2.209990 12 H 4.931698 3.793705 4.325654 2.207973 2.349288 13 H 4.191355 2.490814 2.515021 3.486360 4.174097 14 H 2.498029 4.194963 4.137364 2.176520 2.509160 15 C 3.378299 3.465977 2.714271 2.891414 3.280740 16 H 4.456687 4.324329 3.745989 3.252744 3.320931 17 H 3.517623 3.760453 2.504902 3.929093 4.374727 18 C 2.761395 3.935722 3.252866 2.475087 2.727741 19 H 3.765548 4.921190 4.348883 2.745616 2.519354 20 H 2.509786 4.349248 3.282763 3.451106 3.754718 21 C 3.976443 3.572052 4.638466 1.510107 2.154916 22 C 4.561045 2.642147 4.006946 2.407023 3.172436 23 O 4.577369 3.185855 4.658528 2.398175 3.138591 24 O 4.456259 4.481591 5.535681 2.508742 2.886655 25 O 5.426778 2.975962 4.474808 3.618276 4.340520 11 12 13 14 15 11 C 0.000000 12 H 1.121321 0.000000 13 H 2.173978 2.494014 0.000000 14 H 3.487236 4.207629 4.815095 0.000000 15 C 2.468230 2.742556 2.189165 3.481262 0.000000 16 H 2.695243 2.487097 2.527859 4.144608 1.120405 17 H 3.447749 3.745172 2.500652 4.193799 1.119833 18 C 2.925227 3.369701 3.482669 2.186201 1.524688 19 H 3.364998 3.510501 4.199969 2.501119 2.184730 20 H 3.929789 4.446488 4.141059 2.518739 2.181459 21 C 2.407280 3.143323 4.371636 2.811875 4.267983 22 C 1.509806 2.144757 2.838558 4.334056 3.845406 23 O 2.398416 3.110838 4.071416 4.024780 4.665541 24 O 3.618394 4.304032 5.557432 3.055040 5.301181 25 O 2.509271 2.887055 3.080373 5.509322 4.632661 16 17 18 19 20 16 H 0.000000 17 H 1.805173 0.000000 18 C 2.182493 2.183602 0.000000 19 H 2.305396 2.906350 1.119798 0.000000 20 H 2.945598 2.302200 1.120592 1.806355 0.000000 21 C 4.696021 5.235093 3.845219 4.168219 4.680958 22 C 4.140150 4.693160 4.277004 4.789629 5.194606 23 O 5.062056 5.565023 4.664991 5.119918 5.526792 24 O 5.760515 6.240365 4.626171 4.861305 5.333916 25 O 4.867709 5.339664 5.307850 5.865742 6.183415 21 22 23 24 25 21 C 0.000000 22 C 2.278502 0.000000 23 O 1.395440 1.396243 0.000000 24 O 1.219645 3.395860 2.213839 0.000000 25 O 3.394945 1.219520 2.213327 4.407019 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930738 0.719229 1.465540 2 6 0 -1.028057 1.292611 0.052000 3 6 0 -1.075541 -1.278016 -0.030890 4 6 0 -1.006210 -0.801249 1.417544 5 1 0 0.035966 1.044606 1.933569 6 1 0 -1.760943 1.131278 2.092844 7 1 0 -0.112767 -1.254651 1.920513 8 1 0 -1.916939 -1.160137 1.961623 9 6 0 0.139597 0.781585 -0.792624 10 1 0 0.072453 1.201256 -1.829194 11 6 0 0.128176 -0.760820 -0.813709 12 1 0 0.098505 -1.147603 -1.865792 13 1 0 -1.089389 -2.398753 -0.064782 14 1 0 -1.000417 2.413090 0.088172 15 6 0 -2.335965 -0.708240 -0.681760 16 1 0 -2.383388 -1.032940 -1.753034 17 1 0 -3.238596 -1.124415 -0.165930 18 6 0 -2.327070 0.813729 -0.591176 19 1 0 -2.436401 1.267349 -1.609127 20 1 0 -3.189641 1.168933 0.029733 21 6 0 1.485347 1.131496 -0.203609 22 6 0 1.454357 -1.146795 -0.203971 23 8 0 2.207571 -0.017244 0.122032 24 8 0 2.045858 2.188834 0.031757 25 8 0 1.983845 -2.217739 0.040878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2690102 0.8644734 0.6536849 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.6668312818 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\am1semi_optfreq_endo_product4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.008550 0.001042 -0.007520 Ang= 1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.213707120140 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9956 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 0.000805105 0.000469404 -0.000757290 2 6 -0.000827820 -0.000781332 -0.000470236 3 6 -0.000474443 0.000548308 0.000998876 4 6 0.000484599 -0.000168575 0.000297755 5 1 0.000213818 0.000099626 0.000494673 6 1 0.000213770 0.000010045 0.000310408 7 1 0.000315810 -0.000171657 -0.000008614 8 1 -0.000356295 0.000031728 -0.000038354 9 6 0.000811862 -0.001631651 0.001591473 10 1 0.000803197 -0.000321251 -0.000042620 11 6 0.000616163 0.001631950 -0.000070783 12 1 0.000196866 0.000811535 0.000678428 13 1 -0.000107546 0.000180215 0.000130424 14 1 -0.000139036 -0.000161728 -0.000103390 15 6 0.000533017 -0.000363715 -0.000329943 16 1 -0.000152707 -0.000141846 0.000096917 17 1 -0.000097870 -0.000266962 -0.000191474 18 6 -0.000782470 0.000718010 0.000314765 19 1 -0.000170645 0.000241464 -0.000135184 20 1 0.000236680 0.000192672 0.000041328 21 6 0.000168923 -0.003227482 0.000108289 22 6 -0.002664727 0.001624114 -0.000310208 23 8 0.000072600 0.000282746 -0.002049012 24 8 0.001117880 -0.001543037 -0.000284039 25 8 -0.000816730 0.001937417 -0.000272190 ------------------------------------------------------------------- Cartesian Forces: Max 0.003227482 RMS 0.000827583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003604606 RMS 0.000613355 Search for a local minimum. Step number 10 out of a maximum of 150 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= -3.08D-04 DEPred=-3.41D-04 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 2.0182D+00 1.0657D+00 Trust test= 9.04D-01 RLast= 3.55D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00153 0.00474 0.00590 0.00699 0.01649 Eigenvalues --- 0.01955 0.02111 0.02765 0.02950 0.03053 Eigenvalues --- 0.03274 0.03865 0.04302 0.04447 0.04538 Eigenvalues --- 0.04582 0.04715 0.04730 0.04927 0.05059 Eigenvalues --- 0.05369 0.05553 0.05608 0.06238 0.07094 Eigenvalues --- 0.07492 0.07763 0.07827 0.07884 0.07920 Eigenvalues --- 0.08009 0.08284 0.08641 0.09033 0.09914 Eigenvalues --- 0.11415 0.12841 0.16225 0.18737 0.21469 Eigenvalues --- 0.22413 0.24567 0.24787 0.24996 0.26287 Eigenvalues --- 0.26500 0.26916 0.28156 0.28601 0.29079 Eigenvalues --- 0.29404 0.31058 0.35854 0.37053 0.37181 Eigenvalues --- 0.37192 0.37209 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37514 0.37582 Eigenvalues --- 0.40853 0.53649 0.80313 1.10810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.98485185D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90998 0.10722 -0.01720 Iteration 1 RMS(Cart)= 0.02569107 RMS(Int)= 0.00034894 Iteration 2 RMS(Cart)= 0.00041404 RMS(Int)= 0.00006454 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88846 -0.00119 -0.00024 -0.00643 -0.00667 2.88179 R2 2.87825 0.00016 -0.00022 0.00024 0.00002 2.87827 R3 2.12074 -0.00052 0.00010 -0.00216 -0.00206 2.11868 R4 2.11492 0.00016 0.00022 -0.00035 -0.00013 2.11479 R5 2.88946 -0.00018 -0.00011 -0.00115 -0.00126 2.88820 R6 2.11914 0.00009 0.00006 -0.00034 -0.00028 2.11886 R7 2.88481 0.00047 0.00002 0.00125 0.00126 2.88607 R8 2.88459 -0.00009 0.00002 -0.00061 -0.00059 2.88400 R9 2.88407 0.00061 0.00007 0.00215 0.00221 2.88627 R10 2.11902 0.00021 0.00004 0.00026 0.00030 2.11932 R11 2.88884 -0.00040 -0.00030 -0.00166 -0.00194 2.88690 R12 2.11851 -0.00020 0.00001 -0.00041 -0.00040 2.11811 R13 2.11637 0.00018 0.00023 -0.00108 -0.00085 2.11552 R14 2.11709 0.00077 0.00024 0.00083 0.00106 2.11815 R15 2.91508 0.00317 0.00138 0.00474 0.00606 2.92114 R16 2.85369 0.00187 0.00081 0.00031 0.00110 2.85479 R17 2.11899 0.00074 0.00042 -0.00001 0.00041 2.11940 R18 2.85312 0.00213 0.00087 0.00230 0.00317 2.85629 R19 2.11726 -0.00021 0.00010 -0.00122 -0.00112 2.11614 R20 2.11618 -0.00013 0.00010 -0.00045 -0.00035 2.11583 R21 2.88124 -0.00059 -0.00044 -0.00127 -0.00169 2.87955 R22 2.11611 -0.00017 0.00002 -0.00047 -0.00045 2.11566 R23 2.11761 -0.00015 0.00013 -0.00156 -0.00143 2.11618 R24 2.63700 0.00360 0.00066 0.00510 0.00579 2.64279 R25 2.30479 0.00172 0.00022 -0.00026 -0.00004 2.30475 R26 2.63852 0.00326 0.00060 0.00460 0.00525 2.64377 R27 2.30456 0.00191 0.00031 -0.00040 -0.00009 2.30447 A1 1.92003 0.00040 -0.00012 0.00393 0.00355 1.92358 A2 1.90897 -0.00027 -0.00049 -0.00127 -0.00172 1.90724 A3 1.91029 -0.00020 0.00041 -0.00565 -0.00513 1.90516 A4 1.92331 0.00021 -0.00001 0.00267 0.00275 1.92606 A5 1.92671 -0.00027 -0.00009 -0.00109 -0.00111 1.92560 A6 1.87390 0.00012 0.00030 0.00126 0.00151 1.87542 A7 1.91436 0.00025 -0.00084 0.00388 0.00299 1.91735 A8 1.92135 0.00009 0.00019 -0.00256 -0.00233 1.91902 A9 1.90301 -0.00051 0.00003 -0.00041 -0.00042 1.90258 A10 1.91021 -0.00026 -0.00002 0.00062 0.00063 1.91084 A11 1.88835 0.00012 0.00032 -0.00390 -0.00359 1.88476 A12 1.92624 0.00030 0.00031 0.00239 0.00274 1.92898 A13 1.92308 -0.00007 -0.00001 -0.00582 -0.00584 1.91724 A14 1.91921 0.00030 0.00021 0.00064 0.00088 1.92009 A15 1.90185 -0.00040 -0.00010 0.00007 -0.00007 1.90178 A16 1.91022 -0.00012 0.00011 0.00144 0.00158 1.91179 A17 1.88137 0.00025 -0.00034 0.00430 0.00390 1.88527 A18 1.92780 0.00004 0.00012 -0.00063 -0.00047 1.92733 A19 1.92191 0.00012 0.00025 -0.00015 -0.00019 1.92173 A20 1.92849 -0.00004 -0.00031 -0.00267 -0.00292 1.92556 A21 1.92292 -0.00011 -0.00009 0.00297 0.00298 1.92589 A22 1.91303 0.00004 0.00021 -0.00343 -0.00312 1.90992 A23 1.90071 -0.00002 -0.00021 0.00360 0.00344 1.90415 A24 1.87604 0.00001 0.00015 -0.00026 -0.00014 1.87589 A25 1.91785 0.00009 -0.00023 -0.00308 -0.00329 1.91456 A26 1.91354 -0.00033 -0.00015 0.00032 0.00005 1.91359 A27 1.96886 -0.00011 -0.00037 0.00382 0.00353 1.97240 A28 1.94063 0.00008 0.00039 0.00087 0.00131 1.94194 A29 1.90446 -0.00024 0.00044 -0.00322 -0.00278 1.90168 A30 1.81689 0.00052 -0.00004 0.00157 0.00149 1.81838 A31 1.91524 -0.00047 -0.00018 -0.00009 -0.00042 1.91482 A32 1.92143 -0.00015 -0.00029 -0.00065 -0.00091 1.92052 A33 1.98123 -0.00015 0.00020 -0.00576 -0.00545 1.97578 A34 1.93683 0.00028 0.00004 0.00270 0.00278 1.93961 A35 1.81686 0.00056 0.00025 0.00023 0.00047 1.81733 A36 1.89017 -0.00001 0.00001 0.00377 0.00374 1.89392 A37 1.91132 -0.00005 -0.00019 0.00174 0.00160 1.91291 A38 1.90704 -0.00011 0.00030 -0.00385 -0.00344 1.90360 A39 1.91978 0.00027 -0.00013 0.00286 0.00247 1.92226 A40 1.87403 0.00011 0.00021 0.00098 0.00115 1.87518 A41 1.92447 0.00005 -0.00005 0.00128 0.00133 1.92579 A42 1.92657 -0.00027 -0.00013 -0.00310 -0.00318 1.92339 A43 1.92105 0.00036 0.00037 0.00055 0.00063 1.92167 A44 1.91665 -0.00005 0.00023 -0.00217 -0.00183 1.91482 A45 1.89876 0.00001 -0.00042 0.00421 0.00385 1.90261 A46 1.92814 -0.00013 -0.00019 -0.00313 -0.00324 1.92490 A47 1.92287 -0.00027 -0.00023 0.00124 0.00109 1.92396 A48 1.87563 0.00006 0.00023 -0.00062 -0.00044 1.87519 A49 1.94068 -0.00101 -0.00051 -0.00134 -0.00205 1.93863 A50 2.32636 -0.00040 0.00001 -0.00236 -0.00237 2.32399 A51 2.01614 0.00141 0.00058 0.00365 0.00421 2.02035 A52 1.94049 -0.00107 -0.00073 -0.00138 -0.00220 1.93828 A53 2.32809 -0.00049 0.00014 -0.00307 -0.00292 2.32517 A54 2.01455 0.00156 0.00059 0.00428 0.00488 2.01943 A55 1.90952 0.00100 0.00094 0.00119 0.00205 1.91157 D1 -1.06524 -0.00033 -0.00368 0.03012 0.02647 -1.03877 D2 3.11509 -0.00023 -0.00324 0.02850 0.02526 3.14035 D3 0.99965 -0.00034 -0.00376 0.02742 0.02361 1.02325 D4 1.04957 0.00000 -0.00408 0.03509 0.03101 1.08058 D5 -1.05329 0.00010 -0.00364 0.03347 0.02980 -1.02349 D6 3.11445 0.00000 -0.00416 0.03238 0.02815 -3.14059 D7 3.09809 -0.00013 -0.00376 0.03260 0.02889 3.12698 D8 0.99523 -0.00003 -0.00332 0.03098 0.02768 1.02291 D9 -1.12021 -0.00013 -0.00384 0.02990 0.02603 -1.09419 D10 0.05575 -0.00007 0.00518 -0.04758 -0.04245 0.01331 D11 2.17160 0.00003 0.00540 -0.05373 -0.04837 2.12323 D12 -2.04112 -0.00006 0.00534 -0.05384 -0.04851 -2.08963 D13 -2.05044 -0.00013 0.00588 -0.05024 -0.04437 -2.09480 D14 0.06541 -0.00003 0.00610 -0.05638 -0.05029 0.01512 D15 2.13587 -0.00011 0.00603 -0.05650 -0.05043 2.08544 D16 2.16578 -0.00023 0.00556 -0.05277 -0.04726 2.11852 D17 -2.00156 -0.00013 0.00578 -0.05892 -0.05318 -2.05474 D18 0.06890 -0.00021 0.00572 -0.05904 -0.05332 0.01558 D19 -3.13999 -0.00007 -0.00103 0.01296 0.01187 -3.12812 D20 1.00530 -0.00002 -0.00127 0.01368 0.01235 1.01765 D21 -1.01070 -0.00039 -0.00090 0.00924 0.00835 -1.00235 D22 -1.03039 0.00003 -0.00134 0.01263 0.01126 -1.01912 D23 3.11491 0.00009 -0.00157 0.01334 0.01174 3.12665 D24 1.09890 -0.00028 -0.00120 0.00891 0.00774 1.10665 D25 1.06924 0.00032 -0.00078 0.01354 0.01280 1.08204 D26 -1.06864 0.00037 -0.00102 0.01425 0.01328 -1.05537 D27 -3.08465 0.00000 -0.00064 0.00982 0.00928 -3.07537 D28 -1.06392 0.00015 -0.00239 0.02865 0.02631 -1.03760 D29 3.09285 0.00011 -0.00254 0.03362 0.03114 3.12399 D30 1.04451 0.00005 -0.00270 0.03316 0.03048 1.07499 D31 1.01722 0.00024 -0.00319 0.03082 0.02758 1.04481 D32 -1.10920 0.00019 -0.00335 0.03579 0.03241 -1.07679 D33 3.12565 0.00014 -0.00351 0.03532 0.03174 -3.12579 D34 3.10681 0.00018 -0.00283 0.03059 0.02776 3.13457 D35 0.98038 0.00013 -0.00299 0.03555 0.03258 1.01297 D36 -1.06795 0.00008 -0.00315 0.03509 0.03192 -1.03603 D37 0.99499 0.00022 -0.00325 0.03158 0.02825 1.02324 D38 -1.13006 0.00017 -0.00316 0.03724 0.03403 -1.09604 D39 3.10523 0.00014 -0.00334 0.03742 0.03399 3.13922 D40 3.10205 0.00022 -0.00299 0.03005 0.02704 3.12909 D41 0.97700 0.00016 -0.00290 0.03570 0.03281 1.00981 D42 -1.07089 0.00014 -0.00308 0.03589 0.03278 -1.03811 D43 -1.06583 0.00020 -0.00277 0.02972 0.02696 -1.03886 D44 3.09231 0.00015 -0.00269 0.03537 0.03274 3.12505 D45 1.04442 0.00013 -0.00287 0.03555 0.03270 1.07712 D46 -1.04670 0.00023 -0.00129 0.01375 0.01250 -1.03419 D47 3.09989 0.00030 -0.00103 0.01086 0.00989 3.10978 D48 0.97785 0.00053 -0.00097 0.01046 0.00950 0.98735 D49 3.12404 -0.00001 -0.00161 0.01573 0.01410 3.13814 D50 0.98744 0.00005 -0.00136 0.01283 0.01148 0.99893 D51 -1.13460 0.00028 -0.00129 0.01244 0.01109 -1.12351 D52 1.02669 -0.00014 -0.00161 0.01309 0.01142 1.03810 D53 -1.10991 -0.00008 -0.00136 0.01020 0.00880 -1.10110 D54 3.05123 0.00015 -0.00130 0.00981 0.00841 3.05964 D55 3.11838 -0.00011 -0.00360 0.03080 0.02714 -3.13767 D56 -1.11665 -0.00008 -0.00328 0.03076 0.02744 -1.08920 D57 1.00080 -0.00031 -0.00333 0.02628 0.02287 1.02367 D58 1.03148 0.00006 -0.00333 0.03525 0.03192 1.06340 D59 3.07964 0.00010 -0.00302 0.03521 0.03223 3.11187 D60 -1.08610 -0.00014 -0.00306 0.03072 0.02766 -1.05844 D61 -1.05475 0.00003 -0.00333 0.03124 0.02789 -1.02686 D62 0.99341 0.00006 -0.00301 0.03120 0.02820 1.02161 D63 3.11086 -0.00017 -0.00306 0.02672 0.02363 3.13448 D64 0.03856 0.00004 0.00296 -0.02791 -0.02495 0.01361 D65 2.16598 -0.00028 0.00250 -0.02700 -0.02453 2.14146 D66 -2.08750 0.00015 0.00267 -0.02119 -0.01857 -2.10607 D67 -2.08572 0.00009 0.00310 -0.02483 -0.02170 -2.10743 D68 0.04170 -0.00023 0.00265 -0.02392 -0.02128 0.02042 D69 2.07140 0.00020 0.00281 -0.01811 -0.01532 2.05607 D70 2.14919 0.00005 0.00242 -0.02236 -0.01991 2.12928 D71 -2.00658 -0.00028 0.00196 -0.02145 -0.01949 -2.02607 D72 0.02312 0.00015 0.00213 -0.01564 -0.01353 0.00959 D73 2.05663 0.00005 -0.00189 0.03150 0.02950 2.08613 D74 -1.08853 -0.00026 -0.00114 0.00997 0.00877 -1.07976 D75 -2.08974 -0.00007 -0.00213 0.02784 0.02569 -2.06405 D76 1.04829 -0.00039 -0.00138 0.00632 0.00495 1.05324 D77 -0.01656 0.00018 -0.00149 0.02816 0.02667 0.01011 D78 3.12146 -0.00013 -0.00074 0.00663 0.00593 3.12740 D79 -2.10550 -0.00010 -0.00224 0.00224 0.00008 -2.10542 D80 1.04882 0.00021 -0.00507 0.02082 0.01581 1.06463 D81 -0.02378 -0.00039 -0.00219 -0.00079 -0.00301 -0.02680 D82 3.13054 -0.00009 -0.00502 0.01779 0.01272 -3.13993 D83 2.03828 0.00021 -0.00201 0.00418 0.00218 2.04045 D84 -1.09059 0.00052 -0.00484 0.02276 0.01791 -1.07268 D85 0.05373 0.00002 0.00480 -0.04642 -0.04166 0.01207 D86 2.17332 0.00012 0.00521 -0.05083 -0.04566 2.12766 D87 -2.04015 -0.00005 0.00523 -0.05277 -0.04753 -2.08768 D88 -2.05596 -0.00012 0.00515 -0.05127 -0.04612 -2.10209 D89 0.06362 -0.00003 0.00557 -0.05568 -0.05012 0.01350 D90 2.13334 -0.00020 0.00559 -0.05762 -0.05199 2.08135 D91 2.15946 -0.00011 0.00501 -0.05135 -0.04639 2.11307 D92 -2.00414 -0.00002 0.00542 -0.05576 -0.05039 -2.05453 D93 0.06558 -0.00019 0.00544 -0.05770 -0.05226 0.01332 D94 0.00208 -0.00044 0.00015 -0.02983 -0.02973 -0.02765 D95 -3.13663 -0.00019 -0.00045 -0.01245 -0.01292 3.13363 D96 0.01420 0.00053 0.00134 0.01879 0.02018 0.03439 D97 -3.13763 0.00027 0.00362 0.00379 0.00741 -3.13022 Item Value Threshold Converged? Maximum Force 0.003605 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.101155 0.001800 NO RMS Displacement 0.025679 0.001200 NO Predicted change in Energy=-1.500910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685399 -0.091823 -0.046132 2 6 0 0.830582 0.048740 0.041074 3 6 0 -0.277314 2.372894 0.030209 4 6 0 -1.342459 1.282271 -0.041371 5 1 0 -0.952281 -0.648468 -0.982037 6 1 0 -1.048371 -0.699338 0.820792 7 1 0 -1.958185 1.422633 -0.967381 8 1 0 -2.028899 1.382419 0.837274 9 6 0 1.346049 0.859053 -1.147875 10 1 0 2.461763 0.948742 -1.088658 11 6 0 0.671665 2.249933 -1.160218 12 1 0 1.435939 3.070142 -1.128728 13 1 0 -0.762146 3.384126 0.020465 14 1 0 1.309596 -0.965040 0.038557 15 6 0 0.539896 2.185667 1.307282 16 1 0 1.322816 2.983625 1.372668 17 1 0 -0.134186 2.303515 2.193476 18 6 0 1.187292 0.806280 1.318321 19 1 0 2.299651 0.900179 1.403484 20 1 0 0.831408 0.218467 2.202545 21 6 0 0.972338 0.254579 -2.480967 22 6 0 -0.036443 2.304715 -2.494448 23 8 0 0.189998 1.137634 -3.231946 24 8 0 1.232321 -0.809893 -3.016495 25 8 0 -0.721482 3.151964 -3.042172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524979 0.000000 3 C 2.499438 2.574732 0.000000 4 C 1.523117 2.500101 1.526145 0.000000 5 H 1.121158 2.170588 3.257123 2.182852 0.000000 6 H 1.119098 2.167497 3.264684 2.180960 1.806104 7 H 2.182260 3.268300 2.173363 1.120855 2.302502 8 H 2.181465 3.254116 2.168051 1.119485 2.931468 9 C 2.498957 1.528369 2.512947 2.937948 2.753623 10 H 3.474805 2.178773 3.283689 3.959818 3.770696 11 C 2.926882 2.512690 1.527350 2.498977 3.327113 12 H 3.958550 3.296023 2.182779 3.478265 4.421897 13 H 3.477435 3.696216 1.121494 2.181372 4.159685 14 H 2.179377 1.121254 3.695965 3.477095 2.501582 15 C 2.918911 2.500848 1.527679 2.485609 3.936990 16 H 3.937551 3.260213 2.176145 3.463785 4.890072 17 H 3.325256 3.263069 2.169107 2.738139 4.412184 18 C 2.485014 1.527243 2.501716 2.911180 3.462038 19 H 3.463522 2.176988 3.270401 3.936822 4.320195 20 H 2.730116 2.168125 3.254208 3.300384 3.751624 21 C 2.965891 2.534395 3.514953 3.516542 2.601239 22 C 3.486946 3.502860 2.537037 2.961192 3.442011 23 O 3.525237 3.508376 3.519361 3.542474 3.091448 24 O 3.607815 3.201152 4.657417 4.456232 2.989576 25 O 4.415848 4.641693 3.200588 3.589732 4.329054 6 7 8 9 10 6 H 0.000000 7 H 2.920288 0.000000 8 H 2.301178 1.806488 0.000000 9 C 3.469507 3.356808 3.950317 0.000000 10 H 4.322408 4.446934 4.905440 1.120879 0.000000 11 C 3.947293 2.763643 3.469237 1.545799 2.214197 12 H 4.917459 3.776294 4.326508 2.212999 2.356748 13 H 4.170986 2.500761 2.505727 3.490774 4.189850 14 H 2.498499 4.170286 4.158613 2.176296 2.502132 15 C 3.329041 3.463629 2.732183 2.904752 3.311206 16 H 4.414897 4.321747 3.752933 3.296587 3.390586 17 H 3.425948 3.754191 2.505522 3.929655 4.398495 18 C 2.740914 3.936794 3.302609 2.471864 2.727291 19 H 3.755961 4.901339 4.391982 2.724056 2.497881 20 H 2.507026 4.390931 3.376405 3.449713 3.744780 21 C 3.986832 3.499036 4.614128 1.510690 2.153782 22 C 4.586845 2.608274 3.990098 2.411324 3.171111 23 O 4.618734 3.134353 4.641334 2.399461 3.128943 24 O 4.465260 4.400269 5.503937 2.507998 2.884594 25 O 5.464602 2.970653 4.459903 3.622222 4.336296 11 12 13 14 15 11 C 0.000000 12 H 1.121539 0.000000 13 H 2.176287 2.500162 0.000000 14 H 3.489996 4.202525 4.817436 0.000000 15 C 2.471852 2.742140 2.188040 3.482679 0.000000 16 H 2.716213 2.505447 2.517126 4.167972 1.119811 17 H 3.449570 3.753671 2.506797 4.172725 1.119649 18 C 2.914303 3.342894 3.482819 2.188683 1.523794 19 H 3.323363 3.444827 4.178198 2.514415 2.181392 20 H 3.931991 4.426612 4.162006 2.512409 2.180906 21 C 2.411684 3.157669 4.365738 2.819435 4.273984 22 C 1.511485 2.149181 2.831353 4.349624 3.847011 23 O 2.400265 3.116165 4.065894 4.046100 4.671766 24 O 3.622517 4.319699 5.548948 3.059964 5.305457 25 O 2.509237 2.884862 3.071694 5.528643 4.630611 16 17 18 19 20 16 H 0.000000 17 H 1.805306 0.000000 18 C 2.182235 2.180346 0.000000 19 H 2.301283 2.918390 1.119559 0.000000 20 H 2.928529 2.297799 1.119835 1.805261 0.000000 21 C 4.735086 5.222351 3.845149 4.155421 4.685771 22 C 4.154888 4.688943 4.275516 4.756462 5.212230 23 O 5.088559 5.558739 4.670045 5.098454 5.548871 24 O 5.802044 6.221290 4.626518 4.857958 5.334476 25 O 4.868091 5.336366 5.306557 5.827662 6.206766 21 22 23 24 25 21 C 0.000000 22 C 2.284924 0.000000 23 O 1.398503 1.399021 0.000000 24 O 1.219623 3.403392 2.219395 0.000000 25 O 3.402766 1.219472 2.219085 4.417501 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958642 0.744616 1.449364 2 6 0 -1.044002 1.289580 0.027643 3 6 0 -1.061618 -1.284873 -0.005890 4 6 0 -0.980246 -0.778241 1.431406 5 1 0 -0.017175 1.115612 1.932062 6 1 0 -1.819533 1.138642 2.046012 7 1 0 -0.057251 -1.186504 1.918968 8 1 0 -1.861498 -1.161796 2.005451 9 6 0 0.136969 0.777511 -0.796375 10 1 0 0.079263 1.190875 -1.836649 11 6 0 0.132241 -0.768249 -0.806262 12 1 0 0.093302 -1.165765 -1.854267 13 1 0 -1.064274 -2.406298 -0.017992 14 1 0 -1.029072 2.410584 0.046054 15 6 0 -2.334677 -0.741646 -0.652443 16 1 0 -2.407219 -1.110589 -1.707240 17 1 0 -3.223647 -1.135530 -0.097286 18 6 0 -2.328834 0.781861 -0.623432 19 1 0 -2.412538 1.190252 -1.662481 20 1 0 -3.207229 1.161540 -0.041799 21 6 0 1.475892 1.139808 -0.197869 22 6 0 1.464178 -1.145086 -0.199199 23 8 0 2.215188 -0.006323 0.111383 24 8 0 2.023873 2.203588 0.037861 25 8 0 2.000852 -2.213853 0.039195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2665112 0.8645509 0.6524871 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.5041400371 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\am1semi_optfreq_endo_product4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.005860 0.000123 -0.004031 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.213850190456 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9956 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 -0.000890520 0.000164285 -0.000242543 2 6 0.000754087 0.000253723 0.000009298 3 6 0.000078937 0.000132064 0.000210210 4 6 0.000234639 -0.000372043 -0.000015742 5 1 -0.000375905 -0.000031104 -0.000090818 6 1 -0.000312209 -0.000254198 0.000386444 7 1 -0.000191449 -0.000068213 -0.000145488 8 1 -0.000241693 -0.000091383 0.000163509 9 6 -0.000395341 -0.000070994 0.001080278 10 1 0.000477870 0.000044505 -0.000304775 11 6 0.000168163 -0.000102771 -0.000162582 12 1 0.000009446 0.000230950 0.000360191 13 1 0.000014957 0.000063898 -0.000043435 14 1 0.000277265 -0.000159054 0.000078790 15 6 0.000158133 -0.000124964 -0.000182399 16 1 0.000101580 0.000022017 0.000038502 17 1 -0.000198245 0.000074892 0.000173057 18 6 -0.000045286 0.000353828 -0.000014831 19 1 0.000226090 -0.000023761 -0.000015669 20 1 -0.000044266 -0.000098733 0.000154047 21 6 0.000339315 0.000738150 -0.000787204 22 6 0.001057319 -0.000512102 -0.000637551 23 8 -0.000373050 0.000010874 0.000697220 24 8 -0.000074677 -0.000718571 -0.000360756 25 8 -0.000755160 0.000538704 -0.000347752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080278 RMS 0.000367099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001362199 RMS 0.000202966 Search for a local minimum. Step number 11 out of a maximum of 150 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 8 10 11 DE= -1.43D-04 DEPred=-1.50D-04 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 2.0182D+00 8.7096D-01 Trust test= 9.53D-01 RLast= 2.90D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00128 0.00485 0.00589 0.00713 0.01665 Eigenvalues --- 0.01948 0.02110 0.02801 0.03050 0.03199 Eigenvalues --- 0.03296 0.03853 0.04296 0.04421 0.04544 Eigenvalues --- 0.04582 0.04720 0.04756 0.04922 0.05066 Eigenvalues --- 0.05367 0.05456 0.05593 0.06245 0.07120 Eigenvalues --- 0.07471 0.07791 0.07848 0.07895 0.07927 Eigenvalues --- 0.08015 0.08393 0.08634 0.09044 0.09911 Eigenvalues --- 0.11418 0.12841 0.16217 0.18758 0.21599 Eigenvalues --- 0.22518 0.24617 0.24772 0.24986 0.26250 Eigenvalues --- 0.26497 0.27389 0.28201 0.28633 0.29276 Eigenvalues --- 0.29609 0.30899 0.35848 0.37049 0.37146 Eigenvalues --- 0.37188 0.37204 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37287 0.37464 0.37542 Eigenvalues --- 0.45156 0.52384 0.80317 1.08179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.27520886D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96279 0.04357 -0.00781 0.00146 Iteration 1 RMS(Cart)= 0.00830631 RMS(Int)= 0.00002940 Iteration 2 RMS(Cart)= 0.00003851 RMS(Int)= 0.00000623 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88179 0.00136 0.00027 0.00260 0.00287 2.88466 R2 2.87827 -0.00025 0.00002 -0.00098 -0.00096 2.87731 R3 2.11868 0.00018 0.00007 0.00019 0.00026 2.11894 R4 2.11479 0.00054 -0.00001 0.00125 0.00124 2.11602 R5 2.88820 0.00029 0.00005 -0.00043 -0.00038 2.88782 R6 2.11886 0.00026 0.00001 0.00063 0.00064 2.11950 R7 2.88607 0.00018 -0.00005 0.00087 0.00082 2.88689 R8 2.88400 0.00056 0.00002 0.00109 0.00111 2.88511 R9 2.88627 0.00032 -0.00009 0.00087 0.00078 2.88705 R10 2.11932 0.00005 -0.00001 0.00026 0.00025 2.11957 R11 2.88690 0.00008 0.00009 -0.00020 -0.00011 2.88679 R12 2.11811 0.00022 0.00001 0.00052 0.00054 2.11864 R13 2.11552 0.00027 0.00002 0.00062 0.00063 2.11615 R14 2.11815 0.00046 -0.00006 0.00126 0.00121 2.11936 R15 2.92114 0.00020 -0.00032 0.00065 0.00031 2.92145 R16 2.85479 0.00077 -0.00010 0.00191 0.00182 2.85661 R17 2.11940 0.00019 -0.00005 0.00046 0.00041 2.11981 R18 2.85629 0.00050 -0.00018 0.00106 0.00087 2.85717 R19 2.11614 0.00009 0.00004 0.00014 0.00017 2.11631 R20 2.11583 0.00026 0.00001 0.00060 0.00060 2.11643 R21 2.87955 -0.00007 0.00009 -0.00068 -0.00058 2.87898 R22 2.11566 0.00022 0.00002 0.00056 0.00057 2.11624 R23 2.11618 0.00019 0.00004 0.00036 0.00040 2.11659 R24 2.64279 -0.00018 -0.00026 -0.00022 -0.00048 2.64231 R25 2.30475 0.00077 -0.00001 0.00051 0.00050 2.30525 R26 2.64377 -0.00038 -0.00024 -0.00100 -0.00123 2.64254 R27 2.30447 0.00095 -0.00002 0.00068 0.00067 2.30513 A1 1.92358 -0.00022 -0.00012 -0.00066 -0.00080 1.92279 A2 1.90724 0.00028 0.00010 0.00229 0.00239 1.90964 A3 1.90516 0.00015 0.00016 0.00021 0.00037 1.90553 A4 1.92606 -0.00012 -0.00010 -0.00110 -0.00120 1.92485 A5 1.92560 0.00000 0.00005 -0.00038 -0.00032 1.92528 A6 1.87542 -0.00008 -0.00008 -0.00030 -0.00039 1.87503 A7 1.91735 0.00018 -0.00005 0.00082 0.00077 1.91812 A8 1.91902 0.00004 0.00007 0.00095 0.00102 1.92004 A9 1.90258 -0.00006 0.00001 -0.00003 -0.00002 1.90256 A10 1.91084 -0.00004 -0.00002 -0.00028 -0.00030 1.91054 A11 1.88476 -0.00011 0.00011 -0.00083 -0.00073 1.88403 A12 1.92898 0.00000 -0.00012 -0.00065 -0.00077 1.92821 A13 1.91724 0.00022 0.00022 0.00118 0.00139 1.91863 A14 1.92009 -0.00005 -0.00005 0.00012 0.00008 1.92017 A15 1.90178 -0.00001 0.00001 -0.00012 -0.00011 1.90167 A16 1.91179 -0.00006 -0.00007 -0.00054 -0.00060 1.91119 A17 1.88527 -0.00013 -0.00012 -0.00063 -0.00076 1.88451 A18 1.92733 0.00003 0.00001 -0.00001 0.00001 1.92734 A19 1.92173 0.00015 -0.00001 0.00062 0.00060 1.92232 A20 1.92556 -0.00011 0.00013 -0.00085 -0.00072 1.92485 A21 1.92589 -0.00009 -0.00010 -0.00045 -0.00055 1.92534 A22 1.90992 0.00006 0.00010 0.00033 0.00044 1.91035 A23 1.90415 0.00001 -0.00011 0.00119 0.00108 1.90523 A24 1.87589 -0.00001 -0.00001 -0.00085 -0.00086 1.87504 A25 1.91456 0.00003 0.00014 0.00123 0.00137 1.91593 A26 1.91359 -0.00004 0.00001 0.00028 0.00027 1.91386 A27 1.97240 0.00023 -0.00011 0.00183 0.00175 1.97414 A28 1.94194 0.00003 -0.00008 0.00007 0.00000 1.94194 A29 1.90168 -0.00012 0.00007 -0.00288 -0.00281 1.89886 A30 1.81838 -0.00014 -0.00005 -0.00064 -0.00070 1.81768 A31 1.91482 -0.00004 0.00003 -0.00049 -0.00048 1.91434 A32 1.92052 -0.00018 0.00005 -0.00285 -0.00280 1.91773 A33 1.97578 0.00013 0.00019 -0.00093 -0.00072 1.97506 A34 1.93961 0.00012 -0.00011 0.00150 0.00140 1.94101 A35 1.81733 -0.00004 -0.00003 0.00035 0.00031 1.81764 A36 1.89392 0.00003 -0.00014 0.00270 0.00256 1.89648 A37 1.91291 0.00002 -0.00005 0.00083 0.00079 1.91370 A38 1.90360 -0.00006 0.00011 -0.00080 -0.00069 1.90292 A39 1.92226 0.00007 -0.00008 -0.00010 -0.00021 1.92205 A40 1.87518 0.00001 -0.00006 0.00004 -0.00003 1.87515 A41 1.92579 -0.00007 -0.00005 -0.00043 -0.00047 1.92533 A42 1.92339 0.00003 0.00013 0.00047 0.00061 1.92399 A43 1.92167 0.00000 -0.00005 0.00034 0.00028 1.92195 A44 1.91482 -0.00003 0.00005 -0.00065 -0.00060 1.91423 A45 1.90261 0.00000 -0.00011 0.00056 0.00046 1.90307 A46 1.92490 0.00004 0.00013 -0.00001 0.00013 1.92504 A47 1.92396 -0.00001 -0.00002 0.00002 0.00000 1.92396 A48 1.87519 0.00000 0.00000 -0.00028 -0.00028 1.87491 A49 1.93863 -0.00011 0.00011 -0.00021 -0.00010 1.93853 A50 2.32399 0.00021 0.00009 0.00059 0.00067 2.32466 A51 2.02035 -0.00010 -0.00020 -0.00028 -0.00047 2.01988 A52 1.93828 0.00000 0.00013 -0.00016 -0.00005 1.93823 A53 2.32517 0.00005 0.00010 -0.00001 0.00009 2.32526 A54 2.01943 -0.00004 -0.00022 0.00028 0.00007 2.01950 A55 1.91157 0.00030 -0.00014 0.00094 0.00079 1.91236 D1 -1.03877 0.00008 -0.00072 0.00662 0.00590 -1.03286 D2 3.14035 -0.00001 -0.00071 0.00584 0.00514 -3.13770 D3 1.02325 0.00001 -0.00061 0.00607 0.00546 1.02871 D4 1.08058 -0.00003 -0.00086 0.00631 0.00545 1.08603 D5 -1.02349 -0.00012 -0.00085 0.00553 0.00468 -1.01880 D6 -3.14059 -0.00010 -0.00075 0.00576 0.00501 -3.13558 D7 3.12698 0.00012 -0.00081 0.00737 0.00657 3.13355 D8 1.02291 0.00003 -0.00079 0.00659 0.00580 1.02871 D9 -1.09419 0.00005 -0.00069 0.00682 0.00612 -1.08806 D10 0.01331 -0.00002 0.00121 -0.01086 -0.00965 0.00366 D11 2.12323 0.00008 0.00141 -0.01059 -0.00918 2.11405 D12 -2.08963 -0.00007 0.00142 -0.01245 -0.01103 -2.10066 D13 -2.09480 -0.00014 0.00123 -0.01257 -0.01134 -2.10614 D14 0.01512 -0.00005 0.00144 -0.01230 -0.01087 0.00425 D15 2.08544 -0.00019 0.00145 -0.01417 -0.01272 2.07272 D16 2.11852 0.00003 0.00136 -0.01127 -0.00991 2.10861 D17 -2.05474 0.00012 0.00157 -0.01100 -0.00944 -2.06418 D18 0.01558 -0.00002 0.00158 -0.01287 -0.01129 0.00429 D19 -3.12812 -0.00004 -0.00037 0.00780 0.00743 -3.12070 D20 1.01765 -0.00008 -0.00037 0.00673 0.00636 1.02401 D21 -1.00235 -0.00002 -0.00024 0.00624 0.00600 -0.99635 D22 -1.01912 0.00009 -0.00032 0.00931 0.00899 -1.01014 D23 3.12665 0.00005 -0.00032 0.00824 0.00792 3.13457 D24 1.10665 0.00011 -0.00020 0.00775 0.00756 1.11420 D25 1.08204 0.00000 -0.00042 0.00786 0.00744 1.08948 D26 -1.05537 -0.00004 -0.00042 0.00678 0.00637 -1.04900 D27 -3.07537 0.00002 -0.00030 0.00630 0.00601 -3.06936 D28 -1.03760 -0.00001 -0.00081 0.00690 0.00609 -1.03151 D29 3.12399 -0.00005 -0.00098 0.00711 0.00614 3.13012 D30 1.07499 -0.00003 -0.00094 0.00750 0.00656 1.08154 D31 1.04481 0.00010 -0.00080 0.00739 0.00659 1.05139 D32 -1.07679 0.00007 -0.00097 0.00760 0.00663 -1.07016 D33 -3.12579 0.00009 -0.00093 0.00799 0.00705 -3.11874 D34 3.13457 -0.00002 -0.00083 0.00615 0.00532 3.13989 D35 1.01297 -0.00006 -0.00100 0.00636 0.00536 1.01833 D36 -1.03603 -0.00004 -0.00096 0.00675 0.00578 -1.03025 D37 1.02324 -0.00004 -0.00082 0.00585 0.00503 1.02827 D38 -1.09604 -0.00003 -0.00104 0.00630 0.00525 -1.09078 D39 3.13922 -0.00005 -0.00103 0.00645 0.00541 -3.13855 D40 3.12909 -0.00001 -0.00079 0.00601 0.00522 3.13431 D41 1.00981 0.00000 -0.00101 0.00646 0.00545 1.01526 D42 -1.03811 -0.00002 -0.00100 0.00661 0.00561 -1.03251 D43 -1.03886 -0.00001 -0.00081 0.00600 0.00520 -1.03366 D44 3.12505 0.00000 -0.00103 0.00645 0.00543 3.13047 D45 1.07712 -0.00002 -0.00101 0.00660 0.00559 1.08271 D46 -1.03419 0.00002 -0.00037 0.00759 0.00722 -1.02697 D47 3.10978 0.00002 -0.00029 0.00791 0.00763 3.11741 D48 0.98735 0.00002 -0.00028 0.00715 0.00686 0.99421 D49 3.13814 -0.00002 -0.00041 0.00704 0.00663 -3.13842 D50 0.99893 -0.00002 -0.00033 0.00736 0.00703 1.00596 D51 -1.12351 -0.00002 -0.00032 0.00659 0.00627 -1.11724 D52 1.03810 0.00006 -0.00031 0.00774 0.00743 1.04553 D53 -1.10110 0.00006 -0.00023 0.00806 0.00783 -1.09327 D54 3.05964 0.00006 -0.00022 0.00730 0.00707 3.06671 D55 -3.13767 0.00006 -0.00075 0.00706 0.00631 -3.13136 D56 -1.08920 0.00005 -0.00079 0.00712 0.00633 -1.08287 D57 1.02367 0.00009 -0.00061 0.00712 0.00651 1.03019 D58 1.06340 -0.00012 -0.00095 0.00608 0.00514 1.06854 D59 3.11187 -0.00014 -0.00099 0.00614 0.00516 3.11703 D60 -1.05844 -0.00010 -0.00081 0.00614 0.00534 -1.05310 D61 -1.02686 0.00002 -0.00080 0.00713 0.00633 -1.02053 D62 1.02161 0.00000 -0.00083 0.00719 0.00635 1.02796 D63 3.13448 0.00004 -0.00066 0.00719 0.00653 3.14102 D64 0.01361 -0.00002 0.00071 -0.01167 -0.01095 0.00266 D65 2.14146 -0.00019 0.00073 -0.01460 -0.01387 2.12758 D66 -2.10607 -0.00012 0.00050 -0.01053 -0.01003 -2.11610 D67 -2.10743 -0.00006 0.00058 -0.01345 -0.01286 -2.12029 D68 0.02042 -0.00023 0.00060 -0.01638 -0.01578 0.00463 D69 2.05607 -0.00016 0.00036 -0.01231 -0.01194 2.04413 D70 2.12928 0.00015 0.00056 -0.00973 -0.00916 2.12012 D71 -2.02607 -0.00002 0.00058 -0.01266 -0.01208 -2.03814 D72 0.00959 0.00005 0.00035 -0.00859 -0.00824 0.00135 D73 2.08613 -0.00018 -0.00096 0.00532 0.00435 2.09048 D74 -1.07976 0.00008 -0.00027 0.01098 0.01070 -1.06907 D75 -2.06405 -0.00007 -0.00080 0.00605 0.00525 -2.05880 D76 1.05324 0.00018 -0.00011 0.01171 0.01160 1.06484 D77 0.01011 -0.00016 -0.00088 0.00442 0.00354 0.01365 D78 3.12740 0.00009 -0.00019 0.01008 0.00990 3.13729 D79 -2.10542 0.00009 0.00016 0.01138 0.01155 -2.09387 D80 1.06463 -0.00018 -0.00024 0.00635 0.00613 1.07076 D81 -0.02680 0.00008 0.00027 0.01052 0.01079 -0.01601 D82 -3.13993 -0.00018 -0.00012 0.00550 0.00537 -3.13456 D83 2.04045 0.00021 0.00007 0.01369 0.01376 2.05422 D84 -1.07268 -0.00005 -0.00033 0.00867 0.00834 -1.06434 D85 0.01207 0.00000 0.00121 -0.01160 -0.01039 0.00169 D86 2.12766 -0.00001 0.00133 -0.01219 -0.01086 2.11679 D87 -2.08768 0.00001 0.00140 -0.01253 -0.01113 -2.09881 D88 -2.10209 -0.00003 0.00135 -0.01228 -0.01093 -2.11302 D89 0.01350 -0.00003 0.00147 -0.01288 -0.01141 0.00209 D90 2.08135 -0.00002 0.00154 -0.01322 -0.01168 2.06967 D91 2.11307 -0.00002 0.00137 -0.01235 -0.01099 2.10209 D92 -2.05453 -0.00002 0.00149 -0.01295 -0.01146 -2.06599 D93 0.01332 -0.00001 0.00156 -0.01329 -0.01173 0.00159 D94 -0.02765 0.00021 0.00109 0.00210 0.00319 -0.02446 D95 3.13363 0.00000 0.00053 -0.00250 -0.00197 3.13166 D96 0.03439 -0.00018 -0.00085 -0.00813 -0.00898 0.02541 D97 -3.13022 0.00003 -0.00053 -0.00407 -0.00459 -3.13481 Item Value Threshold Converged? Maximum Force 0.001362 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.043206 0.001800 NO RMS Displacement 0.008308 0.001200 NO Predicted change in Energy=-1.876414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684631 -0.095145 -0.040855 2 6 0 0.832827 0.048392 0.042257 3 6 0 -0.278575 2.370708 0.028537 4 6 0 -1.342318 1.278085 -0.045886 5 1 0 -0.955242 -0.659209 -0.971394 6 1 0 -1.045693 -0.695820 0.832452 7 1 0 -1.952260 1.413531 -0.976787 8 1 0 -2.035832 1.380186 0.827388 9 6 0 1.344893 0.856686 -1.149273 10 1 0 2.461956 0.942262 -1.097800 11 6 0 0.675629 2.250245 -1.158491 12 1 0 1.441645 3.068661 -1.116674 13 1 0 -0.764835 3.381384 0.017038 14 1 0 1.314739 -0.964393 0.041689 15 6 0 0.534969 2.184958 1.308096 16 1 0 1.312626 2.987643 1.379724 17 1 0 -0.144048 2.295666 2.191844 18 6 0 1.191502 0.810219 1.316921 19 1 0 2.304019 0.911539 1.395246 20 1 0 0.845063 0.221161 2.204334 21 6 0 0.963413 0.254835 -2.482441 22 6 0 -0.027455 2.313579 -2.495521 23 8 0 0.185770 1.143585 -3.231108 24 8 0 1.209458 -0.813603 -3.017255 25 8 0 -0.703469 3.167858 -3.044323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526496 0.000000 3 C 2.500026 2.574599 0.000000 4 C 1.522609 2.500234 1.526733 0.000000 5 H 1.121295 2.173794 3.261616 2.181627 0.000000 6 H 1.119751 2.169585 3.261648 2.180772 1.806484 7 H 2.181503 3.264777 2.174416 1.121139 2.300071 8 H 2.180870 3.258729 2.169620 1.119819 2.926162 9 C 2.500708 1.528168 2.512996 2.935327 2.760471 10 H 3.477694 2.180091 3.289317 3.961288 3.775968 11 C 2.932622 2.512900 1.527761 2.501019 3.340608 12 H 3.960821 3.291779 2.181239 3.478966 4.434319 13 H 3.477935 3.696214 1.121626 2.182043 4.164089 14 H 2.181716 1.121593 3.696177 3.477977 2.504454 15 C 2.916498 2.501197 1.527621 2.485939 3.937777 16 H 3.938357 3.264694 2.176749 3.464633 4.895969 17 H 3.315593 3.259640 2.168784 2.734732 4.404021 18 C 2.486587 1.527678 2.501237 2.914856 3.464696 19 H 3.465231 2.177156 3.266016 3.937892 4.323311 20 H 2.735121 2.169004 3.258405 3.311376 3.755183 21 C 2.966459 2.536488 3.510622 3.507170 2.607677 22 C 3.501317 3.508771 2.537164 2.966788 3.467163 23 O 3.531255 3.511844 3.513792 3.535362 3.107777 24 O 3.600377 3.200859 4.650907 4.440243 2.982501 25 O 4.434902 4.649543 3.202882 3.601388 4.359686 6 7 8 9 10 6 H 0.000000 7 H 2.923110 0.000000 8 H 2.300044 1.806417 0.000000 9 C 3.471659 3.348290 3.951018 0.000000 10 H 4.325829 4.440952 4.912050 1.121519 0.000000 11 C 3.950456 2.763857 3.471706 1.545964 2.214830 12 H 4.915004 3.778573 4.327029 2.214330 2.358594 13 H 4.167418 2.504019 2.505373 3.490749 4.195755 14 H 2.503813 4.167145 4.164217 2.176150 2.499975 15 C 3.320183 3.464404 2.736377 2.908427 3.323539 16 H 4.407843 4.323246 3.755152 3.307242 3.412135 17 H 3.407331 3.753401 2.505732 3.930735 4.409617 18 C 2.740056 3.938061 3.313637 2.471397 2.731733 19 H 3.757780 4.898413 4.401863 2.719837 2.498232 20 H 2.509557 4.400715 3.396892 3.449696 3.746788 21 C 3.991087 3.480047 4.606176 1.511651 2.153002 22 C 4.600946 2.611804 3.993311 2.412106 3.167223 23 O 4.627357 3.118655 4.632805 2.399981 3.126109 24 O 4.463163 4.372654 5.488707 2.509495 2.887235 25 O 5.484023 2.985272 4.467786 3.623329 4.331529 11 12 13 14 15 11 C 0.000000 12 H 1.121755 0.000000 13 H 2.176299 2.500330 0.000000 14 H 3.490385 4.198027 4.817780 0.000000 15 C 2.471458 2.735417 2.188093 3.482849 0.000000 16 H 2.718834 2.501043 2.515509 4.172401 1.119904 17 H 3.449447 3.749432 2.508772 4.168838 1.119969 18 C 2.909891 3.329493 3.482504 2.188756 1.523490 19 H 3.311399 3.421492 4.173422 2.515932 2.181451 20 H 3.931219 4.415117 4.166898 2.510611 2.180802 21 C 2.411913 3.164118 4.359994 2.825098 4.275174 22 C 1.511948 2.151656 2.827878 4.357065 3.847125 23 O 2.400082 3.123135 4.057320 4.053311 4.670200 24 O 3.623140 4.328753 5.541000 3.064467 5.306126 25 O 2.510036 2.885686 3.069412 5.538242 4.630699 16 17 18 19 20 16 H 0.000000 17 H 1.805621 0.000000 18 C 2.181694 2.180765 0.000000 19 H 2.300719 2.922911 1.119863 0.000000 20 H 2.924383 2.298275 1.120049 1.805491 0.000000 21 C 4.744103 5.219234 3.846509 4.155110 4.688390 22 C 4.155443 4.688850 4.275590 4.747584 5.218059 23 O 5.092163 5.553781 4.669818 5.093522 5.552437 24 O 5.813222 6.215646 4.628413 4.862546 5.335590 25 O 4.865111 5.337707 5.307525 5.817708 6.215253 21 22 23 24 25 21 C 0.000000 22 C 2.284823 0.000000 23 O 1.398251 1.398370 0.000000 24 O 1.219887 3.403149 2.219066 0.000000 25 O 3.402926 1.219824 2.218855 4.417245 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968087 0.758985 1.442712 2 6 0 -1.051623 1.287470 0.013056 3 6 0 -1.054043 -1.287124 0.008774 4 6 0 -0.972600 -0.763615 1.440633 5 1 0 -0.033844 1.144315 1.928523 6 1 0 -1.837433 1.149431 2.030616 7 1 0 -0.042858 -1.155738 1.929276 8 1 0 -1.846795 -1.150584 2.023755 9 6 0 0.134586 0.773318 -0.801714 10 1 0 0.082936 1.180401 -1.845466 11 6 0 0.134118 -0.772646 -0.802175 12 1 0 0.087032 -1.178189 -1.846997 13 1 0 -1.049569 -2.408741 0.009217 14 1 0 -1.044018 2.409029 0.017414 15 6 0 -2.332021 -0.759284 -0.640676 16 1 0 -2.408807 -1.145418 -1.689098 17 1 0 -3.216743 -1.147663 -0.074322 18 6 0 -2.331292 0.764201 -0.636894 19 1 0 -2.409901 1.155293 -1.683298 20 1 0 -3.214817 1.150599 -0.067165 21 6 0 1.471665 1.142157 -0.200660 22 6 0 1.470435 -1.142665 -0.199407 23 8 0 2.214011 -0.000409 0.113300 24 8 0 2.013796 2.208357 0.038999 25 8 0 2.013191 -2.208888 0.038407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2659965 0.8640242 0.6523779 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.4333069672 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\am1semi_optfreq_endo_product4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003321 0.000083 -0.002022 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.213871174282 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9956 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 0.000093382 -0.000004516 -0.000015681 2 6 0.000032524 0.000013099 -0.000002210 3 6 -0.000197021 -0.000015169 0.000096370 4 6 0.000204261 0.000134787 -0.000037932 5 1 -0.000018329 -0.000033951 0.000030649 6 1 -0.000000716 -0.000057705 0.000068366 7 1 -0.000035834 0.000048218 -0.000032719 8 1 -0.000026683 0.000033918 0.000033998 9 6 -0.000189924 0.000007345 0.000208152 10 1 0.000075910 0.000044595 -0.000107388 11 6 -0.000019889 -0.000037997 -0.000158204 12 1 -0.000043929 0.000001166 0.000089148 13 1 0.000004188 -0.000047345 -0.000035242 14 1 -0.000008356 0.000027745 0.000053863 15 6 0.000023437 0.000004520 -0.000055940 16 1 0.000011019 0.000021828 0.000010576 17 1 -0.000050244 0.000026837 0.000056802 18 6 -0.000071307 -0.000053621 -0.000035273 19 1 0.000048059 -0.000040604 -0.000030482 20 1 -0.000017918 -0.000047051 -0.000003054 21 6 0.000017182 0.000003138 -0.000048027 22 6 0.000433221 -0.000017965 -0.000090197 23 8 -0.000089338 -0.000038601 0.000112092 24 8 0.000053194 -0.000097115 -0.000100147 25 8 -0.000226885 0.000124443 -0.000007519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433221 RMS 0.000090800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216271 RMS 0.000039991 Search for a local minimum. Step number 12 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -2.10D-05 DEPred=-1.88D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 8.20D-02 DXNew= 2.0182D+00 2.4596D-01 Trust test= 1.12D+00 RLast= 8.20D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00118 0.00485 0.00597 0.00705 0.01610 Eigenvalues --- 0.01955 0.02112 0.02785 0.03040 0.03079 Eigenvalues --- 0.03275 0.03837 0.04314 0.04439 0.04544 Eigenvalues --- 0.04611 0.04717 0.04751 0.04929 0.05038 Eigenvalues --- 0.05337 0.05368 0.05608 0.06248 0.07119 Eigenvalues --- 0.07480 0.07801 0.07846 0.07899 0.07996 Eigenvalues --- 0.08020 0.08360 0.08671 0.09057 0.09938 Eigenvalues --- 0.11422 0.12848 0.16221 0.18767 0.21597 Eigenvalues --- 0.22550 0.24620 0.24775 0.24950 0.26313 Eigenvalues --- 0.26469 0.27315 0.28094 0.28641 0.29480 Eigenvalues --- 0.30054 0.31303 0.35766 0.37003 0.37071 Eigenvalues --- 0.37196 0.37217 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37287 0.37442 0.37544 Eigenvalues --- 0.45809 0.52744 0.80312 1.06899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.87685437D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13935 -0.12595 -0.01746 -0.01668 0.02074 Iteration 1 RMS(Cart)= 0.00240804 RMS(Int)= 0.00000840 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000780 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88466 -0.00005 0.00042 -0.00086 -0.00044 2.88421 R2 2.87731 0.00011 -0.00012 0.00046 0.00033 2.87765 R3 2.11894 0.00000 0.00005 -0.00010 -0.00005 2.11889 R4 2.11602 0.00008 0.00018 0.00012 0.00030 2.11633 R5 2.88782 0.00004 -0.00004 -0.00017 -0.00020 2.88761 R6 2.11950 -0.00003 0.00011 -0.00018 -0.00007 2.11943 R7 2.88689 -0.00011 0.00014 -0.00054 -0.00040 2.88649 R8 2.88511 -0.00019 0.00019 -0.00098 -0.00079 2.88431 R9 2.88705 0.00006 0.00014 -0.00001 0.00013 2.88718 R10 2.11957 -0.00004 0.00006 -0.00016 -0.00011 2.11946 R11 2.88679 0.00001 -0.00002 0.00014 0.00012 2.88691 R12 2.11864 0.00005 0.00010 0.00009 0.00019 2.11883 R13 2.11615 0.00005 0.00009 0.00006 0.00015 2.11630 R14 2.11936 0.00007 0.00019 0.00010 0.00029 2.11965 R15 2.92145 0.00003 0.00006 -0.00021 -0.00016 2.92129 R16 2.85661 0.00011 0.00030 0.00011 0.00041 2.85701 R17 2.11981 -0.00003 0.00005 -0.00013 -0.00008 2.11973 R18 2.85717 -0.00003 0.00014 -0.00037 -0.00022 2.85694 R19 2.11631 0.00002 0.00004 0.00003 0.00007 2.11638 R20 2.11643 0.00008 0.00010 0.00016 0.00026 2.11669 R21 2.87898 0.00006 -0.00007 0.00033 0.00026 2.87924 R22 2.11624 0.00004 0.00011 0.00006 0.00017 2.11640 R23 2.11659 0.00003 0.00006 0.00001 0.00008 2.11667 R24 2.64231 0.00000 -0.00002 0.00003 0.00002 2.64233 R25 2.30525 0.00014 0.00008 0.00008 0.00016 2.30541 R26 2.64254 0.00000 -0.00014 0.00003 -0.00010 2.64244 R27 2.30513 0.00022 0.00010 0.00016 0.00027 2.30540 A1 1.92279 -0.00003 -0.00011 -0.00001 -0.00014 1.92265 A2 1.90964 0.00001 0.00041 0.00002 0.00044 1.91008 A3 1.90553 -0.00001 0.00000 -0.00058 -0.00057 1.90496 A4 1.92485 0.00001 -0.00019 0.00054 0.00035 1.92521 A5 1.92528 0.00003 -0.00002 0.00014 0.00013 1.92541 A6 1.87503 -0.00002 -0.00008 -0.00013 -0.00022 1.87481 A7 1.91812 0.00001 0.00018 0.00027 0.00045 1.91857 A8 1.92004 0.00001 0.00011 -0.00002 0.00009 1.92013 A9 1.90256 -0.00003 -0.00003 -0.00077 -0.00081 1.90176 A10 1.91054 0.00001 -0.00004 0.00052 0.00049 1.91103 A11 1.88403 0.00002 -0.00011 0.00033 0.00021 1.88424 A12 1.92821 -0.00003 -0.00011 -0.00032 -0.00043 1.92778 A13 1.91863 0.00001 0.00025 -0.00029 -0.00005 1.91859 A14 1.92017 0.00000 0.00002 -0.00011 -0.00009 1.92007 A15 1.90167 -0.00002 -0.00004 -0.00005 -0.00009 1.90157 A16 1.91119 -0.00001 -0.00009 -0.00010 -0.00019 1.91100 A17 1.88451 0.00001 -0.00010 0.00003 -0.00008 1.88443 A18 1.92734 0.00002 -0.00003 0.00052 0.00050 1.92783 A19 1.92232 0.00004 0.00010 0.00021 0.00029 1.92261 A20 1.92485 0.00001 -0.00009 0.00050 0.00041 1.92526 A21 1.92534 0.00001 -0.00009 0.00016 0.00007 1.92541 A22 1.91035 -0.00002 0.00004 -0.00026 -0.00022 1.91014 A23 1.90523 -0.00004 0.00017 -0.00056 -0.00038 1.90485 A24 1.87504 0.00000 -0.00014 -0.00006 -0.00020 1.87484 A25 1.91593 0.00003 0.00020 0.00056 0.00076 1.91670 A26 1.91386 0.00000 0.00005 0.00032 0.00035 1.91422 A27 1.97414 0.00002 0.00023 0.00061 0.00085 1.97500 A28 1.94194 -0.00003 -0.00001 -0.00059 -0.00059 1.94135 A29 1.89886 -0.00004 -0.00041 -0.00109 -0.00150 1.89736 A30 1.81768 0.00001 -0.00008 0.00013 0.00004 1.81772 A31 1.91434 -0.00001 -0.00007 -0.00009 -0.00018 1.91417 A32 1.91773 -0.00004 -0.00043 -0.00073 -0.00116 1.91657 A33 1.97506 0.00003 -0.00006 -0.00015 -0.00020 1.97487 A34 1.94101 0.00003 0.00025 0.00023 0.00048 1.94149 A35 1.81764 0.00000 0.00006 0.00006 0.00011 1.81775 A36 1.89648 0.00000 0.00029 0.00075 0.00104 1.89752 A37 1.91370 0.00001 0.00015 0.00008 0.00023 1.91394 A38 1.90292 0.00000 -0.00014 -0.00012 -0.00025 1.90267 A39 1.92205 -0.00002 -0.00003 0.00001 -0.00004 1.92201 A40 1.87515 -0.00001 -0.00001 -0.00012 -0.00013 1.87502 A41 1.92533 0.00001 -0.00008 0.00011 0.00003 1.92536 A42 1.92399 0.00002 0.00011 0.00003 0.00015 1.92414 A43 1.92195 0.00003 0.00005 0.00005 0.00008 1.92203 A44 1.91423 -0.00004 -0.00011 -0.00045 -0.00055 1.91368 A45 1.90307 -0.00003 0.00010 -0.00039 -0.00028 1.90278 A46 1.92504 0.00002 0.00002 0.00033 0.00036 1.92540 A47 1.92396 0.00002 -0.00001 0.00030 0.00029 1.92425 A48 1.87491 0.00001 -0.00006 0.00015 0.00009 1.87500 A49 1.93853 -0.00006 -0.00005 -0.00025 -0.00030 1.93823 A50 2.32466 0.00006 0.00007 0.00014 0.00026 2.32492 A51 2.01988 0.00000 -0.00013 0.00012 0.00003 2.01991 A52 1.93823 0.00001 -0.00002 0.00001 -0.00002 1.93821 A53 2.32526 -0.00005 0.00001 -0.00032 -0.00028 2.32498 A54 2.01950 0.00005 -0.00001 0.00036 0.00037 2.01987 A55 1.91236 0.00005 0.00014 0.00013 0.00025 1.91260 D1 -1.03286 0.00002 0.00130 0.00182 0.00312 -1.02975 D2 -3.13770 -0.00002 0.00115 0.00101 0.00217 -3.13553 D3 1.02871 0.00003 0.00124 0.00191 0.00315 1.03186 D4 1.08603 0.00002 0.00125 0.00250 0.00375 1.08978 D5 -1.01880 -0.00001 0.00111 0.00169 0.00280 -1.01600 D6 -3.13558 0.00004 0.00120 0.00259 0.00378 -3.13180 D7 3.13355 0.00000 0.00139 0.00201 0.00341 3.13695 D8 1.02871 -0.00003 0.00125 0.00121 0.00246 1.03118 D9 -1.08806 0.00002 0.00134 0.00211 0.00344 -1.08462 D10 0.00366 -0.00002 -0.00210 -0.00227 -0.00437 -0.00071 D11 2.11405 -0.00001 -0.00205 -0.00214 -0.00419 2.10986 D12 -2.10066 0.00001 -0.00233 -0.00181 -0.00413 -2.10479 D13 -2.10614 -0.00002 -0.00242 -0.00264 -0.00506 -2.11120 D14 0.00425 -0.00001 -0.00236 -0.00251 -0.00488 -0.00063 D15 2.07272 0.00000 -0.00265 -0.00218 -0.00482 2.06791 D16 2.10861 -0.00003 -0.00219 -0.00290 -0.00509 2.10352 D17 -2.06418 -0.00002 -0.00213 -0.00277 -0.00491 -2.06909 D18 0.00429 0.00000 -0.00241 -0.00244 -0.00485 -0.00056 D19 -3.12070 -0.00003 0.00145 0.00004 0.00148 -3.11922 D20 1.02401 -0.00001 0.00129 0.00020 0.00148 1.02549 D21 -0.99635 -0.00004 0.00122 -0.00054 0.00069 -0.99566 D22 -1.01014 0.00001 0.00168 0.00050 0.00218 -1.00796 D23 3.13457 0.00002 0.00152 0.00067 0.00219 3.13675 D24 1.11420 -0.00001 0.00145 -0.00007 0.00139 1.11560 D25 1.08948 0.00000 0.00145 0.00062 0.00207 1.09155 D26 -1.04900 0.00001 0.00130 0.00078 0.00208 -1.04692 D27 -3.06936 -0.00002 0.00123 0.00004 0.00128 -3.06808 D28 -1.03151 -0.00002 0.00124 -0.00023 0.00102 -1.03049 D29 3.13012 -0.00003 0.00125 -0.00039 0.00087 3.13100 D30 1.08154 0.00000 0.00133 -0.00008 0.00125 1.08279 D31 1.05139 -0.00001 0.00138 -0.00016 0.00122 1.05261 D32 -1.07016 -0.00002 0.00139 -0.00031 0.00108 -1.06909 D33 -3.11874 0.00001 0.00147 -0.00001 0.00145 -3.11729 D34 3.13989 0.00000 0.00120 0.00050 0.00169 3.14158 D35 1.01833 -0.00001 0.00121 0.00034 0.00155 1.01988 D36 -1.03025 0.00002 0.00128 0.00064 0.00192 -1.02833 D37 1.02827 0.00001 0.00113 0.00142 0.00255 1.03081 D38 -1.09078 -0.00002 0.00115 0.00084 0.00199 -1.08879 D39 -3.13855 0.00001 0.00119 0.00139 0.00257 -3.13597 D40 3.13431 0.00000 0.00119 0.00104 0.00223 3.13654 D41 1.01526 -0.00003 0.00121 0.00046 0.00167 1.01693 D42 -1.03251 0.00000 0.00125 0.00100 0.00225 -1.03025 D43 -1.03366 0.00001 0.00113 0.00159 0.00272 -1.03094 D44 3.13047 -0.00002 0.00116 0.00100 0.00217 3.13264 D45 1.08271 0.00001 0.00120 0.00155 0.00275 1.08546 D46 -1.02697 0.00001 0.00146 0.00057 0.00203 -1.02494 D47 3.11741 0.00001 0.00147 0.00083 0.00230 3.11971 D48 0.99421 0.00002 0.00145 0.00049 0.00194 0.99614 D49 -3.13842 0.00001 0.00133 0.00096 0.00229 -3.13612 D50 1.00596 0.00001 0.00135 0.00121 0.00257 1.00853 D51 -1.11724 0.00002 0.00133 0.00088 0.00220 -1.11504 D52 1.04553 -0.00001 0.00149 0.00036 0.00185 1.04738 D53 -1.09327 -0.00001 0.00150 0.00062 0.00212 -1.09115 D54 3.06671 0.00000 0.00148 0.00028 0.00175 3.06846 D55 -3.13136 0.00001 0.00135 0.00021 0.00156 -3.12981 D56 -1.08287 0.00000 0.00135 0.00004 0.00139 -1.08148 D57 1.03019 0.00001 0.00138 0.00001 0.00139 1.03157 D58 1.06854 0.00000 0.00114 0.00057 0.00171 1.07025 D59 3.11703 -0.00001 0.00113 0.00040 0.00154 3.11857 D60 -1.05310 0.00000 0.00116 0.00037 0.00154 -1.05156 D61 -1.02053 0.00000 0.00133 0.00036 0.00169 -1.01884 D62 1.02796 -0.00001 0.00132 0.00020 0.00152 1.02948 D63 3.14102 0.00000 0.00135 0.00017 0.00152 -3.14064 D64 0.00266 -0.00001 -0.00224 -0.00096 -0.00321 -0.00055 D65 2.12758 -0.00005 -0.00267 -0.00180 -0.00447 2.12311 D66 -2.11610 -0.00003 -0.00217 -0.00077 -0.00295 -2.11905 D67 -2.12029 -0.00003 -0.00253 -0.00149 -0.00402 -2.12431 D68 0.00463 -0.00007 -0.00295 -0.00233 -0.00528 -0.00065 D69 2.04413 -0.00006 -0.00245 -0.00130 -0.00376 2.04037 D70 2.12012 0.00003 -0.00200 0.00000 -0.00199 2.11813 D71 -2.03814 -0.00001 -0.00242 -0.00084 -0.00325 -2.04140 D72 0.00135 0.00000 -0.00192 0.00019 -0.00174 -0.00038 D73 2.09048 -0.00001 0.00150 -0.00093 0.00055 2.09103 D74 -1.06907 -0.00001 -0.00020 -0.00011 -0.00032 -1.06939 D75 -2.05880 0.00002 0.00162 -0.00059 0.00102 -2.05778 D76 1.06484 0.00001 -0.00008 0.00023 0.00015 1.06499 D77 0.01365 -0.00003 0.00137 -0.00172 -0.00035 0.01330 D78 3.13729 -0.00003 -0.00033 -0.00090 -0.00122 3.13607 D79 -2.09387 0.00003 0.00205 0.00155 0.00362 -2.09026 D80 1.07076 -0.00008 0.00046 -0.00148 -0.00100 1.06976 D81 -0.01601 0.00003 0.00198 0.00140 0.00337 -0.01264 D82 -3.13456 -0.00008 0.00039 -0.00163 -0.00125 -3.13581 D83 2.05422 0.00006 0.00243 0.00204 0.00448 2.05869 D84 -1.06434 -0.00004 0.00084 -0.00099 -0.00014 -1.06448 D85 0.00169 0.00001 -0.00219 -0.00041 -0.00260 -0.00091 D86 2.11679 -0.00001 -0.00228 -0.00072 -0.00300 2.11380 D87 -2.09881 0.00002 -0.00235 -0.00014 -0.00249 -2.10130 D88 -2.11302 0.00001 -0.00231 -0.00059 -0.00289 -2.11591 D89 0.00209 -0.00002 -0.00239 -0.00090 -0.00329 -0.00120 D90 2.06967 0.00002 -0.00246 -0.00032 -0.00278 2.06689 D91 2.10209 0.00000 -0.00231 -0.00053 -0.00284 2.09925 D92 -2.06599 -0.00002 -0.00239 -0.00084 -0.00324 -2.06923 D93 0.00159 0.00001 -0.00246 -0.00026 -0.00273 -0.00114 D94 -0.02446 0.00005 -0.00017 0.00269 0.00252 -0.02195 D95 3.13166 0.00005 0.00119 0.00202 0.00322 3.13488 D96 0.02541 -0.00005 -0.00118 -0.00255 -0.00373 0.02168 D97 -3.13481 0.00003 0.00010 -0.00011 0.00000 -3.13482 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.010200 0.001800 NO RMS Displacement 0.002408 0.001200 NO Predicted change in Energy=-1.987110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684032 -0.095819 -0.038486 2 6 0 0.833260 0.048184 0.042487 3 6 0 -0.278878 2.370315 0.027879 4 6 0 -1.341788 1.277550 -0.047731 5 1 0 -0.955990 -0.663771 -0.966229 6 1 0 -1.043575 -0.693286 0.837850 7 1 0 -1.949376 1.411782 -0.980466 8 1 0 -2.037695 1.381291 0.823547 9 6 0 1.344077 0.855930 -1.149813 10 1 0 2.461470 0.940751 -1.101014 11 6 0 0.676643 2.250277 -1.158224 12 1 0 1.443175 3.067983 -1.113173 13 1 0 -0.765602 3.380695 0.015593 14 1 0 1.315496 -0.964406 0.042760 15 6 0 0.533504 2.184545 1.308250 16 1 0 1.309827 2.988387 1.381891 17 1 0 -0.147003 2.293385 2.191256 18 6 0 1.192191 0.810677 1.316425 19 1 0 2.304799 0.913307 1.392984 20 1 0 0.847795 0.220870 2.204188 21 6 0 0.961079 0.254862 -2.483142 22 6 0 -0.024987 2.316092 -2.495764 23 8 0 0.183817 1.144927 -3.230655 24 8 0 1.206224 -0.813294 -3.019126 25 8 0 -0.700282 3.171781 -3.043566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526260 0.000000 3 C 2.500075 2.574754 0.000000 4 C 1.522784 2.500063 1.526313 0.000000 5 H 1.121266 2.173891 3.263803 2.182019 0.000000 6 H 1.119912 2.169076 3.259827 2.181142 1.806445 7 H 2.182037 3.263265 2.173961 1.121239 2.301074 8 H 2.181137 3.260309 2.169031 1.119899 2.925007 9 C 2.500821 1.528060 2.512828 2.933636 2.762880 10 H 3.478165 2.180674 3.290526 3.960759 3.777789 11 C 2.934182 2.513056 1.527832 2.500692 3.345748 12 H 3.961011 3.290400 2.180415 3.478051 4.438871 13 H 3.477891 3.696311 1.121569 2.181563 4.166285 14 H 2.181549 1.121556 3.696297 3.477889 2.503615 15 C 2.914816 2.501210 1.527686 2.485568 3.937607 16 H 3.937674 3.265871 2.177004 3.464368 4.897535 17 H 3.311864 3.258689 2.168758 2.733586 4.401016 18 C 2.485505 1.527464 2.501373 2.915466 3.463985 19 H 3.464182 2.176628 3.265237 3.937757 4.322708 20 H 2.734296 2.168637 3.259729 3.313908 3.753369 21 C 2.967442 2.537292 3.509681 3.504328 2.611525 22 C 3.505691 3.510372 2.536961 2.967389 3.476468 23 O 3.533066 3.512560 3.511937 3.532147 3.114189 24 O 3.601674 3.202299 4.650283 4.437700 2.985282 25 O 4.439368 4.651057 3.202140 3.602037 4.369460 6 7 8 9 10 6 H 0.000000 7 H 2.925417 0.000000 8 H 2.300511 1.806431 0.000000 9 C 3.471564 3.344321 3.950511 0.000000 10 H 4.326039 4.437563 4.913298 1.121670 0.000000 11 C 3.950700 2.762363 3.471338 1.545880 2.214439 12 H 4.913000 3.777568 4.325769 2.214575 2.358430 13 H 4.165417 2.504011 2.503722 3.490466 4.196920 14 H 2.504174 4.165651 4.166030 2.176389 2.500220 15 C 3.315173 3.464113 2.737009 2.909350 3.326955 16 H 4.403317 4.323057 3.755051 3.310298 3.418174 17 H 3.399376 3.753078 2.505446 3.930947 4.412799 18 C 2.736712 3.937827 3.316729 2.471325 2.733496 19 H 3.755120 4.896912 4.404603 2.718841 2.499065 20 H 2.505962 4.402779 3.402763 3.449482 3.747871 21 C 3.993320 3.473794 4.603876 1.511865 2.152184 22 C 4.605090 2.610972 3.992827 2.412051 3.165337 23 O 4.630146 3.112085 4.628988 2.399922 3.124862 24 O 4.466795 4.366338 5.486834 2.509909 2.886429 25 O 5.488350 2.985668 4.466441 3.623378 4.329859 11 12 13 14 15 11 C 0.000000 12 H 1.121715 0.000000 13 H 2.176181 2.500120 0.000000 14 H 3.490656 4.196742 4.817842 0.000000 15 C 2.471498 2.733359 2.188473 3.482652 0.000000 16 H 2.719911 2.499892 2.515568 4.173472 1.119938 17 H 3.449532 3.748056 2.509665 4.167510 1.120106 18 C 2.908974 3.325864 3.482831 2.188229 1.523630 19 H 3.308632 3.415530 4.172837 2.515478 2.181906 20 H 3.931107 4.411963 4.168632 2.509063 2.181170 21 C 2.412052 3.165894 4.358433 2.827084 4.275646 22 C 1.511829 2.152301 2.826447 4.359204 3.847042 23 O 2.399926 3.125357 4.054402 4.055271 4.669554 24 O 3.623380 4.330487 5.539599 3.067559 5.307143 25 O 2.509902 2.886451 3.066980 5.540470 4.629813 16 17 18 19 20 16 H 0.000000 17 H 1.805673 0.000000 18 C 2.181867 2.181099 0.000000 19 H 2.301314 2.924584 1.119951 0.000000 20 H 2.923832 2.298936 1.120091 1.805653 0.000000 21 C 4.746816 5.218565 3.846954 4.154935 4.688822 22 C 4.155709 4.688663 4.275579 4.745320 5.219315 23 O 5.093311 5.552073 4.669526 5.092175 5.552681 24 O 5.816568 6.215365 4.629739 4.863613 5.336757 25 O 4.864036 5.336765 5.307145 5.814997 6.216377 21 22 23 24 25 21 C 0.000000 22 C 2.284985 0.000000 23 O 1.398259 1.398317 0.000000 24 O 1.219972 3.403358 2.219164 0.000000 25 O 3.403324 1.219965 2.219182 4.417712 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971664 0.761858 1.440988 2 6 0 -1.053283 1.287213 0.010320 3 6 0 -1.052199 -1.287541 0.011355 4 6 0 -0.970417 -0.760926 1.441606 5 1 0 -0.040694 1.151941 1.929218 6 1 0 -1.844583 1.150243 2.025258 7 1 0 -0.038545 -1.149132 1.929546 8 1 0 -1.842363 -1.150266 2.026669 9 6 0 0.134401 0.772770 -0.801913 10 1 0 0.085248 1.178754 -1.846376 11 6 0 0.134692 -0.773110 -0.801616 12 1 0 0.085018 -1.179675 -1.845877 13 1 0 -1.045798 -2.409088 0.014337 14 1 0 -1.047659 2.408753 0.012311 15 6 0 -2.331380 -0.762633 -0.638256 16 1 0 -2.409561 -1.152317 -1.685297 17 1 0 -3.215081 -1.149866 -0.069257 18 6 0 -2.331554 0.760996 -0.639501 19 1 0 -2.408569 1.148997 -1.687268 20 1 0 -3.215943 1.149068 -0.072173 21 6 0 1.471127 1.142672 -0.200189 22 6 0 1.471745 -1.142313 -0.200280 23 8 0 2.213402 0.000403 0.115055 24 8 0 2.013291 2.209196 0.038381 25 8 0 2.014523 -2.208516 0.038294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2659219 0.8639966 0.6522929 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.4254446262 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\am1semi_optfreq_endo_product4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000603 0.000087 -0.000346 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.213872593052 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 0.9956 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 -0.000147705 0.000000881 -0.000054942 2 6 0.000072752 0.000000650 -0.000115593 3 6 0.000003253 0.000047150 0.000103833 4 6 -0.000060357 -0.000098000 -0.000009707 5 1 -0.000019094 0.000017553 0.000011738 6 1 -0.000027683 0.000003248 0.000000944 7 1 -0.000002659 -0.000022532 0.000000157 8 1 -0.000027059 -0.000029685 0.000004694 9 6 0.000011622 -0.000048395 -0.000020350 10 1 0.000019550 0.000005067 0.000008575 11 6 0.000072156 0.000040528 -0.000061051 12 1 0.000013169 -0.000016223 -0.000010811 13 1 0.000015469 0.000006030 0.000007225 14 1 0.000014949 -0.000000199 -0.000013608 15 6 0.000043235 -0.000008902 0.000008103 16 1 -0.000009061 -0.000011830 -0.000006407 17 1 0.000013172 -0.000004089 -0.000002961 18 6 0.000055873 0.000100867 0.000091659 19 1 -0.000008206 0.000015387 0.000017941 20 1 -0.000005029 0.000018685 0.000010607 21 6 -0.000003218 -0.000073914 0.000036698 22 6 -0.000082467 -0.000006900 -0.000001843 23 8 0.000017367 0.000041633 -0.000058199 24 8 -0.000027482 0.000096998 0.000028568 25 8 0.000067452 -0.000074011 0.000024732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147705 RMS 0.000045435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167470 RMS 0.000027895 Search for a local minimum. Step number 13 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.42D-06 DEPred=-1.99D-06 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 2.0182D+00 8.0972D-02 Trust test= 7.14D-01 RLast= 2.70D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00118 0.00480 0.00598 0.00724 0.01569 Eigenvalues --- 0.01959 0.02122 0.02798 0.03050 0.03204 Eigenvalues --- 0.03266 0.03820 0.04315 0.04438 0.04540 Eigenvalues --- 0.04668 0.04714 0.04741 0.04936 0.05032 Eigenvalues --- 0.05303 0.05369 0.05634 0.06267 0.07121 Eigenvalues --- 0.07480 0.07803 0.07846 0.07908 0.08017 Eigenvalues --- 0.08129 0.08336 0.08719 0.09064 0.09934 Eigenvalues --- 0.11422 0.12952 0.16218 0.18750 0.21602 Eigenvalues --- 0.22557 0.24517 0.24741 0.24983 0.26272 Eigenvalues --- 0.26531 0.27263 0.28040 0.28792 0.29674 Eigenvalues --- 0.31036 0.32141 0.36400 0.36756 0.37076 Eigenvalues --- 0.37202 0.37219 0.37226 0.37229 0.37230 Eigenvalues --- 0.37231 0.37250 0.37335 0.37494 0.37681 Eigenvalues --- 0.45753 0.52326 0.80304 1.08524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.28768055D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73942 0.30571 -0.04579 -0.00138 0.00204 Iteration 1 RMS(Cart)= 0.00041394 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88421 0.00017 0.00025 0.00011 0.00036 2.88457 R2 2.87765 -0.00007 -0.00013 -0.00003 -0.00016 2.87748 R3 2.11889 -0.00001 0.00003 -0.00006 -0.00003 2.11886 R4 2.11633 0.00001 -0.00002 0.00003 0.00001 2.11634 R5 2.88761 -0.00003 0.00004 -0.00014 -0.00010 2.88751 R6 2.11943 0.00001 0.00005 -0.00005 0.00000 2.11944 R7 2.88649 0.00015 0.00014 0.00023 0.00037 2.88686 R8 2.88431 0.00015 0.00026 0.00005 0.00030 2.88462 R9 2.88718 0.00010 0.00000 0.00029 0.00029 2.88748 R10 2.11946 0.00000 0.00004 -0.00005 -0.00001 2.11945 R11 2.88691 0.00001 -0.00004 0.00001 -0.00003 2.88688 R12 2.11883 0.00000 -0.00002 0.00002 -0.00001 2.11883 R13 2.11630 0.00002 -0.00001 0.00004 0.00004 2.11634 R14 2.11965 0.00002 -0.00002 0.00005 0.00004 2.11968 R15 2.92129 -0.00001 0.00008 -0.00003 0.00005 2.92134 R16 2.85701 -0.00003 -0.00001 -0.00006 -0.00006 2.85695 R17 2.11973 0.00000 0.00005 -0.00005 0.00000 2.11973 R18 2.85694 0.00000 0.00011 -0.00010 0.00001 2.85696 R19 2.11638 -0.00002 -0.00001 -0.00002 -0.00003 2.11635 R20 2.11669 -0.00001 -0.00004 0.00002 -0.00002 2.11667 R21 2.87924 -0.00005 -0.00010 -0.00007 -0.00017 2.87907 R22 2.11640 -0.00001 -0.00002 0.00000 -0.00002 2.11638 R23 2.11667 0.00000 0.00000 0.00000 0.00000 2.11667 R24 2.64233 0.00001 -0.00002 0.00005 0.00004 2.64236 R25 2.30541 -0.00010 -0.00001 -0.00007 -0.00008 2.30533 R26 2.64244 -0.00003 -0.00002 0.00000 -0.00002 2.64242 R27 2.30540 -0.00010 -0.00003 -0.00004 -0.00007 2.30533 A1 1.92265 -0.00001 -0.00001 -0.00004 -0.00005 1.92260 A2 1.91008 0.00001 -0.00001 0.00010 0.00008 1.91016 A3 1.90496 0.00003 0.00018 -0.00002 0.00016 1.90512 A4 1.92521 0.00000 -0.00015 0.00006 -0.00009 1.92512 A5 1.92541 -0.00002 -0.00005 -0.00004 -0.00009 1.92532 A6 1.87481 0.00000 0.00004 -0.00006 -0.00002 1.87479 A7 1.91857 0.00001 -0.00010 0.00001 -0.00009 1.91848 A8 1.92013 0.00000 0.00003 -0.00001 0.00002 1.92015 A9 1.90176 0.00001 0.00021 0.00000 0.00021 1.90197 A10 1.91103 -0.00002 -0.00014 0.00000 -0.00014 1.91089 A11 1.88424 -0.00001 -0.00008 0.00007 -0.00001 1.88423 A12 1.92778 0.00001 0.00008 -0.00008 0.00000 1.92778 A13 1.91859 -0.00001 0.00008 -0.00012 -0.00003 1.91855 A14 1.92007 0.00000 0.00003 0.00003 0.00007 1.92014 A15 1.90157 0.00004 0.00002 0.00023 0.00025 1.90182 A16 1.91100 0.00001 0.00002 -0.00006 -0.00004 1.91097 A17 1.88443 -0.00002 -0.00002 -0.00011 -0.00014 1.88430 A18 1.92783 -0.00001 -0.00013 0.00002 -0.00011 1.92772 A19 1.92261 -0.00001 -0.00004 0.00001 -0.00003 1.92258 A20 1.92526 -0.00002 -0.00014 -0.00001 -0.00015 1.92511 A21 1.92541 -0.00001 -0.00005 -0.00002 -0.00007 1.92534 A22 1.91014 0.00002 0.00008 -0.00004 0.00004 1.91017 A23 1.90485 0.00002 0.00014 0.00012 0.00026 1.90511 A24 1.87484 0.00000 0.00002 -0.00006 -0.00004 1.87479 A25 1.91670 0.00000 -0.00014 0.00015 0.00001 1.91671 A26 1.91422 0.00000 -0.00008 -0.00001 -0.00009 1.91412 A27 1.97500 0.00000 -0.00016 0.00010 -0.00006 1.97494 A28 1.94135 0.00000 0.00016 -0.00015 0.00001 1.94136 A29 1.89736 0.00001 0.00028 -0.00016 0.00012 1.89748 A30 1.81772 -0.00001 -0.00004 0.00005 0.00001 1.81773 A31 1.91417 -0.00001 0.00002 -0.00002 0.00000 1.91417 A32 1.91657 0.00001 0.00017 -0.00004 0.00013 1.91670 A33 1.97487 0.00001 0.00003 0.00004 0.00007 1.97494 A34 1.94149 0.00000 -0.00006 -0.00007 -0.00013 1.94136 A35 1.81775 -0.00001 -0.00001 -0.00004 -0.00006 1.81770 A36 1.89752 0.00000 -0.00016 0.00013 -0.00003 1.89749 A37 1.91394 0.00000 -0.00003 -0.00002 -0.00005 1.91388 A38 1.90267 0.00000 0.00004 0.00004 0.00008 1.90275 A39 1.92201 0.00001 0.00000 -0.00002 -0.00003 1.92199 A40 1.87502 0.00000 0.00004 -0.00003 0.00001 1.87503 A41 1.92536 -0.00001 -0.00003 0.00003 0.00000 1.92535 A42 1.92414 -0.00001 -0.00001 0.00000 -0.00001 1.92413 A43 1.92203 -0.00002 0.00000 0.00000 0.00000 1.92203 A44 1.91368 0.00001 0.00012 0.00002 0.00015 1.91382 A45 1.90278 0.00002 0.00008 -0.00001 0.00008 1.90286 A46 1.92540 0.00000 -0.00009 0.00003 -0.00006 1.92533 A47 1.92425 -0.00002 -0.00008 -0.00006 -0.00014 1.92411 A48 1.87500 0.00000 -0.00003 0.00001 -0.00002 1.87498 A49 1.93823 0.00002 0.00006 -0.00002 0.00004 1.93827 A50 2.32492 0.00001 -0.00003 0.00008 0.00005 2.32497 A51 2.01991 -0.00003 -0.00002 -0.00007 -0.00010 2.01981 A52 1.93821 0.00002 -0.00001 0.00007 0.00006 1.93827 A53 2.32498 0.00001 0.00008 -0.00005 0.00003 2.32501 A54 2.01987 -0.00003 -0.00009 -0.00002 -0.00010 2.01977 A55 1.91260 -0.00003 -0.00001 -0.00007 -0.00008 1.91253 D1 -1.02975 -0.00002 -0.00064 -0.00003 -0.00067 -1.03042 D2 -3.13553 0.00000 -0.00042 -0.00004 -0.00046 -3.13599 D3 1.03186 -0.00002 -0.00067 0.00006 -0.00061 1.03125 D4 1.08978 -0.00002 -0.00084 0.00008 -0.00076 1.08901 D5 -1.01600 0.00000 -0.00062 0.00007 -0.00055 -1.01655 D6 -3.13180 -0.00002 -0.00087 0.00017 -0.00070 -3.13250 D7 3.13695 0.00000 -0.00069 0.00005 -0.00064 3.13631 D8 1.03118 0.00001 -0.00047 0.00004 -0.00043 1.03075 D9 -1.08462 -0.00001 -0.00072 0.00014 -0.00058 -1.08520 D10 -0.00071 -0.00001 0.00084 -0.00015 0.00069 -0.00002 D11 2.10986 0.00000 0.00083 -0.00020 0.00062 2.11048 D12 -2.10479 -0.00002 0.00073 -0.00029 0.00043 -2.10436 D13 -2.11120 -0.00001 0.00096 -0.00028 0.00068 -2.11052 D14 -0.00063 0.00000 0.00094 -0.00033 0.00061 -0.00002 D15 2.06791 -0.00003 0.00084 -0.00042 0.00042 2.06832 D16 2.10352 0.00001 0.00103 -0.00022 0.00081 2.10433 D17 -2.06909 0.00002 0.00101 -0.00027 0.00074 -2.06835 D18 -0.00056 -0.00001 0.00091 -0.00036 0.00055 -0.00001 D19 -3.11922 0.00001 -0.00008 0.00002 -0.00005 -3.11927 D20 1.02549 0.00001 -0.00013 0.00011 -0.00002 1.02548 D21 -0.99566 0.00001 0.00007 0.00000 0.00007 -0.99560 D22 -1.00796 0.00000 -0.00019 0.00003 -0.00017 -1.00813 D23 3.13675 0.00000 -0.00025 0.00012 -0.00013 3.13662 D24 1.11560 0.00001 -0.00005 0.00000 -0.00005 1.11555 D25 1.09155 0.00000 -0.00023 -0.00002 -0.00025 1.09130 D26 -1.04692 0.00000 -0.00028 0.00007 -0.00021 -1.04713 D27 -3.06808 0.00000 -0.00008 -0.00005 -0.00013 -3.06821 D28 -1.03049 0.00001 -0.00006 -0.00014 -0.00020 -1.03069 D29 3.13100 0.00001 -0.00003 -0.00019 -0.00022 3.13078 D30 1.08279 -0.00001 -0.00011 -0.00022 -0.00033 1.08246 D31 1.05261 0.00002 -0.00011 -0.00009 -0.00020 1.05242 D32 -1.06909 0.00002 -0.00007 -0.00014 -0.00021 -1.06930 D33 -3.11729 0.00001 -0.00016 -0.00017 -0.00032 -3.11761 D34 3.14158 0.00000 -0.00028 -0.00009 -0.00037 3.14121 D35 1.01988 0.00000 -0.00025 -0.00014 -0.00038 1.01949 D36 -1.02833 -0.00002 -0.00033 -0.00016 -0.00049 -1.02882 D37 1.03081 -0.00001 -0.00053 0.00009 -0.00044 1.03038 D38 -1.08879 0.00000 -0.00037 0.00012 -0.00026 -1.08905 D39 -3.13597 -0.00001 -0.00052 0.00015 -0.00038 -3.13635 D40 3.13654 0.00000 -0.00043 -0.00004 -0.00046 3.13607 D41 1.01693 0.00001 -0.00027 -0.00001 -0.00028 1.01665 D42 -1.03025 -0.00001 -0.00042 0.00002 -0.00040 -1.03065 D43 -1.03094 0.00000 -0.00055 0.00015 -0.00040 -1.03134 D44 3.13264 0.00001 -0.00040 0.00018 -0.00022 3.13242 D45 1.08546 -0.00001 -0.00055 0.00021 -0.00034 1.08512 D46 -1.02494 -0.00001 -0.00023 -0.00001 -0.00024 -1.02518 D47 3.11971 -0.00001 -0.00028 0.00012 -0.00016 3.11955 D48 0.99614 -0.00002 -0.00022 -0.00005 -0.00027 0.99588 D49 -3.13612 0.00000 -0.00034 0.00006 -0.00028 -3.13640 D50 1.00853 0.00000 -0.00038 0.00019 -0.00020 1.00833 D51 -1.11504 -0.00002 -0.00032 0.00002 -0.00030 -1.11534 D52 1.04738 0.00002 -0.00018 0.00014 -0.00004 1.04734 D53 -1.09115 0.00002 -0.00023 0.00027 0.00004 -1.09112 D54 3.06846 0.00001 -0.00016 0.00010 -0.00007 3.06840 D55 -3.12981 0.00000 -0.00022 -0.00023 -0.00044 -3.13025 D56 -1.08148 0.00000 -0.00016 -0.00025 -0.00041 -1.08190 D57 1.03157 -0.00001 -0.00015 -0.00024 -0.00039 1.03119 D58 1.07025 0.00000 -0.00031 -0.00016 -0.00046 1.06978 D59 3.11857 0.00000 -0.00026 -0.00018 -0.00043 3.11813 D60 -1.05156 0.00000 -0.00024 -0.00016 -0.00041 -1.05197 D61 -1.01884 0.00001 -0.00024 -0.00003 -0.00027 -1.01911 D62 1.02948 0.00001 -0.00019 -0.00005 -0.00024 1.02924 D63 -3.14064 0.00001 -0.00018 -0.00003 -0.00022 -3.14086 D64 -0.00055 0.00000 0.00041 -0.00006 0.00035 -0.00019 D65 2.12311 0.00001 0.00060 -0.00017 0.00043 2.12355 D66 -2.11905 0.00000 0.00038 -0.00008 0.00030 -2.11876 D67 -2.12431 0.00001 0.00054 -0.00015 0.00039 -2.12392 D68 -0.00065 0.00001 0.00073 -0.00026 0.00047 -0.00018 D69 2.04037 0.00000 0.00050 -0.00017 0.00033 2.04071 D70 2.11813 0.00000 0.00016 0.00008 0.00024 2.11837 D71 -2.04140 0.00001 0.00035 -0.00003 0.00032 -2.04108 D72 -0.00038 0.00000 0.00013 0.00006 0.00019 -0.00019 D73 2.09103 0.00001 0.00000 0.00024 0.00024 2.09127 D74 -1.06939 0.00000 0.00050 -0.00051 0.00000 -1.06939 D75 -2.05778 0.00001 -0.00008 0.00038 0.00030 -2.05748 D76 1.06499 0.00000 0.00042 -0.00036 0.00006 1.06505 D77 0.01330 0.00001 0.00021 0.00016 0.00037 0.01367 D78 3.13607 0.00000 0.00071 -0.00058 0.00013 3.13620 D79 -2.09026 0.00000 -0.00046 -0.00024 -0.00070 -2.09096 D80 1.06976 0.00002 0.00041 -0.00061 -0.00021 1.06955 D81 -0.01264 -0.00001 -0.00043 -0.00027 -0.00070 -0.01334 D82 -3.13581 0.00001 0.00044 -0.00064 -0.00020 -3.13601 D83 2.05869 -0.00002 -0.00058 -0.00032 -0.00090 2.05779 D84 -1.06448 0.00000 0.00029 -0.00069 -0.00040 -1.06488 D85 -0.00091 0.00001 0.00034 0.00024 0.00058 -0.00034 D86 2.11380 0.00001 0.00043 0.00028 0.00072 2.11451 D87 -2.10130 0.00000 0.00029 0.00028 0.00057 -2.10073 D88 -2.11591 0.00000 0.00040 0.00026 0.00066 -2.11524 D89 -0.00120 0.00001 0.00049 0.00031 0.00080 -0.00040 D90 2.06689 0.00000 0.00035 0.00031 0.00066 2.06755 D91 2.09925 0.00001 0.00038 0.00028 0.00066 2.09990 D92 -2.06923 0.00001 0.00048 0.00032 0.00080 -2.06843 D93 -0.00114 0.00000 0.00033 0.00032 0.00065 -0.00049 D94 -0.02195 -0.00002 -0.00049 -0.00034 -0.00083 -0.02278 D95 3.13488 -0.00001 -0.00090 0.00026 -0.00064 3.13424 D96 0.02168 0.00002 0.00058 0.00039 0.00097 0.02264 D97 -3.13482 0.00000 -0.00012 0.00069 0.00057 -3.13425 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001798 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-2.483457D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5263 -DE/DX = 0.0002 ! ! R2 R(1,4) 1.5228 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.1213 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1199 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5281 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1216 -DE/DX = 0.0 ! ! R7 R(2,18) 1.5275 -DE/DX = 0.0002 ! ! R8 R(3,4) 1.5263 -DE/DX = 0.0001 ! ! R9 R(3,11) 1.5278 -DE/DX = 0.0001 ! ! R10 R(3,13) 1.1216 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5277 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1212 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1199 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1217 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5459 -DE/DX = 0.0 ! ! R16 R(9,21) 1.5119 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1217 -DE/DX = 0.0 ! ! R18 R(11,22) 1.5118 -DE/DX = 0.0 ! ! R19 R(15,16) 1.1199 -DE/DX = 0.0 ! ! R20 R(15,17) 1.1201 -DE/DX = 0.0 ! ! R21 R(15,18) 1.5236 -DE/DX = -0.0001 ! ! R22 R(18,19) 1.12 -DE/DX = 0.0 ! ! R23 R(18,20) 1.1201 -DE/DX = 0.0 ! ! R24 R(21,23) 1.3983 -DE/DX = 0.0 ! ! R25 R(21,24) 1.22 -DE/DX = -0.0001 ! ! R26 R(22,23) 1.3983 -DE/DX = 0.0 ! ! R27 R(22,25) 1.22 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 110.1595 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.4393 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.1463 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.3063 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.3177 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.4187 -DE/DX = 0.0 ! ! A7 A(1,2,9) 109.926 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.0154 -DE/DX = 0.0 ! ! A9 A(1,2,18) 108.9625 -DE/DX = 0.0 ! ! A10 A(9,2,14) 109.4939 -DE/DX = 0.0 ! ! A11 A(9,2,18) 107.9588 -DE/DX = 0.0 ! ! A12 A(14,2,18) 110.4537 -DE/DX = 0.0 ! ! A13 A(4,3,11) 109.9269 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.0122 -DE/DX = 0.0 ! ! A15 A(4,3,15) 108.9522 -DE/DX = 0.0 ! ! A16 A(11,3,13) 109.4924 -DE/DX = 0.0 ! ! A17 A(11,3,15) 107.9701 -DE/DX = 0.0 ! ! A18 A(13,3,15) 110.4567 -DE/DX = 0.0 ! ! A19 A(1,4,3) 110.1574 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.3093 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.3181 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.4427 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.1399 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.4203 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.8186 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.6764 -DE/DX = 0.0 ! ! A27 A(2,9,21) 113.1591 -DE/DX = 0.0 ! ! A28 A(10,9,11) 111.2313 -DE/DX = 0.0 ! ! A29 A(10,9,21) 108.711 -DE/DX = 0.0 ! ! A30 A(11,9,21) 104.1478 -DE/DX = 0.0 ! ! A31 A(3,11,9) 109.6737 -DE/DX = 0.0 ! ! A32 A(3,11,12) 109.8114 -DE/DX = 0.0 ! ! A33 A(3,11,22) 113.1515 -DE/DX = 0.0 ! ! A34 A(9,11,12) 111.2393 -DE/DX = 0.0 ! ! A35 A(9,11,22) 104.1495 -DE/DX = 0.0 ! ! A36 A(12,11,22) 108.7198 -DE/DX = 0.0 ! ! A37 A(3,15,16) 109.6605 -DE/DX = 0.0 ! ! A38 A(3,15,17) 109.0149 -DE/DX = 0.0 ! ! A39 A(3,15,18) 110.1232 -DE/DX = 0.0 ! ! A40 A(16,15,17) 107.4309 -DE/DX = 0.0 ! ! A41 A(16,15,18) 110.3149 -DE/DX = 0.0 ! ! A42 A(17,15,18) 110.245 -DE/DX = 0.0 ! ! A43 A(2,18,15) 110.1244 -DE/DX = 0.0 ! ! A44 A(2,18,19) 109.6456 -DE/DX = 0.0 ! ! A45 A(2,18,20) 109.0214 -DE/DX = 0.0 ! ! A46 A(15,18,19) 110.3171 -DE/DX = 0.0 ! ! A47 A(15,18,20) 110.2515 -DE/DX = 0.0 ! ! A48 A(19,18,20) 107.4293 -DE/DX = 0.0 ! ! A49 A(9,21,23) 111.0522 -DE/DX = 0.0 ! ! A50 A(9,21,24) 133.2079 -DE/DX = 0.0 ! ! A51 A(23,21,24) 115.7322 -DE/DX = 0.0 ! ! A52 A(11,22,23) 111.0513 -DE/DX = 0.0 ! ! A53 A(11,22,25) 133.2114 -DE/DX = 0.0 ! ! A54 A(23,22,25) 115.73 -DE/DX = 0.0 ! ! A55 A(21,23,22) 109.5841 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -59.0002 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -179.6524 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) 59.1214 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 62.4396 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -58.2127 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) -179.4388 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 179.7342 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 59.082 -DE/DX = 0.0 ! ! D9 D(6,1,2,18) -62.1442 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0409 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.886 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.5958 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.9628 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.036 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.4823 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.523 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.5501 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0319 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -178.7181 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 58.7565 -DE/DX = 0.0 ! ! D21 D(1,2,9,21) -57.0474 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) -57.7518 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) 179.7228 -DE/DX = 0.0 ! ! D24 D(14,2,9,21) 63.9189 -DE/DX = 0.0 ! ! D25 D(18,2,9,10) 62.5414 -DE/DX = 0.0 ! ! D26 D(18,2,9,11) -59.984 -DE/DX = 0.0 ! ! D27 D(18,2,9,21) -175.7879 -DE/DX = 0.0 ! ! D28 D(1,2,18,15) -59.0426 -DE/DX = 0.0 ! ! D29 D(1,2,18,19) 179.393 -DE/DX = 0.0 ! ! D30 D(1,2,18,20) 62.0395 -DE/DX = 0.0 ! ! D31 D(9,2,18,15) 60.3104 -DE/DX = 0.0 ! ! D32 D(9,2,18,19) -61.2541 -DE/DX = 0.0 ! ! D33 D(9,2,18,20) -178.6076 -DE/DX = 0.0 ! ! D34 D(14,2,18,15) 179.9991 -DE/DX = 0.0 ! ! D35 D(14,2,18,19) 58.4347 -DE/DX = 0.0 ! ! D36 D(14,2,18,20) -58.9188 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 59.0613 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -62.3831 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -179.678 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) 179.7103 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) 58.2659 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) -59.0291 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -59.0683 -DE/DX = 0.0 ! ! D44 D(15,3,4,7) 179.4872 -DE/DX = 0.0 ! ! D45 D(15,3,4,8) 62.1923 -DE/DX = 0.0 ! ! D46 D(4,3,11,9) -58.7247 -DE/DX = 0.0 ! ! D47 D(4,3,11,12) 178.7464 -DE/DX = 0.0 ! ! D48 D(4,3,11,22) 57.0749 -DE/DX = 0.0 ! ! D49 D(13,3,11,9) -179.6867 -DE/DX = 0.0 ! ! D50 D(13,3,11,12) 57.7844 -DE/DX = 0.0 ! ! D51 D(13,3,11,22) -63.8871 -DE/DX = 0.0 ! ! D52 D(15,3,11,9) 60.0105 -DE/DX = 0.0 ! ! D53 D(15,3,11,12) -62.5184 -DE/DX = 0.0 ! ! D54 D(15,3,11,22) 175.8101 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) -179.3247 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) -61.9645 -DE/DX = 0.0 ! ! D57 D(4,3,15,18) 59.1047 -DE/DX = 0.0 ! ! D58 D(11,3,15,16) 61.3206 -DE/DX = 0.0 ! ! D59 D(11,3,15,17) 178.6808 -DE/DX = 0.0 ! ! D60 D(11,3,15,18) -60.25 -DE/DX = 0.0 ! ! D61 D(13,3,15,16) -58.3751 -DE/DX = 0.0 ! ! D62 D(13,3,15,17) 58.9851 -DE/DX = 0.0 ! ! D63 D(13,3,15,18) -179.9457 -DE/DX = 0.0 ! ! D64 D(2,9,11,3) -0.0313 -DE/DX = 0.0 ! ! D65 D(2,9,11,12) 121.6455 -DE/DX = 0.0 ! ! D66 D(2,9,11,22) -121.4128 -DE/DX = 0.0 ! ! D67 D(10,9,11,3) -121.7137 -DE/DX = 0.0 ! ! D68 D(10,9,11,12) -0.037 -DE/DX = 0.0 ! ! D69 D(10,9,11,22) 116.9047 -DE/DX = 0.0 ! ! D70 D(21,9,11,3) 121.3597 -DE/DX = 0.0 ! ! D71 D(21,9,11,12) -116.9636 -DE/DX = 0.0 ! ! D72 D(21,9,11,22) -0.0219 -DE/DX = 0.0 ! ! D73 D(2,9,21,23) 119.8072 -DE/DX = 0.0 ! ! D74 D(2,9,21,24) -61.2713 -DE/DX = 0.0 ! ! D75 D(10,9,21,23) -117.9021 -DE/DX = 0.0 ! ! D76 D(10,9,21,24) 61.0194 -DE/DX = 0.0 ! ! D77 D(11,9,21,23) 0.7621 -DE/DX = 0.0 ! ! D78 D(11,9,21,24) 179.6836 -DE/DX = 0.0 ! ! D79 D(3,11,22,23) -119.7629 -DE/DX = 0.0 ! ! D80 D(3,11,22,25) 61.2925 -DE/DX = 0.0 ! ! D81 D(9,11,22,23) -0.724 -DE/DX = 0.0 ! ! D82 D(9,11,22,25) -179.6686 -DE/DX = 0.0 ! ! D83 D(12,11,22,23) 117.9545 -DE/DX = 0.0 ! ! D84 D(12,11,22,25) -60.9902 -DE/DX = 0.0 ! ! D85 D(3,15,18,2) -0.0523 -DE/DX = 0.0 ! ! D86 D(3,15,18,19) 121.1115 -DE/DX = 0.0 ! ! D87 D(3,15,18,20) -120.3956 -DE/DX = 0.0 ! ! D88 D(16,15,18,2) -121.2326 -DE/DX = 0.0 ! ! D89 D(16,15,18,19) -0.0687 -DE/DX = 0.0 ! ! D90 D(16,15,18,20) 118.4242 -DE/DX = 0.0 ! ! D91 D(17,15,18,2) 120.2779 -DE/DX = 0.0 ! ! D92 D(17,15,18,19) -118.5582 -DE/DX = 0.0 ! ! D93 D(17,15,18,20) -0.0653 -DE/DX = 0.0 ! ! D94 D(9,21,23,22) -1.2574 -DE/DX = 0.0 ! ! D95 D(24,21,23,22) 179.6152 -DE/DX = 0.0 ! ! D96 D(11,22,23,21) 1.242 -DE/DX = 0.0 ! ! D97 D(25,22,23,21) -179.6118 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684032 -0.095819 -0.038486 2 6 0 0.833260 0.048184 0.042487 3 6 0 -0.278878 2.370315 0.027879 4 6 0 -1.341788 1.277550 -0.047731 5 1 0 -0.955990 -0.663771 -0.966229 6 1 0 -1.043575 -0.693286 0.837850 7 1 0 -1.949376 1.411782 -0.980466 8 1 0 -2.037695 1.381291 0.823547 9 6 0 1.344077 0.855930 -1.149813 10 1 0 2.461470 0.940751 -1.101014 11 6 0 0.676643 2.250277 -1.158224 12 1 0 1.443175 3.067983 -1.113173 13 1 0 -0.765602 3.380695 0.015593 14 1 0 1.315496 -0.964406 0.042760 15 6 0 0.533504 2.184545 1.308250 16 1 0 1.309827 2.988387 1.381891 17 1 0 -0.147003 2.293385 2.191256 18 6 0 1.192191 0.810677 1.316425 19 1 0 2.304799 0.913307 1.392984 20 1 0 0.847795 0.220870 2.204188 21 6 0 0.961079 0.254862 -2.483142 22 6 0 -0.024987 2.316092 -2.495764 23 8 0 0.183817 1.144927 -3.230655 24 8 0 1.206224 -0.813294 -3.019126 25 8 0 -0.700282 3.171781 -3.043566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526260 0.000000 3 C 2.500075 2.574754 0.000000 4 C 1.522784 2.500063 1.526313 0.000000 5 H 1.121266 2.173891 3.263803 2.182019 0.000000 6 H 1.119912 2.169076 3.259827 2.181142 1.806445 7 H 2.182037 3.263265 2.173961 1.121239 2.301074 8 H 2.181137 3.260309 2.169031 1.119899 2.925007 9 C 2.500821 1.528060 2.512828 2.933636 2.762880 10 H 3.478165 2.180674 3.290526 3.960759 3.777789 11 C 2.934182 2.513056 1.527832 2.500692 3.345748 12 H 3.961011 3.290400 2.180415 3.478051 4.438871 13 H 3.477891 3.696311 1.121569 2.181563 4.166285 14 H 2.181549 1.121556 3.696297 3.477889 2.503615 15 C 2.914816 2.501210 1.527686 2.485568 3.937607 16 H 3.937674 3.265871 2.177004 3.464368 4.897535 17 H 3.311864 3.258689 2.168758 2.733586 4.401016 18 C 2.485505 1.527464 2.501373 2.915466 3.463985 19 H 3.464182 2.176628 3.265237 3.937757 4.322708 20 H 2.734296 2.168637 3.259729 3.313908 3.753369 21 C 2.967442 2.537292 3.509681 3.504328 2.611525 22 C 3.505691 3.510372 2.536961 2.967389 3.476468 23 O 3.533066 3.512560 3.511937 3.532147 3.114189 24 O 3.601674 3.202299 4.650283 4.437700 2.985282 25 O 4.439368 4.651057 3.202140 3.602037 4.369460 6 7 8 9 10 6 H 0.000000 7 H 2.925417 0.000000 8 H 2.300511 1.806431 0.000000 9 C 3.471564 3.344321 3.950511 0.000000 10 H 4.326039 4.437563 4.913298 1.121670 0.000000 11 C 3.950700 2.762363 3.471338 1.545880 2.214439 12 H 4.913000 3.777568 4.325769 2.214575 2.358430 13 H 4.165417 2.504011 2.503722 3.490466 4.196920 14 H 2.504174 4.165651 4.166030 2.176389 2.500220 15 C 3.315173 3.464113 2.737009 2.909350 3.326955 16 H 4.403317 4.323057 3.755051 3.310298 3.418174 17 H 3.399376 3.753078 2.505446 3.930947 4.412799 18 C 2.736712 3.937827 3.316729 2.471325 2.733496 19 H 3.755120 4.896912 4.404603 2.718841 2.499065 20 H 2.505962 4.402779 3.402763 3.449482 3.747871 21 C 3.993320 3.473794 4.603876 1.511865 2.152184 22 C 4.605090 2.610972 3.992827 2.412051 3.165337 23 O 4.630146 3.112085 4.628988 2.399922 3.124862 24 O 4.466795 4.366338 5.486834 2.509909 2.886429 25 O 5.488350 2.985668 4.466441 3.623378 4.329859 11 12 13 14 15 11 C 0.000000 12 H 1.121715 0.000000 13 H 2.176181 2.500120 0.000000 14 H 3.490656 4.196742 4.817842 0.000000 15 C 2.471498 2.733359 2.188473 3.482652 0.000000 16 H 2.719911 2.499892 2.515568 4.173472 1.119938 17 H 3.449532 3.748056 2.509665 4.167510 1.120106 18 C 2.908974 3.325864 3.482831 2.188229 1.523630 19 H 3.308632 3.415530 4.172837 2.515478 2.181906 20 H 3.931107 4.411963 4.168632 2.509063 2.181170 21 C 2.412052 3.165894 4.358433 2.827084 4.275646 22 C 1.511829 2.152301 2.826447 4.359204 3.847042 23 O 2.399926 3.125357 4.054402 4.055271 4.669554 24 O 3.623380 4.330487 5.539599 3.067559 5.307143 25 O 2.509902 2.886451 3.066980 5.540470 4.629813 16 17 18 19 20 16 H 0.000000 17 H 1.805673 0.000000 18 C 2.181867 2.181099 0.000000 19 H 2.301314 2.924584 1.119951 0.000000 20 H 2.923832 2.298936 1.120091 1.805653 0.000000 21 C 4.746816 5.218565 3.846954 4.154935 4.688822 22 C 4.155709 4.688663 4.275579 4.745320 5.219315 23 O 5.093311 5.552073 4.669526 5.092175 5.552681 24 O 5.816568 6.215365 4.629739 4.863613 5.336757 25 O 4.864036 5.336765 5.307145 5.814997 6.216377 21 22 23 24 25 21 C 0.000000 22 C 2.284985 0.000000 23 O 1.398259 1.398317 0.000000 24 O 1.219972 3.403358 2.219164 0.000000 25 O 3.403324 1.219965 2.219182 4.417712 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971664 0.761858 1.440988 2 6 0 -1.053283 1.287213 0.010320 3 6 0 -1.052199 -1.287541 0.011355 4 6 0 -0.970417 -0.760926 1.441606 5 1 0 -0.040694 1.151941 1.929218 6 1 0 -1.844583 1.150243 2.025258 7 1 0 -0.038545 -1.149132 1.929546 8 1 0 -1.842363 -1.150266 2.026669 9 6 0 0.134401 0.772770 -0.801913 10 1 0 0.085248 1.178754 -1.846376 11 6 0 0.134692 -0.773110 -0.801616 12 1 0 0.085018 -1.179675 -1.845877 13 1 0 -1.045798 -2.409088 0.014337 14 1 0 -1.047659 2.408753 0.012311 15 6 0 -2.331380 -0.762633 -0.638256 16 1 0 -2.409561 -1.152317 -1.685297 17 1 0 -3.215081 -1.149866 -0.069257 18 6 0 -2.331554 0.760996 -0.639501 19 1 0 -2.408569 1.148997 -1.687268 20 1 0 -3.215943 1.149068 -0.072173 21 6 0 1.471127 1.142672 -0.200189 22 6 0 1.471745 -1.142313 -0.200280 23 8 0 2.213402 0.000403 0.115055 24 8 0 2.013291 2.209196 0.038381 25 8 0 2.014523 -2.208516 0.038294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2659219 0.8639966 0.6522929 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58989 -1.47922 -1.45224 -1.37223 -1.21949 Alpha occ. eigenvalues -- -1.21610 -1.18065 -0.97938 -0.89438 -0.88146 Alpha occ. eigenvalues -- -0.86177 -0.79408 -0.69672 -0.68828 -0.66768 Alpha occ. eigenvalues -- -0.64999 -0.63239 -0.60187 -0.59647 -0.56616 Alpha occ. eigenvalues -- -0.55833 -0.55253 -0.52153 -0.50590 -0.50415 Alpha occ. eigenvalues -- -0.50234 -0.50105 -0.49355 -0.46449 -0.45840 Alpha occ. eigenvalues -- -0.43567 -0.43076 -0.42247 -0.42184 -0.41622 Alpha virt. eigenvalues -- 0.01035 0.03638 0.05645 0.07852 0.09183 Alpha virt. eigenvalues -- 0.09250 0.09965 0.11524 0.11942 0.12451 Alpha virt. eigenvalues -- 0.12494 0.12607 0.12767 0.13351 0.13878 Alpha virt. eigenvalues -- 0.14134 0.14442 0.14753 0.15011 0.16004 Alpha virt. eigenvalues -- 0.16281 0.16643 0.16805 0.16938 0.17114 Alpha virt. eigenvalues -- 0.17205 0.18988 0.22153 0.22568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164431 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.088531 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.088600 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164438 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.904956 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.905588 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 0.904963 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.905591 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136442 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861368 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.136425 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861348 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 0.884849 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.884853 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.155981 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.915133 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.906695 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156015 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 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 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.915157 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.906684 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.695232 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.695225 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.248919 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.256303 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.000000 20 H 0.000000 21 C 0.000000 22 C 0.000000 23 O 0.000000 24 O 0.000000 25 O 6.256273 Mulliken charges: 1 1 C -0.164431 2 C -0.088531 3 C -0.088600 4 C -0.164438 5 H 0.095044 6 H 0.094412 7 H 0.095037 8 H 0.094409 9 C -0.136442 10 H 0.138632 11 C -0.136425 12 H 0.138652 13 H 0.115151 14 H 0.115147 15 C -0.155981 16 H 0.084867 17 H 0.093305 18 C -0.156015 19 H 0.084843 20 H 0.093316 21 C 0.304768 22 C 0.304775 23 O -0.248919 24 O -0.256303 25 O -0.256273 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025025 2 C 0.026617 3 C 0.026551 4 C 0.025008 9 C 0.002190 11 C 0.002228 15 C 0.022191 18 C 0.022143 21 C 0.304768 22 C 0.304775 23 O -0.248919 24 O -0.256303 25 O -0.256273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2532 Y= -0.0016 Z= -1.6476 Tot= 5.5056 N-N= 4.964254446262D+02 E-N=-8.918276225356D+02 KE=-4.903161672367D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RAM1|ZDO|C10H12O3|KL1713|16-Oct-20 15|0||# opt freq am1 geom=connectivity integral=grid=ultrafine||am1sem i_optfreq_endo_product4||0,1|C,-0.6840322347,-0.0958194115,-0.03848584 76|C,0.8332603415,0.0481838577,0.0424865399|C,-0.2788782359,2.37031541 74,0.027878583|C,-1.3417883527,1.2775501156,-0.0477311706|H,-0.9559898 07,-0.6637713301,-0.9662290846|H,-1.0435751746,-0.6932864432,0.8378496 915|H,-1.9493760224,1.4117822718,-0.9804663238|H,-2.0376950239,1.38129 07985,0.8235468993|C,1.3440773645,0.8559298802,-1.149813214|H,2.461470 2451,0.9407506414,-1.1010142182|C,0.6766434313,2.2502772817,-1.1582244 098|H,1.4431754672,3.0679830424,-1.113173033|H,-0.7656022035,3.3806946 649,0.0155927067|H,1.3154957109,-0.9644056551,0.0427601079|C,0.5335042 979,2.1845451293,1.3082495753|H,1.3098271726,2.9883867516,1.3818909531 |H,-0.1470034588,2.2933849211,2.1912559867|C,1.192190942,0.8106771378, 1.3164252816|H,2.3047992152,0.9133071039,1.3929837861|H,0.8477947458,0 .2208703649,2.2041883153|C,0.9610788829,0.2548616395,-2.4831419577|C,- 0.024986753,2.3160917711,-2.4957636668|O,0.1838170556,1.1449272786,-3. 2306545693|O,1.2062236272,-0.8132940758,-3.0191259372|O,-0.7002816835, 3.1717810562,-3.0435663738||Version=EM64W-G09RevD.01|State=1-A|HF=-0.2 138726|RMSD=2.555e-009|RMSF=4.543e-005|Dipole=0.584228,0.2922364,2.065 2012|PG=C01 [X(C10H12O3)]||@ WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 12:21:16 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\am1semi_optfreq_endo_product4.chk" ----------------------------- am1semi_optfreq_endo_product4 ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6840322347,-0.0958194115,-0.0384858476 C,0,0.8332603415,0.0481838577,0.0424865399 C,0,-0.2788782359,2.3703154174,0.027878583 C,0,-1.3417883527,1.2775501156,-0.0477311706 H,0,-0.955989807,-0.6637713301,-0.9662290846 H,0,-1.0435751746,-0.6932864432,0.8378496915 H,0,-1.9493760224,1.4117822718,-0.9804663238 H,0,-2.0376950239,1.3812907985,0.8235468993 C,0,1.3440773645,0.8559298802,-1.149813214 H,0,2.4614702451,0.9407506414,-1.1010142182 C,0,0.6766434313,2.2502772817,-1.1582244098 H,0,1.4431754672,3.0679830424,-1.113173033 H,0,-0.7656022035,3.3806946649,0.0155927067 H,0,1.3154957109,-0.9644056551,0.0427601079 C,0,0.5335042979,2.1845451293,1.3082495753 H,0,1.3098271726,2.9883867516,1.3818909531 H,0,-0.1470034588,2.2933849211,2.1912559867 C,0,1.192190942,0.8106771378,1.3164252816 H,0,2.3047992152,0.9133071039,1.3929837861 H,0,0.8477947458,0.2208703649,2.2041883153 C,0,0.9610788829,0.2548616395,-2.4831419577 C,0,-0.024986753,2.3160917711,-2.4957636668 O,0,0.1838170556,1.1449272786,-3.2306545693 O,0,1.2062236272,-0.8132940758,-3.0191259372 O,0,-0.7002816835,3.1717810562,-3.0435663738 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5263 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5228 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1213 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1199 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5281 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1216 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.5275 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5263 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5278 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.1216 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5277 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1212 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1199 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1217 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.5459 calculate D2E/DX2 analytically ! ! R16 R(9,21) 1.5119 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1217 calculate D2E/DX2 analytically ! ! R18 R(11,22) 1.5118 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.1199 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.1201 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.5236 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.12 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.1201 calculate D2E/DX2 analytically ! ! R24 R(21,23) 1.3983 calculate D2E/DX2 analytically ! ! R25 R(21,24) 1.22 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.3983 calculate D2E/DX2 analytically ! ! R27 R(22,25) 1.22 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.1595 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4393 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.1463 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.3063 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.3177 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.4187 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 109.926 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.0154 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 108.9625 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 109.4939 calculate D2E/DX2 analytically ! ! A11 A(9,2,18) 107.9588 calculate D2E/DX2 analytically ! ! A12 A(14,2,18) 110.4537 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 109.9269 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.0122 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 108.9522 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 109.4924 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 107.9701 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 110.4567 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 110.1574 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.3093 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.3181 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.4427 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.1399 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.4203 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 109.8186 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 109.6764 calculate D2E/DX2 analytically ! ! A27 A(2,9,21) 113.1591 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 111.2313 calculate D2E/DX2 analytically ! ! A29 A(10,9,21) 108.711 calculate D2E/DX2 analytically ! ! A30 A(11,9,21) 104.1478 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 109.6737 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 109.8114 calculate D2E/DX2 analytically ! ! A33 A(3,11,22) 113.1515 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 111.2393 calculate D2E/DX2 analytically ! ! A35 A(9,11,22) 104.1495 calculate D2E/DX2 analytically ! ! A36 A(12,11,22) 108.7198 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 109.6605 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 109.0149 calculate D2E/DX2 analytically ! ! A39 A(3,15,18) 110.1232 calculate D2E/DX2 analytically ! ! A40 A(16,15,17) 107.4309 calculate D2E/DX2 analytically ! ! A41 A(16,15,18) 110.3149 calculate D2E/DX2 analytically ! ! A42 A(17,15,18) 110.245 calculate D2E/DX2 analytically ! ! A43 A(2,18,15) 110.1244 calculate D2E/DX2 analytically ! ! A44 A(2,18,19) 109.6456 calculate D2E/DX2 analytically ! ! A45 A(2,18,20) 109.0214 calculate D2E/DX2 analytically ! ! A46 A(15,18,19) 110.3171 calculate D2E/DX2 analytically ! ! A47 A(15,18,20) 110.2515 calculate D2E/DX2 analytically ! ! A48 A(19,18,20) 107.4293 calculate D2E/DX2 analytically ! ! A49 A(9,21,23) 111.0522 calculate D2E/DX2 analytically ! ! A50 A(9,21,24) 133.2079 calculate D2E/DX2 analytically ! ! A51 A(23,21,24) 115.7322 calculate D2E/DX2 analytically ! ! A52 A(11,22,23) 111.0513 calculate D2E/DX2 analytically ! ! A53 A(11,22,25) 133.2114 calculate D2E/DX2 analytically ! ! A54 A(23,22,25) 115.73 calculate D2E/DX2 analytically ! ! A55 A(21,23,22) 109.5841 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -59.0002 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -179.6524 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,18) 59.1214 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 62.4396 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -58.2127 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,18) -179.4388 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 179.7342 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 59.082 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,18) -62.1442 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0409 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.886 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.5958 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.9628 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.036 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 118.4823 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.523 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -118.5501 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0319 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -178.7181 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 58.7565 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,21) -57.0474 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) -57.7518 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) 179.7228 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,21) 63.9189 calculate D2E/DX2 analytically ! ! D25 D(18,2,9,10) 62.5414 calculate D2E/DX2 analytically ! ! D26 D(18,2,9,11) -59.984 calculate D2E/DX2 analytically ! ! D27 D(18,2,9,21) -175.7879 calculate D2E/DX2 analytically ! ! D28 D(1,2,18,15) -59.0426 calculate D2E/DX2 analytically ! ! D29 D(1,2,18,19) 179.393 calculate D2E/DX2 analytically ! ! D30 D(1,2,18,20) 62.0395 calculate D2E/DX2 analytically ! ! D31 D(9,2,18,15) 60.3104 calculate D2E/DX2 analytically ! ! D32 D(9,2,18,19) -61.2541 calculate D2E/DX2 analytically ! ! D33 D(9,2,18,20) -178.6076 calculate D2E/DX2 analytically ! ! D34 D(14,2,18,15) 179.9991 calculate D2E/DX2 analytically ! ! D35 D(14,2,18,19) 58.4347 calculate D2E/DX2 analytically ! ! D36 D(14,2,18,20) -58.9188 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 59.0613 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -62.3831 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -179.678 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) 179.7103 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 58.2659 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) -59.0291 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -59.0683 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,7) 179.4872 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,8) 62.1923 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,9) -58.7247 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,12) 178.7464 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,22) 57.0749 calculate D2E/DX2 analytically ! ! D49 D(13,3,11,9) -179.6867 calculate D2E/DX2 analytically ! ! D50 D(13,3,11,12) 57.7844 calculate D2E/DX2 analytically ! ! D51 D(13,3,11,22) -63.8871 calculate D2E/DX2 analytically ! ! D52 D(15,3,11,9) 60.0105 calculate D2E/DX2 analytically ! ! D53 D(15,3,11,12) -62.5184 calculate D2E/DX2 analytically ! ! D54 D(15,3,11,22) 175.8101 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) -179.3247 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) -61.9645 calculate D2E/DX2 analytically ! ! D57 D(4,3,15,18) 59.1047 calculate D2E/DX2 analytically ! ! D58 D(11,3,15,16) 61.3206 calculate D2E/DX2 analytically ! ! D59 D(11,3,15,17) 178.6808 calculate D2E/DX2 analytically ! ! D60 D(11,3,15,18) -60.25 calculate D2E/DX2 analytically ! ! D61 D(13,3,15,16) -58.3751 calculate D2E/DX2 analytically ! ! D62 D(13,3,15,17) 58.9851 calculate D2E/DX2 analytically ! ! D63 D(13,3,15,18) -179.9457 calculate D2E/DX2 analytically ! ! D64 D(2,9,11,3) -0.0313 calculate D2E/DX2 analytically ! ! D65 D(2,9,11,12) 121.6455 calculate D2E/DX2 analytically ! ! D66 D(2,9,11,22) -121.4128 calculate D2E/DX2 analytically ! ! D67 D(10,9,11,3) -121.7137 calculate D2E/DX2 analytically ! ! D68 D(10,9,11,12) -0.037 calculate D2E/DX2 analytically ! ! D69 D(10,9,11,22) 116.9047 calculate D2E/DX2 analytically ! ! D70 D(21,9,11,3) 121.3597 calculate D2E/DX2 analytically ! ! D71 D(21,9,11,12) -116.9636 calculate D2E/DX2 analytically ! ! D72 D(21,9,11,22) -0.0219 calculate D2E/DX2 analytically ! ! D73 D(2,9,21,23) 119.8072 calculate D2E/DX2 analytically ! ! D74 D(2,9,21,24) -61.2713 calculate D2E/DX2 analytically ! ! D75 D(10,9,21,23) -117.9021 calculate D2E/DX2 analytically ! ! D76 D(10,9,21,24) 61.0194 calculate D2E/DX2 analytically ! ! D77 D(11,9,21,23) 0.7621 calculate D2E/DX2 analytically ! ! D78 D(11,9,21,24) 179.6836 calculate D2E/DX2 analytically ! ! D79 D(3,11,22,23) -119.7629 calculate D2E/DX2 analytically ! ! D80 D(3,11,22,25) 61.2925 calculate D2E/DX2 analytically ! ! D81 D(9,11,22,23) -0.724 calculate D2E/DX2 analytically ! ! D82 D(9,11,22,25) -179.6686 calculate D2E/DX2 analytically ! ! D83 D(12,11,22,23) 117.9545 calculate D2E/DX2 analytically ! ! D84 D(12,11,22,25) -60.9902 calculate D2E/DX2 analytically ! ! D85 D(3,15,18,2) -0.0523 calculate D2E/DX2 analytically ! ! D86 D(3,15,18,19) 121.1115 calculate D2E/DX2 analytically ! ! D87 D(3,15,18,20) -120.3956 calculate D2E/DX2 analytically ! ! D88 D(16,15,18,2) -121.2326 calculate D2E/DX2 analytically ! ! D89 D(16,15,18,19) -0.0687 calculate D2E/DX2 analytically ! ! D90 D(16,15,18,20) 118.4242 calculate D2E/DX2 analytically ! ! D91 D(17,15,18,2) 120.2779 calculate D2E/DX2 analytically ! ! D92 D(17,15,18,19) -118.5582 calculate D2E/DX2 analytically ! ! D93 D(17,15,18,20) -0.0653 calculate D2E/DX2 analytically ! ! D94 D(9,21,23,22) -1.2574 calculate D2E/DX2 analytically ! ! D95 D(24,21,23,22) 179.6152 calculate D2E/DX2 analytically ! ! D96 D(11,22,23,21) 1.242 calculate D2E/DX2 analytically ! ! D97 D(25,22,23,21) -179.6118 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684032 -0.095819 -0.038486 2 6 0 0.833260 0.048184 0.042487 3 6 0 -0.278878 2.370315 0.027879 4 6 0 -1.341788 1.277550 -0.047731 5 1 0 -0.955990 -0.663771 -0.966229 6 1 0 -1.043575 -0.693286 0.837850 7 1 0 -1.949376 1.411782 -0.980466 8 1 0 -2.037695 1.381291 0.823547 9 6 0 1.344077 0.855930 -1.149813 10 1 0 2.461470 0.940751 -1.101014 11 6 0 0.676643 2.250277 -1.158224 12 1 0 1.443175 3.067983 -1.113173 13 1 0 -0.765602 3.380695 0.015593 14 1 0 1.315496 -0.964406 0.042760 15 6 0 0.533504 2.184545 1.308250 16 1 0 1.309827 2.988387 1.381891 17 1 0 -0.147003 2.293385 2.191256 18 6 0 1.192191 0.810677 1.316425 19 1 0 2.304799 0.913307 1.392984 20 1 0 0.847795 0.220870 2.204188 21 6 0 0.961079 0.254862 -2.483142 22 6 0 -0.024987 2.316092 -2.495764 23 8 0 0.183817 1.144927 -3.230655 24 8 0 1.206224 -0.813294 -3.019126 25 8 0 -0.700282 3.171781 -3.043566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526260 0.000000 3 C 2.500075 2.574754 0.000000 4 C 1.522784 2.500063 1.526313 0.000000 5 H 1.121266 2.173891 3.263803 2.182019 0.000000 6 H 1.119912 2.169076 3.259827 2.181142 1.806445 7 H 2.182037 3.263265 2.173961 1.121239 2.301074 8 H 2.181137 3.260309 2.169031 1.119899 2.925007 9 C 2.500821 1.528060 2.512828 2.933636 2.762880 10 H 3.478165 2.180674 3.290526 3.960759 3.777789 11 C 2.934182 2.513056 1.527832 2.500692 3.345748 12 H 3.961011 3.290400 2.180415 3.478051 4.438871 13 H 3.477891 3.696311 1.121569 2.181563 4.166285 14 H 2.181549 1.121556 3.696297 3.477889 2.503615 15 C 2.914816 2.501210 1.527686 2.485568 3.937607 16 H 3.937674 3.265871 2.177004 3.464368 4.897535 17 H 3.311864 3.258689 2.168758 2.733586 4.401016 18 C 2.485505 1.527464 2.501373 2.915466 3.463985 19 H 3.464182 2.176628 3.265237 3.937757 4.322708 20 H 2.734296 2.168637 3.259729 3.313908 3.753369 21 C 2.967442 2.537292 3.509681 3.504328 2.611525 22 C 3.505691 3.510372 2.536961 2.967389 3.476468 23 O 3.533066 3.512560 3.511937 3.532147 3.114189 24 O 3.601674 3.202299 4.650283 4.437700 2.985282 25 O 4.439368 4.651057 3.202140 3.602037 4.369460 6 7 8 9 10 6 H 0.000000 7 H 2.925417 0.000000 8 H 2.300511 1.806431 0.000000 9 C 3.471564 3.344321 3.950511 0.000000 10 H 4.326039 4.437563 4.913298 1.121670 0.000000 11 C 3.950700 2.762363 3.471338 1.545880 2.214439 12 H 4.913000 3.777568 4.325769 2.214575 2.358430 13 H 4.165417 2.504011 2.503722 3.490466 4.196920 14 H 2.504174 4.165651 4.166030 2.176389 2.500220 15 C 3.315173 3.464113 2.737009 2.909350 3.326955 16 H 4.403317 4.323057 3.755051 3.310298 3.418174 17 H 3.399376 3.753078 2.505446 3.930947 4.412799 18 C 2.736712 3.937827 3.316729 2.471325 2.733496 19 H 3.755120 4.896912 4.404603 2.718841 2.499065 20 H 2.505962 4.402779 3.402763 3.449482 3.747871 21 C 3.993320 3.473794 4.603876 1.511865 2.152184 22 C 4.605090 2.610972 3.992827 2.412051 3.165337 23 O 4.630146 3.112085 4.628988 2.399922 3.124862 24 O 4.466795 4.366338 5.486834 2.509909 2.886429 25 O 5.488350 2.985668 4.466441 3.623378 4.329859 11 12 13 14 15 11 C 0.000000 12 H 1.121715 0.000000 13 H 2.176181 2.500120 0.000000 14 H 3.490656 4.196742 4.817842 0.000000 15 C 2.471498 2.733359 2.188473 3.482652 0.000000 16 H 2.719911 2.499892 2.515568 4.173472 1.119938 17 H 3.449532 3.748056 2.509665 4.167510 1.120106 18 C 2.908974 3.325864 3.482831 2.188229 1.523630 19 H 3.308632 3.415530 4.172837 2.515478 2.181906 20 H 3.931107 4.411963 4.168632 2.509063 2.181170 21 C 2.412052 3.165894 4.358433 2.827084 4.275646 22 C 1.511829 2.152301 2.826447 4.359204 3.847042 23 O 2.399926 3.125357 4.054402 4.055271 4.669554 24 O 3.623380 4.330487 5.539599 3.067559 5.307143 25 O 2.509902 2.886451 3.066980 5.540470 4.629813 16 17 18 19 20 16 H 0.000000 17 H 1.805673 0.000000 18 C 2.181867 2.181099 0.000000 19 H 2.301314 2.924584 1.119951 0.000000 20 H 2.923832 2.298936 1.120091 1.805653 0.000000 21 C 4.746816 5.218565 3.846954 4.154935 4.688822 22 C 4.155709 4.688663 4.275579 4.745320 5.219315 23 O 5.093311 5.552073 4.669526 5.092175 5.552681 24 O 5.816568 6.215365 4.629739 4.863613 5.336757 25 O 4.864036 5.336765 5.307145 5.814997 6.216377 21 22 23 24 25 21 C 0.000000 22 C 2.284985 0.000000 23 O 1.398259 1.398317 0.000000 24 O 1.219972 3.403358 2.219164 0.000000 25 O 3.403324 1.219965 2.219182 4.417712 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971664 0.761858 1.440988 2 6 0 -1.053283 1.287213 0.010320 3 6 0 -1.052199 -1.287541 0.011355 4 6 0 -0.970417 -0.760926 1.441606 5 1 0 -0.040694 1.151941 1.929218 6 1 0 -1.844583 1.150243 2.025258 7 1 0 -0.038545 -1.149132 1.929546 8 1 0 -1.842363 -1.150266 2.026669 9 6 0 0.134401 0.772770 -0.801913 10 1 0 0.085248 1.178754 -1.846376 11 6 0 0.134692 -0.773110 -0.801616 12 1 0 0.085018 -1.179675 -1.845877 13 1 0 -1.045798 -2.409088 0.014337 14 1 0 -1.047659 2.408753 0.012311 15 6 0 -2.331380 -0.762633 -0.638256 16 1 0 -2.409561 -1.152317 -1.685297 17 1 0 -3.215081 -1.149866 -0.069257 18 6 0 -2.331554 0.760996 -0.639501 19 1 0 -2.408569 1.148997 -1.687268 20 1 0 -3.215943 1.149068 -0.072173 21 6 0 1.471127 1.142672 -0.200189 22 6 0 1.471745 -1.142313 -0.200280 23 8 0 2.213402 0.000403 0.115055 24 8 0 2.013291 2.209196 0.038381 25 8 0 2.014523 -2.208516 0.038294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2659219 0.8639966 0.6522929 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.4254446262 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\part iii\sanjay\am1semi_optfreq_endo_product4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.213872593060 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 0.9956 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 64 NOA= 35 NOB= 35 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=895492. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 78. LinEq1: Iter= 0 NonCon= 78 RMS=1.88D-01 Max=2.88D+00 NDo= 78 AX will form 78 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 78 RMS=2.71D-02 Max=1.81D-01 NDo= 78 LinEq1: Iter= 2 NonCon= 78 RMS=2.89D-03 Max=3.02D-02 NDo= 78 LinEq1: Iter= 3 NonCon= 78 RMS=6.28D-04 Max=4.65D-03 NDo= 78 LinEq1: Iter= 4 NonCon= 78 RMS=1.11D-04 Max=1.31D-03 NDo= 78 LinEq1: Iter= 5 NonCon= 78 RMS=2.53D-05 Max=2.59D-04 NDo= 78 LinEq1: Iter= 6 NonCon= 78 RMS=4.65D-06 Max=4.59D-05 NDo= 78 LinEq1: Iter= 7 NonCon= 39 RMS=7.82D-07 Max=5.79D-06 NDo= 78 LinEq1: Iter= 8 NonCon= 3 RMS=9.82D-08 Max=5.81D-07 NDo= 78 LinEq1: Iter= 9 NonCon= 1 RMS=1.20D-08 Max=8.42D-08 NDo= 78 LinEq1: Iter= 10 NonCon= 0 RMS=1.25D-09 Max=5.49D-09 NDo= 78 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58989 -1.47922 -1.45224 -1.37223 -1.21949 Alpha occ. eigenvalues -- -1.21610 -1.18065 -0.97938 -0.89438 -0.88146 Alpha occ. eigenvalues -- -0.86177 -0.79408 -0.69672 -0.68828 -0.66768 Alpha occ. eigenvalues -- -0.64999 -0.63239 -0.60187 -0.59647 -0.56616 Alpha occ. eigenvalues -- -0.55833 -0.55253 -0.52153 -0.50590 -0.50415 Alpha occ. eigenvalues -- -0.50234 -0.50105 -0.49355 -0.46449 -0.45840 Alpha occ. eigenvalues -- -0.43567 -0.43076 -0.42247 -0.42184 -0.41622 Alpha virt. eigenvalues -- 0.01035 0.03638 0.05645 0.07852 0.09183 Alpha virt. eigenvalues -- 0.09250 0.09965 0.11524 0.11942 0.12451 Alpha virt. eigenvalues -- 0.12494 0.12607 0.12767 0.13351 0.13878 Alpha virt. eigenvalues -- 0.14134 0.14442 0.14753 0.15011 0.16004 Alpha virt. eigenvalues -- 0.16281 0.16643 0.16805 0.16938 0.17114 Alpha virt. eigenvalues -- 0.17205 0.18988 0.22153 0.22568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164431 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.088531 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.088600 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164438 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.904956 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.905588 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 0.904963 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.905591 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136442 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861368 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.136425 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861348 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 0.884849 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.884853 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.155981 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.915133 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.906695 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156015 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 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 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.915157 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.906684 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.695232 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.695225 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.248919 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.256303 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.000000 19 H 0.000000 20 H 0.000000 21 C 0.000000 22 C 0.000000 23 O 0.000000 24 O 0.000000 25 O 6.256273 Mulliken charges: 1 1 C -0.164431 2 C -0.088531 3 C -0.088600 4 C -0.164438 5 H 0.095044 6 H 0.094412 7 H 0.095037 8 H 0.094409 9 C -0.136442 10 H 0.138632 11 C -0.136425 12 H 0.138652 13 H 0.115151 14 H 0.115147 15 C -0.155981 16 H 0.084867 17 H 0.093305 18 C -0.156015 19 H 0.084843 20 H 0.093316 21 C 0.304768 22 C 0.304775 23 O -0.248919 24 O -0.256303 25 O -0.256273 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025025 2 C 0.026617 3 C 0.026551 4 C 0.025008 9 C 0.002190 11 C 0.002228 15 C 0.022191 18 C 0.022143 21 C 0.304768 22 C 0.304775 23 O -0.248919 24 O -0.256303 25 O -0.256273 APT charges: 1 1 C -0.055097 2 C 0.025943 3 C 0.025793 4 C -0.055083 5 H 0.035943 6 H 0.039329 7 H 0.035922 8 H 0.039326 9 C -0.156728 10 H 0.085339 11 C -0.156742 12 H 0.085385 13 H 0.050041 14 H 0.050030 15 C -0.042452 16 H 0.025226 17 H 0.034724 18 C -0.042584 19 H 0.025214 20 H 0.034754 21 C 1.142687 22 C 1.142705 23 O -0.929185 24 O -0.720244 25 O -0.720235 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020176 2 C 0.075973 3 C 0.075833 4 C 0.020165 9 C -0.071389 11 C -0.071357 15 C 0.017498 18 C 0.017383 21 C 1.142687 22 C 1.142705 23 O -0.929185 24 O -0.720244 25 O -0.720235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2532 Y= -0.0016 Z= -1.6476 Tot= 5.5056 N-N= 4.964254446262D+02 E-N=-8.918276225342D+02 KE=-4.903161672365D+01 Exact polarizability: 85.059 -0.008 101.174 5.720 0.002 65.381 Approx polarizability: 56.876 -0.009 81.198 5.348 0.003 45.163 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.5248 -1.6462 -0.0050 0.0107 0.1257 2.4994 Low frequencies --- 58.5538 147.5619 164.8786 Diagonal vibrational polarizability: 9.2525343 16.5683568 7.1149679 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 58.5528 147.5618 164.8786 Red. masses -- 4.2211 9.1346 5.6467 Frc consts -- 0.0085 0.1172 0.0904 IR Inten -- 0.1749 4.7163 1.1421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.15 -0.06 -0.19 0.00 0.07 0.26 0.02 -0.08 2 6 -0.03 0.03 -0.11 -0.04 0.00 0.07 0.05 0.00 -0.08 3 6 0.03 0.03 0.11 -0.04 0.00 0.07 0.02 0.00 -0.05 4 6 0.08 0.15 0.06 -0.19 0.00 0.07 0.14 0.02 -0.07 5 1 -0.15 0.29 -0.02 -0.24 0.00 0.17 0.38 -0.04 -0.25 6 1 -0.16 0.11 -0.15 -0.26 0.00 -0.02 0.40 0.10 0.07 7 1 0.15 0.29 0.02 -0.24 0.00 0.17 0.15 -0.04 -0.11 8 1 0.16 0.11 0.15 -0.25 0.00 -0.02 0.15 0.10 -0.01 9 6 0.02 -0.01 -0.01 0.00 0.00 0.13 0.00 -0.03 -0.15 10 1 0.11 -0.02 -0.02 0.00 -0.02 0.12 0.03 -0.03 -0.14 11 6 -0.02 -0.01 0.01 0.00 0.00 0.13 0.00 -0.03 -0.10 12 1 -0.11 -0.02 0.02 0.00 0.02 0.12 0.03 -0.08 -0.08 13 1 0.06 0.03 0.20 -0.04 0.00 0.07 0.00 0.00 -0.04 14 1 -0.06 0.03 -0.20 -0.04 0.00 0.07 0.07 0.00 -0.11 15 6 -0.01 -0.06 0.12 0.01 0.00 -0.05 -0.01 0.01 0.03 16 1 -0.09 -0.22 0.18 0.11 0.00 -0.06 -0.05 0.06 0.01 17 1 0.03 0.04 0.24 -0.04 0.00 -0.14 0.02 -0.03 0.05 18 6 0.01 -0.06 -0.12 0.01 0.00 -0.05 -0.03 0.01 0.10 19 1 0.09 -0.22 -0.18 0.11 0.00 -0.06 -0.21 0.06 0.13 20 1 -0.03 0.04 -0.24 -0.04 0.00 -0.14 0.05 -0.03 0.26 21 6 -0.02 -0.04 0.08 0.03 0.00 0.05 -0.07 -0.01 0.02 22 6 0.02 -0.04 -0.08 0.03 0.00 0.05 -0.05 -0.01 0.03 23 8 0.00 -0.05 0.00 -0.08 0.00 0.30 -0.20 0.00 0.36 24 8 -0.05 -0.05 0.22 0.21 0.00 -0.35 -0.10 0.01 -0.01 25 8 0.05 -0.05 -0.22 0.21 0.00 -0.35 0.00 0.00 -0.07 4 5 6 A A A Frequencies -- 165.0539 232.0410 272.5240 Red. masses -- 2.5825 3.0545 1.8953 Frc consts -- 0.0415 0.0969 0.0829 IR Inten -- 0.5289 1.9149 0.0168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 0.01 -0.03 -0.08 0.01 0.12 -0.05 -0.02 2 6 -0.03 0.00 0.02 0.08 -0.01 0.02 0.01 -0.02 0.00 3 6 0.04 0.00 -0.05 -0.08 -0.01 -0.02 -0.01 -0.02 0.00 4 6 0.17 -0.05 -0.04 0.03 -0.08 -0.01 -0.12 -0.05 0.02 5 1 -0.22 0.09 0.13 -0.10 -0.05 0.11 0.27 -0.20 -0.17 6 1 -0.23 -0.23 -0.08 -0.12 -0.13 -0.07 0.28 0.11 0.12 7 1 0.32 0.09 -0.20 0.10 -0.05 -0.11 -0.26 -0.20 0.17 8 1 0.34 -0.23 0.10 0.12 -0.13 0.07 -0.28 0.10 -0.12 9 6 0.00 0.07 0.02 0.00 -0.09 -0.02 0.02 0.04 -0.01 10 1 0.01 0.13 0.05 -0.03 -0.13 -0.04 0.03 0.04 -0.01 11 6 0.00 0.07 -0.07 0.00 -0.09 0.02 -0.02 0.04 0.01 12 1 0.00 0.12 -0.09 0.03 -0.13 0.04 -0.03 0.04 0.01 13 1 0.08 0.00 -0.10 -0.21 -0.01 -0.09 0.05 -0.02 -0.03 14 1 -0.07 0.00 0.07 0.21 -0.01 0.09 -0.05 -0.02 0.03 15 6 -0.03 -0.02 0.09 -0.08 0.15 0.08 -0.06 -0.05 0.09 16 1 -0.21 -0.13 0.15 -0.29 0.05 0.14 -0.25 -0.19 0.16 17 1 0.05 0.07 0.28 -0.05 0.33 0.26 0.00 0.09 0.28 18 6 0.02 -0.03 -0.07 0.08 0.15 -0.08 0.06 -0.05 -0.09 19 1 0.16 -0.14 -0.12 0.29 0.05 -0.14 0.25 -0.19 -0.16 20 1 -0.03 0.07 -0.22 0.05 0.33 -0.26 0.00 0.09 -0.28 21 6 0.02 0.02 0.02 -0.03 -0.03 -0.03 0.02 0.04 0.00 22 6 -0.04 0.03 -0.01 0.03 -0.03 0.03 -0.02 0.04 0.00 23 8 -0.04 0.00 0.07 0.00 0.01 0.00 0.00 0.03 0.00 24 8 0.11 0.00 -0.07 -0.15 0.03 -0.01 0.04 0.03 0.02 25 8 -0.13 0.00 0.06 0.15 0.03 0.01 -0.04 0.03 -0.02 7 8 9 A A A Frequencies -- 339.7374 406.0781 448.5884 Red. masses -- 5.2874 2.7167 4.7445 Frc consts -- 0.3596 0.2639 0.5625 IR Inten -- 11.1261 6.0123 8.8207 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.10 -0.12 0.00 -0.04 0.09 0.00 -0.08 2 6 0.07 0.00 0.10 0.08 0.00 -0.06 -0.11 0.00 -0.07 3 6 0.07 0.00 0.10 0.08 0.00 -0.06 -0.11 0.00 -0.07 4 6 0.04 0.00 0.10 -0.12 0.00 -0.04 0.09 0.00 -0.08 5 1 0.02 0.00 0.13 -0.23 0.02 0.15 0.21 -0.02 -0.29 6 1 0.02 0.00 0.07 -0.25 -0.01 -0.22 0.24 0.02 0.12 7 1 0.02 0.00 0.13 -0.23 -0.02 0.15 0.21 0.02 -0.29 8 1 0.02 0.00 0.07 -0.25 0.01 -0.22 0.24 -0.02 0.12 9 6 0.00 -0.01 0.02 0.08 -0.01 -0.05 0.04 -0.01 0.16 10 1 -0.05 0.01 0.03 0.10 0.01 -0.04 0.21 -0.03 0.14 11 6 0.00 0.01 0.02 0.08 0.02 -0.05 0.04 0.01 0.16 12 1 -0.05 -0.01 0.03 0.10 -0.01 -0.04 0.21 0.03 0.14 13 1 0.09 0.00 0.14 0.13 0.00 -0.08 -0.16 0.00 -0.11 14 1 0.09 0.00 0.14 0.13 0.00 -0.08 -0.16 0.00 -0.11 15 6 0.19 0.00 -0.10 -0.01 0.00 0.13 -0.13 0.00 -0.04 16 1 0.42 0.01 -0.13 -0.24 -0.02 0.16 -0.18 -0.01 -0.03 17 1 0.06 -0.01 -0.30 0.10 0.02 0.33 -0.10 0.00 0.01 18 6 0.19 0.00 -0.10 -0.01 0.00 0.13 -0.13 -0.01 -0.04 19 1 0.42 -0.01 -0.13 -0.24 0.02 0.16 -0.18 0.01 -0.03 20 1 0.07 0.01 -0.30 0.10 -0.02 0.33 -0.10 0.00 0.01 21 6 -0.02 -0.01 -0.02 0.06 -0.01 -0.01 0.05 -0.01 0.17 22 6 -0.02 0.01 -0.02 0.06 0.01 -0.01 0.05 0.01 0.17 23 8 0.01 0.00 0.03 0.08 0.00 0.05 0.20 0.00 -0.02 24 8 -0.25 0.12 -0.09 -0.08 0.07 -0.03 -0.07 0.11 -0.08 25 8 -0.25 -0.12 -0.09 -0.08 -0.07 -0.03 -0.07 -0.11 -0.08 10 11 12 A A A Frequencies -- 459.8285 554.6675 585.2468 Red. masses -- 4.3724 4.6920 4.3580 Frc consts -- 0.5447 0.8505 0.8795 IR Inten -- 1.1729 10.3594 5.5735 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 0.09 0.02 0.09 0.07 0.00 -0.12 -0.15 2 6 -0.11 0.06 0.10 0.17 -0.04 0.04 0.00 -0.02 -0.15 3 6 0.11 0.06 -0.10 -0.17 -0.04 -0.04 0.00 -0.02 0.15 4 6 -0.03 0.10 -0.09 -0.02 0.09 -0.07 0.00 -0.12 0.15 5 1 0.15 0.02 -0.06 -0.10 0.09 0.27 0.02 -0.08 -0.21 6 1 0.18 0.13 0.27 -0.11 0.07 -0.11 0.01 -0.05 -0.17 7 1 -0.15 0.02 0.06 0.10 0.09 -0.27 -0.02 -0.09 0.21 8 1 -0.18 0.13 -0.27 0.11 0.07 0.11 -0.01 -0.05 0.17 9 6 -0.06 0.03 0.15 0.14 -0.01 0.06 0.07 0.00 0.03 10 1 -0.01 0.21 0.21 0.23 0.07 0.08 0.38 0.06 0.04 11 6 0.06 0.03 -0.15 -0.14 -0.01 -0.06 -0.07 0.00 -0.03 12 1 0.01 0.21 -0.21 -0.23 0.07 -0.08 -0.38 0.06 -0.04 13 1 0.14 0.06 -0.04 -0.10 -0.04 0.08 -0.06 -0.02 0.06 14 1 -0.14 0.06 0.04 0.10 -0.04 -0.08 0.06 -0.02 -0.06 15 6 0.02 0.00 0.02 -0.16 -0.14 -0.08 0.07 0.08 0.04 16 1 -0.17 -0.06 0.07 -0.14 -0.07 -0.11 0.28 0.09 0.01 17 1 0.13 0.01 0.21 -0.23 -0.09 -0.17 -0.02 0.05 -0.13 18 6 -0.02 0.00 -0.02 0.16 -0.14 0.08 -0.06 0.08 -0.04 19 1 0.17 -0.06 -0.06 0.15 -0.07 0.11 -0.28 0.09 -0.01 20 1 -0.13 0.01 -0.21 0.23 -0.09 0.17 0.02 0.05 0.13 21 6 -0.06 -0.11 0.15 0.13 -0.01 0.09 0.00 -0.01 0.25 22 6 0.06 -0.11 -0.15 -0.13 -0.01 -0.09 0.00 -0.01 -0.25 23 8 0.00 -0.10 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 24 8 -0.11 -0.03 -0.12 -0.04 0.11 -0.03 0.00 0.07 -0.07 25 8 0.11 -0.03 0.12 0.04 0.11 0.03 0.00 0.07 0.07 13 14 15 A A A Frequencies -- 639.6967 649.9589 691.6260 Red. masses -- 6.4989 6.9285 12.5904 Frc consts -- 1.5669 1.7245 3.5484 IR Inten -- 3.1400 7.1609 1.3998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.08 -0.01 -0.02 0.15 -0.01 -0.01 0.04 2 6 -0.03 0.10 -0.04 -0.08 -0.23 0.04 -0.02 -0.09 0.00 3 6 0.03 0.10 0.04 -0.08 0.23 0.04 -0.02 0.09 0.00 4 6 0.01 -0.09 0.08 -0.01 0.02 0.15 -0.01 0.01 0.04 5 1 -0.01 -0.07 -0.09 0.08 0.01 -0.04 0.04 -0.01 -0.05 6 1 -0.03 -0.12 -0.08 0.09 0.10 0.22 0.05 0.05 0.07 7 1 0.01 -0.07 0.09 0.08 -0.01 -0.04 0.04 0.01 -0.05 8 1 0.03 -0.12 0.08 0.09 -0.10 0.22 0.05 -0.05 0.07 9 6 0.06 0.27 -0.07 0.04 -0.03 -0.09 0.11 0.06 0.05 10 1 0.03 0.34 -0.04 -0.16 0.09 -0.03 -0.07 -0.12 -0.01 11 6 -0.06 0.27 0.07 0.04 0.03 -0.09 0.11 -0.06 0.05 12 1 -0.03 0.34 0.04 -0.16 -0.09 -0.03 -0.07 0.12 -0.01 13 1 0.22 0.09 -0.13 -0.10 0.23 0.05 -0.10 0.09 0.00 14 1 -0.22 0.09 0.13 -0.10 -0.23 0.05 -0.10 -0.09 0.00 15 6 0.03 -0.03 0.02 -0.18 0.02 -0.08 -0.07 0.01 -0.03 16 1 0.15 -0.05 0.01 -0.01 -0.04 -0.07 -0.09 -0.04 0.00 17 1 0.01 -0.09 -0.06 -0.18 -0.09 -0.16 -0.03 0.00 0.02 18 6 -0.03 -0.03 -0.02 -0.18 -0.02 -0.08 -0.07 -0.01 -0.03 19 1 -0.15 -0.05 -0.01 -0.01 0.04 -0.07 -0.09 0.04 0.00 20 1 -0.01 -0.09 0.06 -0.18 0.09 -0.16 -0.03 0.01 0.02 21 6 0.19 -0.13 -0.17 0.19 -0.07 -0.22 0.09 0.38 -0.10 22 6 -0.19 -0.13 0.17 0.19 0.07 -0.22 0.09 -0.38 -0.10 23 8 0.00 -0.19 0.00 0.16 0.00 0.19 -0.35 0.00 -0.09 24 8 -0.16 0.00 -0.01 -0.04 -0.02 0.05 0.11 0.40 0.08 25 8 0.16 0.00 0.01 -0.04 0.02 0.05 0.11 -0.40 0.08 16 17 18 A A A Frequencies -- 730.6711 789.8926 816.5359 Red. masses -- 5.3571 5.7261 1.2729 Frc consts -- 1.6851 2.1050 0.5000 IR Inten -- 8.2041 6.9464 0.9092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.12 -0.05 0.04 0.04 0.05 0.00 -0.03 2 6 -0.06 0.26 0.02 -0.10 -0.10 0.02 -0.01 0.02 0.00 3 6 -0.06 -0.26 0.02 0.10 -0.10 -0.02 -0.01 -0.02 0.00 4 6 -0.04 -0.02 -0.12 0.05 0.04 -0.04 0.05 0.00 -0.03 5 1 0.11 -0.17 -0.24 0.09 0.06 -0.21 -0.12 0.15 0.15 6 1 0.12 0.02 0.11 0.12 0.04 0.27 -0.15 -0.17 -0.18 7 1 0.11 0.16 -0.24 -0.09 0.06 0.21 -0.12 -0.15 0.15 8 1 0.12 -0.02 0.11 -0.12 0.04 -0.27 -0.15 0.17 -0.18 9 6 -0.06 0.02 0.14 0.05 -0.16 0.15 0.00 0.00 -0.01 10 1 -0.25 -0.19 0.06 -0.05 -0.14 0.16 0.01 0.00 -0.01 11 6 -0.06 -0.02 0.14 -0.05 -0.16 -0.15 0.00 0.00 -0.01 12 1 -0.25 0.19 0.06 0.05 -0.14 -0.16 0.01 0.00 -0.01 13 1 -0.09 -0.25 0.01 -0.05 -0.10 0.09 -0.03 -0.02 -0.02 14 1 -0.09 0.25 0.01 0.05 -0.10 -0.09 -0.03 0.02 -0.03 15 6 0.05 -0.02 0.04 0.14 0.08 0.05 -0.05 0.00 0.07 16 1 0.01 0.06 0.01 0.11 0.06 0.06 0.30 0.25 -0.07 17 1 -0.02 0.06 0.00 0.21 0.03 0.13 -0.16 -0.25 -0.31 18 6 0.05 0.02 0.04 -0.14 0.08 -0.05 -0.05 0.00 0.07 19 1 0.01 -0.06 0.01 -0.12 0.07 -0.05 0.30 -0.25 -0.07 20 1 -0.02 -0.06 0.00 -0.20 0.03 -0.13 -0.16 0.25 -0.31 21 6 0.13 -0.01 -0.22 0.26 0.01 -0.10 0.01 0.01 0.00 22 6 0.13 0.01 -0.22 -0.26 0.01 0.10 0.01 -0.01 0.00 23 8 0.03 0.00 0.13 0.00 -0.08 0.00 0.01 0.00 0.01 24 8 -0.02 0.01 0.05 0.02 0.14 0.05 0.01 0.01 0.00 25 8 -0.02 -0.01 0.05 -0.02 0.14 -0.05 0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 845.6214 964.4390 976.1354 Red. masses -- 1.3997 3.1277 2.0152 Frc consts -- 0.5897 1.7140 1.1313 IR Inten -- 1.7003 5.1224 0.5274 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.01 0.00 0.01 -0.03 -0.06 -0.02 -0.05 2 6 -0.01 0.00 0.00 0.07 -0.12 -0.06 0.01 0.03 -0.01 3 6 -0.01 0.00 0.00 0.07 0.12 -0.06 -0.01 0.03 0.01 4 6 0.09 0.00 0.00 0.00 -0.01 -0.03 0.06 -0.02 0.05 5 1 -0.18 0.28 0.24 0.04 -0.03 -0.07 0.07 0.02 -0.29 6 1 -0.20 -0.28 -0.21 0.02 0.13 -0.10 0.08 0.00 0.13 7 1 -0.18 -0.28 0.24 0.04 0.03 -0.06 -0.07 0.02 0.29 8 1 -0.20 0.28 -0.21 0.02 -0.13 -0.10 -0.08 0.00 -0.13 9 6 -0.02 0.00 0.05 0.05 -0.10 0.19 -0.01 -0.02 0.13 10 1 -0.06 -0.06 0.03 -0.01 -0.37 0.07 -0.13 0.16 0.18 11 6 -0.02 0.00 0.05 0.05 0.10 0.19 0.01 -0.02 -0.13 12 1 -0.06 0.06 0.03 -0.01 0.37 0.06 0.13 0.16 -0.18 13 1 -0.08 0.00 0.02 0.22 0.11 -0.28 -0.01 0.03 0.02 14 1 -0.08 0.00 0.02 0.22 -0.11 -0.28 0.01 0.03 -0.02 15 6 -0.01 0.00 -0.07 -0.01 0.01 0.02 -0.11 -0.01 0.05 16 1 -0.21 -0.19 0.03 0.06 0.14 -0.04 0.23 -0.01 0.01 17 1 0.05 0.17 0.15 0.09 -0.23 -0.01 -0.34 0.07 -0.30 18 6 -0.01 0.00 -0.07 -0.01 -0.01 0.02 0.11 -0.01 -0.05 19 1 -0.21 0.19 0.03 0.06 -0.14 -0.04 -0.23 -0.01 -0.01 20 1 0.05 -0.17 0.15 0.09 0.24 -0.01 0.34 0.07 0.30 21 6 0.01 0.00 -0.03 -0.03 -0.02 -0.07 -0.02 0.00 -0.06 22 6 0.01 0.00 -0.03 -0.03 0.02 -0.07 0.02 0.00 0.06 23 8 -0.01 0.00 0.01 -0.11 0.00 -0.02 0.00 0.05 0.00 24 8 -0.01 -0.01 0.00 -0.03 -0.07 0.00 -0.01 -0.03 0.01 25 8 -0.01 0.01 0.00 -0.03 0.07 0.00 0.01 -0.03 -0.01 22 23 24 A A A Frequencies -- 980.3019 1010.4844 1029.0247 Red. masses -- 2.8258 2.0563 1.7086 Frc consts -- 1.6000 1.2371 1.0659 IR Inten -- 1.9562 0.0471 0.0086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.05 0.02 0.15 -0.11 0.00 -0.04 2 6 0.00 0.25 0.00 0.00 -0.02 -0.02 -0.03 -0.01 0.01 3 6 0.00 0.25 0.00 0.00 -0.02 0.02 0.03 -0.01 -0.01 4 6 0.01 -0.06 0.00 0.05 0.02 -0.15 0.11 0.00 0.04 5 1 0.03 -0.21 0.05 0.04 -0.04 0.02 0.07 0.13 -0.43 6 1 0.00 -0.21 0.10 0.10 -0.11 0.42 0.10 -0.04 0.27 7 1 -0.02 -0.21 -0.05 -0.04 -0.04 -0.02 -0.07 0.13 0.43 8 1 0.00 -0.21 -0.10 -0.10 -0.11 -0.42 -0.10 -0.05 -0.27 9 6 0.00 -0.09 0.02 0.03 0.03 -0.10 0.01 0.01 -0.07 10 1 0.06 -0.40 -0.10 0.13 -0.11 -0.15 0.05 -0.11 -0.10 11 6 0.00 -0.09 -0.02 -0.03 0.03 0.10 -0.01 0.01 0.07 12 1 -0.05 -0.40 0.10 -0.13 -0.11 0.15 -0.05 -0.11 0.10 13 1 -0.06 0.22 0.05 0.00 -0.03 -0.01 0.02 -0.01 -0.01 14 1 0.06 0.22 -0.06 0.00 -0.03 0.01 -0.02 0.00 0.01 15 6 -0.01 -0.06 -0.01 -0.01 0.01 0.09 -0.06 -0.01 -0.09 16 1 0.03 -0.20 0.04 0.35 -0.07 0.08 -0.35 0.13 -0.11 17 1 0.08 -0.20 0.03 -0.18 0.05 -0.17 0.03 0.02 0.06 18 6 0.01 -0.06 0.01 0.01 0.01 -0.09 0.05 0.00 0.09 19 1 -0.02 -0.20 -0.04 -0.35 -0.07 -0.08 0.35 0.13 0.11 20 1 -0.07 -0.20 -0.03 0.17 0.05 0.17 -0.03 0.02 -0.06 21 6 0.03 0.01 0.02 -0.01 0.00 0.04 0.01 0.00 0.03 22 6 -0.03 0.01 -0.02 0.01 0.00 -0.04 -0.01 0.00 -0.03 23 8 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 24 8 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 25 8 -0.01 0.03 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1042.2082 1048.8997 1095.5675 Red. masses -- 1.7028 2.4324 1.7062 Frc consts -- 1.0897 1.5767 1.2066 IR Inten -- 0.3600 0.0266 8.1779 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.07 0.02 0.10 0.13 -0.02 -0.01 0.03 2 6 0.04 -0.01 0.05 0.03 0.12 -0.04 0.01 0.01 -0.03 3 6 0.04 0.01 0.05 0.03 -0.12 -0.04 -0.01 0.01 0.03 4 6 0.01 0.08 -0.07 0.02 -0.10 0.13 0.02 -0.01 -0.03 5 1 0.02 -0.19 0.01 0.00 0.04 0.19 0.02 -0.07 0.00 6 1 0.00 -0.04 -0.09 0.04 0.16 0.10 0.03 -0.06 0.13 7 1 0.02 0.18 0.01 0.00 -0.04 0.19 -0.02 -0.07 0.00 8 1 0.00 0.04 -0.09 0.04 -0.16 0.10 -0.03 -0.06 -0.13 9 6 -0.02 -0.03 0.01 -0.01 -0.05 -0.03 0.08 0.00 0.04 10 1 -0.15 0.00 0.02 0.11 -0.21 -0.11 0.56 0.21 0.08 11 6 -0.02 0.03 0.01 -0.01 0.05 -0.03 -0.08 0.00 -0.04 12 1 -0.15 0.00 0.02 0.11 0.21 -0.11 -0.57 0.21 -0.08 13 1 0.44 0.01 0.40 0.38 -0.11 -0.29 -0.10 0.00 0.16 14 1 0.44 -0.01 0.40 0.38 0.11 -0.29 0.10 0.00 -0.17 15 6 -0.06 -0.10 -0.03 -0.08 -0.08 -0.06 0.04 0.00 -0.03 16 1 0.00 -0.19 0.01 -0.16 0.01 -0.08 -0.09 -0.01 -0.01 17 1 -0.05 -0.08 -0.02 -0.06 -0.11 -0.07 0.14 -0.05 0.10 18 6 -0.06 0.10 -0.03 -0.08 0.08 -0.06 -0.04 0.00 0.03 19 1 0.00 0.19 0.01 -0.16 -0.01 -0.08 0.09 -0.01 0.01 20 1 -0.05 0.08 -0.02 -0.06 0.11 -0.07 -0.14 -0.05 -0.10 21 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.03 -0.01 -0.06 22 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.03 -0.02 0.06 23 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.12 0.00 24 8 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.05 0.00 25 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.05 0.00 28 29 30 A A A Frequencies -- 1098.9989 1128.3949 1133.4216 Red. masses -- 1.8732 1.0716 1.1540 Frc consts -- 1.3330 0.8039 0.8734 IR Inten -- 8.8139 0.7098 3.6195 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.03 0.02 0.01 -0.01 0.02 -0.02 0.02 2 6 0.02 0.04 0.00 0.02 0.00 0.01 0.03 0.00 -0.02 3 6 0.02 -0.04 0.00 0.02 0.00 0.01 0.03 0.00 -0.02 4 6 0.00 0.03 0.02 0.02 -0.01 -0.01 0.01 0.02 0.02 5 1 0.00 -0.10 0.09 0.03 -0.32 0.24 0.01 -0.16 0.14 6 1 0.01 0.02 0.01 0.00 0.31 -0.25 0.00 0.17 -0.13 7 1 0.00 0.10 0.09 0.03 0.32 0.24 0.01 0.16 0.14 8 1 0.01 -0.02 0.01 0.00 -0.32 -0.25 0.00 -0.17 -0.13 9 6 0.10 0.09 0.04 0.00 0.01 0.00 -0.04 0.03 0.00 10 1 0.53 0.23 0.07 0.00 -0.05 -0.02 -0.21 -0.05 -0.02 11 6 0.10 -0.09 0.04 0.00 -0.01 0.00 -0.04 -0.03 0.00 12 1 0.52 -0.22 0.07 0.00 0.05 -0.02 -0.22 0.04 -0.02 13 1 -0.12 -0.04 0.27 -0.16 0.00 -0.10 -0.18 0.00 0.14 14 1 -0.12 0.04 0.27 -0.16 0.00 -0.10 -0.20 0.00 0.13 15 6 -0.05 -0.03 -0.02 -0.03 0.02 0.00 0.00 0.01 -0.03 16 1 -0.09 0.04 -0.04 0.13 -0.21 0.08 -0.22 0.30 -0.12 17 1 0.00 -0.12 -0.01 -0.16 0.20 -0.07 0.22 -0.30 0.09 18 6 -0.05 0.03 -0.02 -0.03 -0.02 0.00 0.00 -0.01 -0.03 19 1 -0.09 -0.04 -0.04 0.13 0.21 0.08 -0.22 -0.30 -0.12 20 1 0.00 0.12 -0.01 -0.15 -0.20 -0.07 0.22 0.31 0.09 21 6 0.01 -0.03 -0.04 0.00 0.00 0.00 -0.01 0.01 0.01 22 6 0.01 0.03 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 -0.09 0.00 -0.03 0.00 0.00 0.00 0.03 0.00 0.01 24 8 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 25 8 -0.03 0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 31 32 33 A A A Frequencies -- 1134.1758 1153.4700 1159.0648 Red. masses -- 1.2096 1.1027 1.2170 Frc consts -- 0.9168 0.8644 0.9633 IR Inten -- 0.4774 0.1769 1.0768 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.01 0.01 0.05 -0.02 0.00 0.01 -0.02 2 6 -0.05 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.03 3 6 0.05 0.00 0.02 0.01 0.01 0.01 0.01 0.00 -0.03 4 6 -0.06 -0.01 -0.01 0.01 -0.05 -0.02 0.00 0.01 0.02 5 1 -0.04 0.11 0.08 0.01 0.01 0.01 -0.01 0.08 -0.04 6 1 -0.05 -0.19 -0.01 0.00 0.07 -0.06 0.00 0.10 -0.07 7 1 0.04 0.10 -0.09 0.00 -0.01 0.01 0.01 0.08 0.04 8 1 0.05 -0.18 0.02 0.00 -0.08 -0.06 0.00 0.09 0.06 9 6 0.00 -0.01 0.02 -0.01 0.01 0.02 0.02 -0.01 0.00 10 1 0.17 -0.16 -0.04 -0.17 0.56 0.25 0.18 -0.10 -0.04 11 6 0.00 -0.01 -0.02 -0.01 -0.01 0.02 -0.02 -0.01 0.00 12 1 -0.16 -0.16 0.04 -0.17 -0.56 0.24 -0.18 -0.11 0.04 13 1 0.55 0.00 0.15 0.13 0.00 -0.24 0.06 0.00 -0.42 14 1 -0.54 0.00 -0.16 0.13 0.00 -0.24 -0.05 0.00 0.42 15 6 -0.04 0.02 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 0.08 16 1 -0.05 0.14 -0.04 -0.01 -0.02 -0.01 0.01 0.30 -0.05 17 1 -0.12 0.14 -0.07 0.04 -0.07 0.02 0.08 -0.38 -0.02 18 6 0.04 0.02 0.01 -0.01 0.01 -0.01 0.03 0.00 -0.08 19 1 0.06 0.15 0.05 -0.01 0.01 -0.01 -0.01 0.30 0.05 20 1 0.11 0.12 0.06 0.05 0.08 0.02 -0.08 -0.38 0.02 21 6 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 22 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 23 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1174.1648 1185.9915 1217.6376 Red. masses -- 1.1805 1.1127 1.3494 Frc consts -- 0.9589 0.9221 1.1787 IR Inten -- 1.3983 0.1499 0.0850 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.01 -0.03 0.01 -0.01 0.02 -0.05 0.01 2 6 0.01 0.00 0.01 -0.01 0.00 0.02 -0.03 0.00 -0.01 3 6 -0.01 0.00 -0.01 0.01 0.00 -0.02 -0.03 0.00 -0.01 4 6 -0.08 0.01 0.01 0.03 0.01 0.01 0.02 0.05 0.01 5 1 -0.05 0.46 -0.13 0.00 -0.04 -0.01 0.00 -0.20 0.15 6 1 -0.03 -0.39 0.09 0.01 0.22 -0.09 -0.01 -0.07 -0.01 7 1 0.05 0.46 0.13 0.00 -0.04 0.01 0.00 0.20 0.15 8 1 0.03 -0.39 -0.09 -0.01 0.22 0.09 -0.01 0.07 -0.01 9 6 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.03 -0.06 0.00 10 1 0.02 0.04 0.02 0.19 -0.14 -0.05 0.17 0.12 0.06 11 6 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.03 0.06 0.00 12 1 -0.01 0.04 -0.02 -0.19 -0.14 0.05 0.17 -0.12 0.06 13 1 -0.17 0.00 -0.18 0.13 0.00 -0.40 0.26 0.01 0.01 14 1 0.17 0.00 0.18 -0.13 0.00 0.40 0.26 -0.01 0.02 15 6 0.02 -0.01 -0.01 0.02 0.00 -0.05 0.02 0.08 0.00 16 1 0.06 -0.16 0.04 0.07 -0.31 0.06 -0.21 0.37 -0.10 17 1 0.00 0.05 0.00 -0.10 0.29 -0.03 -0.13 0.30 -0.07 18 6 -0.02 -0.01 0.01 -0.02 0.00 0.05 0.02 -0.08 0.00 19 1 -0.06 -0.16 -0.04 -0.07 -0.31 -0.06 -0.21 -0.37 -0.10 20 1 0.00 0.05 0.00 0.10 0.30 0.03 -0.13 -0.30 -0.06 21 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 23 8 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 1223.3748 1243.8931 1261.6993 Red. masses -- 1.2402 1.5188 2.5847 Frc consts -- 1.0936 1.3846 2.4242 IR Inten -- 1.1296 0.8015 197.9844 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.02 0.00 0.03 0.01 -0.02 0.00 -0.01 2 6 -0.03 -0.02 -0.03 0.02 0.02 0.00 0.07 -0.01 0.02 3 6 -0.03 0.02 -0.03 0.03 -0.02 0.00 -0.07 -0.01 -0.02 4 6 0.01 -0.05 0.02 0.00 -0.03 0.01 0.02 0.00 0.01 5 1 0.00 0.30 -0.19 0.00 0.17 -0.10 0.01 0.02 -0.07 6 1 -0.03 0.38 -0.28 0.01 0.10 -0.03 0.02 -0.02 0.06 7 1 0.00 -0.30 -0.19 0.00 -0.17 -0.10 -0.01 0.02 0.07 8 1 -0.03 -0.38 -0.28 0.01 -0.10 -0.03 -0.02 -0.02 -0.06 9 6 -0.06 0.00 0.01 0.11 0.07 0.01 0.11 0.04 0.02 10 1 0.19 0.04 0.01 -0.44 -0.06 -0.01 -0.49 -0.28 -0.07 11 6 -0.06 0.01 0.01 0.11 -0.07 0.01 -0.11 0.04 -0.02 12 1 0.19 -0.04 0.01 -0.44 0.06 -0.01 0.49 -0.28 0.07 13 1 0.10 0.01 0.29 0.10 -0.02 0.15 0.27 -0.01 0.04 14 1 0.10 -0.01 0.29 0.10 0.02 0.15 -0.27 -0.01 -0.05 15 6 0.03 -0.02 0.02 -0.02 0.03 0.00 0.04 0.01 0.00 16 1 0.02 0.03 0.00 -0.14 0.17 -0.04 0.06 -0.05 0.02 17 1 -0.02 0.06 0.00 -0.23 0.27 -0.15 0.11 -0.03 0.09 18 6 0.03 0.02 0.02 -0.02 -0.03 0.00 -0.04 0.01 0.00 19 1 0.02 -0.03 0.00 -0.15 -0.18 -0.04 -0.06 -0.05 -0.02 20 1 -0.02 -0.06 0.00 -0.23 -0.27 -0.15 -0.11 -0.03 -0.09 21 6 0.01 0.01 -0.02 -0.01 -0.02 0.03 0.06 -0.10 0.06 22 6 0.01 -0.01 -0.02 -0.01 0.02 0.03 -0.06 -0.10 -0.06 23 8 0.01 0.00 0.01 -0.02 0.00 -0.02 0.00 0.21 0.00 24 8 0.01 0.01 0.01 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 25 8 0.01 -0.01 0.01 -0.02 0.02 -0.01 0.01 -0.05 0.01 40 41 42 A A A Frequencies -- 1296.6991 1316.9241 1341.5279 Red. masses -- 1.5025 4.2200 3.4265 Frc consts -- 1.4885 4.3121 3.6333 IR Inten -- 0.3726 256.3310 3.3351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.03 0.01 0.01 0.02 -0.09 0.05 2 6 0.04 0.03 0.00 -0.17 0.02 -0.03 -0.08 -0.05 -0.09 3 6 -0.04 0.03 0.00 0.17 0.02 0.03 -0.08 0.05 -0.09 4 6 0.02 0.01 0.01 -0.03 0.01 -0.01 0.02 0.09 0.05 5 1 0.01 -0.06 0.00 -0.01 -0.14 0.17 0.01 -0.12 0.07 6 1 0.01 -0.05 0.07 -0.06 0.00 -0.10 -0.03 -0.04 -0.04 7 1 -0.01 -0.06 0.00 0.01 -0.15 -0.18 0.01 0.12 0.07 8 1 -0.01 -0.05 -0.07 0.06 0.00 0.10 -0.03 0.04 -0.04 9 6 0.01 -0.11 -0.08 -0.13 -0.04 -0.09 -0.04 0.26 0.04 10 1 -0.10 0.51 0.17 0.11 0.20 0.02 0.02 -0.12 -0.10 11 6 -0.01 -0.11 0.08 0.13 -0.04 0.09 -0.04 -0.26 0.04 12 1 0.10 0.51 -0.17 -0.11 0.20 -0.02 0.02 0.12 -0.10 13 1 0.36 0.03 -0.15 -0.33 0.01 -0.07 0.46 0.04 -0.33 14 1 -0.36 0.03 0.15 0.33 0.01 0.08 0.46 -0.04 -0.33 15 6 0.01 0.01 0.00 -0.07 -0.03 0.00 0.05 -0.05 0.03 16 1 0.03 -0.06 0.02 -0.11 0.15 -0.06 0.12 -0.03 0.01 17 1 0.06 -0.05 0.04 -0.22 0.16 -0.14 0.02 0.05 0.04 18 6 -0.01 0.01 0.00 0.07 -0.03 0.00 0.05 0.05 0.03 19 1 -0.03 -0.06 -0.02 0.11 0.15 0.06 0.13 0.03 0.01 20 1 -0.06 -0.05 -0.04 0.22 0.17 0.14 0.02 -0.05 0.04 21 6 0.01 0.00 0.01 0.17 -0.14 0.06 -0.04 0.02 -0.03 22 6 -0.01 0.00 -0.01 -0.17 -0.14 -0.06 -0.04 -0.02 -0.03 23 8 0.00 0.00 0.00 0.00 0.22 0.00 0.07 0.00 0.03 24 8 0.01 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 25 8 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1355.6025 1355.7473 1370.8623 Red. masses -- 3.7858 1.7399 3.7038 Frc consts -- 4.0989 1.8843 4.1010 IR Inten -- 1.8056 5.2942 4.6202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.05 0.00 -0.04 -0.02 0.02 0.20 -0.11 2 6 0.13 0.00 0.00 0.02 0.01 0.15 -0.19 -0.05 0.13 3 6 0.13 -0.01 0.13 0.03 0.01 -0.12 -0.19 0.05 0.13 4 6 -0.02 -0.06 -0.05 -0.01 -0.08 -0.01 0.02 -0.20 -0.11 5 1 0.02 -0.03 -0.01 -0.04 0.27 -0.18 -0.05 -0.19 0.31 6 1 0.03 -0.22 0.24 0.02 0.25 -0.15 0.01 0.02 0.00 7 1 -0.02 -0.21 -0.16 0.04 0.24 0.14 -0.05 0.19 0.31 8 1 0.05 -0.03 0.07 -0.01 0.29 0.21 0.01 -0.03 0.00 9 6 -0.08 0.11 0.04 -0.04 0.01 -0.04 0.10 0.02 -0.04 10 1 0.14 -0.11 -0.06 0.22 0.00 -0.04 0.08 -0.17 -0.09 11 6 -0.10 -0.10 -0.01 0.00 -0.03 0.05 0.10 -0.02 -0.04 12 1 0.31 0.09 -0.09 -0.12 0.05 0.01 0.08 0.17 -0.09 13 1 0.27 0.00 -0.08 0.11 0.01 0.38 0.27 0.04 0.10 14 1 0.31 0.00 0.27 0.02 0.01 -0.34 0.27 -0.04 0.10 15 6 -0.10 0.21 -0.06 -0.05 0.09 0.01 0.05 -0.03 -0.01 16 1 0.09 0.05 -0.01 0.20 -0.21 0.08 -0.03 0.14 -0.05 17 1 0.12 0.01 0.14 0.05 -0.14 -0.01 0.20 -0.10 0.20 18 6 -0.12 -0.24 -0.05 0.00 -0.02 -0.03 0.05 0.02 -0.01 19 1 0.25 0.14 0.06 -0.13 -0.19 -0.07 -0.03 -0.14 -0.05 20 1 0.13 0.10 0.10 0.01 -0.12 0.06 0.20 0.10 0.20 21 6 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 22 6 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 23 8 0.03 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 0.00 24 8 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 25 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 46 47 48 A A A Frequencies -- 1387.1448 1388.3198 1396.3827 Red. masses -- 1.5138 2.3844 2.4823 Frc consts -- 1.7162 2.7077 2.8518 IR Inten -- 4.2148 15.1125 2.2706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.03 0.09 0.02 -0.13 0.04 2 6 0.03 -0.01 0.14 0.05 -0.03 -0.14 -0.11 0.08 0.04 3 6 0.03 0.01 0.14 -0.05 -0.03 0.13 -0.10 -0.08 0.04 4 6 0.00 0.02 -0.01 0.00 -0.03 -0.09 0.02 0.13 0.04 5 1 0.14 0.02 -0.31 0.02 0.10 -0.09 0.01 0.11 -0.13 6 1 -0.16 -0.01 -0.26 -0.01 0.08 -0.02 -0.06 0.21 -0.28 7 1 0.14 -0.01 -0.31 -0.03 0.11 0.10 0.01 -0.11 -0.13 8 1 -0.16 0.01 -0.26 0.02 0.08 0.04 -0.06 -0.21 -0.27 9 6 -0.01 0.03 -0.02 -0.12 0.02 0.04 0.08 -0.04 -0.04 10 1 0.16 -0.09 -0.06 0.02 -0.03 0.00 -0.11 -0.02 -0.01 11 6 -0.01 -0.03 -0.02 0.12 0.03 -0.04 0.07 0.04 -0.04 12 1 0.17 0.09 -0.07 -0.02 -0.04 0.00 -0.10 0.02 -0.01 13 1 -0.05 0.01 -0.30 0.12 -0.02 -0.07 0.22 -0.06 -0.12 14 1 -0.05 -0.01 -0.30 -0.13 -0.02 0.09 0.22 0.06 -0.12 15 6 0.01 -0.03 -0.01 -0.05 0.09 -0.04 -0.03 0.12 -0.03 16 1 -0.32 0.07 -0.02 -0.15 -0.35 0.13 0.21 -0.14 0.05 17 1 -0.08 -0.04 -0.14 0.14 -0.44 -0.08 0.25 -0.21 0.20 18 6 0.01 0.03 -0.01 0.05 0.09 0.04 -0.02 -0.11 -0.02 19 1 -0.32 -0.08 -0.03 0.16 -0.35 -0.13 0.21 0.12 0.04 20 1 -0.08 0.03 -0.14 -0.14 -0.44 0.08 0.24 0.19 0.21 21 6 -0.01 0.00 0.00 0.03 -0.02 0.00 0.04 -0.03 0.02 22 6 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.04 0.03 0.03 23 8 0.01 0.00 0.00 0.00 0.01 0.00 -0.05 0.00 -0.03 24 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 49 50 51 A A A Frequencies -- 1399.6543 1401.3960 1403.0614 Red. masses -- 1.7561 1.3509 1.8972 Frc consts -- 2.0270 1.5631 2.2005 IR Inten -- 14.9812 1.3391 5.7945 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.03 -0.01 -0.02 -0.06 0.01 0.05 -0.06 2 6 -0.09 0.02 -0.07 0.05 0.01 0.02 -0.11 -0.04 0.03 3 6 0.09 0.03 0.07 -0.05 0.00 -0.01 0.11 -0.03 -0.04 4 6 -0.01 -0.08 -0.03 0.01 -0.02 0.06 -0.01 0.05 0.06 5 1 -0.25 0.30 0.24 -0.21 0.12 0.24 0.03 -0.24 0.13 6 1 0.24 0.35 0.11 0.24 0.10 0.27 -0.06 -0.17 0.00 7 1 0.25 0.30 -0.23 0.21 0.12 -0.25 -0.03 -0.24 -0.12 8 1 -0.23 0.35 -0.10 -0.24 0.10 -0.27 0.07 -0.17 0.01 9 6 0.09 -0.02 0.00 -0.04 0.00 0.00 0.10 0.00 -0.01 10 1 -0.19 0.06 0.04 0.05 -0.01 -0.01 -0.10 -0.01 0.00 11 6 -0.09 -0.02 0.00 0.04 0.00 0.00 -0.11 -0.01 0.02 12 1 0.19 0.06 -0.04 -0.05 -0.01 0.01 0.10 -0.01 0.00 13 1 -0.08 0.02 -0.05 0.04 0.00 0.02 -0.08 -0.03 0.01 14 1 0.08 0.02 0.05 -0.04 0.01 -0.03 0.07 -0.03 0.00 15 6 -0.05 0.00 -0.04 0.08 0.00 0.04 -0.04 0.08 -0.01 16 1 0.07 0.02 -0.04 -0.33 -0.02 0.06 -0.17 -0.34 0.14 17 1 0.05 0.02 0.11 -0.15 -0.03 -0.29 -0.06 -0.28 -0.29 18 6 0.06 0.01 0.04 -0.08 -0.01 -0.04 0.04 0.08 0.01 19 1 -0.07 0.02 0.04 0.33 -0.02 -0.06 0.17 -0.35 -0.14 20 1 -0.05 0.01 -0.11 0.15 -0.03 0.29 0.05 -0.29 0.29 21 6 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 22 6 0.02 0.01 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 52 53 54 A A A Frequencies -- 1417.2509 1419.8463 1422.3119 Red. masses -- 2.4456 1.6694 1.4110 Frc consts -- 2.8942 1.9828 1.6818 IR Inten -- 101.4582 30.5608 22.5530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.00 0.08 0.06 0.00 0.02 0.04 2 6 0.02 -0.03 0.04 -0.02 -0.01 -0.06 0.02 0.01 0.00 3 6 0.02 0.03 0.03 -0.02 0.01 -0.06 0.02 -0.02 0.00 4 6 0.00 0.02 -0.03 0.01 -0.08 0.06 0.00 -0.02 0.04 5 1 -0.07 0.09 0.05 0.26 -0.32 -0.18 0.17 -0.14 -0.19 6 1 0.08 0.07 0.06 -0.28 -0.30 -0.17 -0.18 -0.15 -0.15 7 1 -0.07 -0.09 0.05 0.26 0.32 -0.18 0.17 0.13 -0.20 8 1 0.08 -0.07 0.06 -0.28 0.30 -0.17 -0.19 0.14 -0.16 9 6 -0.07 0.03 -0.02 -0.03 0.01 0.00 0.03 -0.02 0.01 10 1 -0.01 -0.12 -0.07 -0.08 -0.03 -0.01 0.00 0.05 0.03 11 6 -0.07 -0.03 -0.02 -0.03 -0.01 0.00 0.04 0.02 0.01 12 1 -0.01 0.12 -0.07 -0.08 0.03 -0.01 -0.01 -0.06 0.03 13 1 -0.06 0.02 -0.14 0.06 0.01 0.14 -0.06 -0.01 0.03 14 1 -0.06 -0.02 -0.14 0.06 -0.01 0.14 -0.06 0.01 0.03 15 6 -0.03 -0.09 -0.02 0.02 0.03 0.01 -0.05 -0.04 -0.02 16 1 0.25 0.31 -0.16 -0.04 -0.12 0.06 0.32 0.21 -0.12 17 1 0.05 0.29 0.31 -0.01 -0.09 -0.10 0.08 0.22 0.32 18 6 -0.03 0.09 -0.02 0.02 -0.03 0.01 -0.05 0.04 -0.02 19 1 0.25 -0.31 -0.16 -0.04 0.12 0.06 0.31 -0.21 -0.12 20 1 0.05 -0.29 0.31 -0.01 0.09 -0.10 0.08 -0.22 0.31 21 6 0.15 -0.09 0.07 0.08 -0.05 0.04 -0.07 0.04 -0.03 22 6 0.15 0.09 0.07 0.08 0.05 0.04 -0.07 -0.04 -0.03 23 8 -0.12 0.00 -0.05 -0.07 0.00 -0.03 0.05 0.00 0.02 24 8 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 25 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 1422.7894 2095.7766 2172.8218 Red. masses -- 1.5794 13.1947 13.0431 Frc consts -- 1.8837 34.1461 36.2810 IR Inten -- 1.1485 556.8133 101.7694 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.04 0.02 0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.04 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.14 0.10 -0.28 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 -0.17 0.10 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.13 0.10 0.27 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.16 0.11 0.28 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.06 -0.02 -0.01 -0.04 -0.04 -0.02 -0.06 0.00 -0.03 10 1 -0.11 0.06 0.03 -0.01 0.01 0.04 0.00 0.02 0.01 11 6 -0.06 -0.02 0.01 0.04 -0.04 0.02 -0.06 0.00 -0.03 12 1 0.11 0.06 -0.03 0.01 0.01 -0.04 0.00 -0.02 0.01 13 1 -0.03 0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 14 1 0.03 0.03 0.02 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.07 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.34 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.18 0.06 -0.27 0.00 0.00 0.00 0.01 0.00 0.00 18 6 -0.08 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.35 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.18 0.05 0.28 0.00 0.00 0.00 0.01 0.00 0.00 21 6 -0.02 0.01 0.00 0.31 0.48 0.13 0.26 0.53 0.12 22 6 0.01 0.01 0.00 -0.31 0.48 -0.13 0.26 -0.53 0.12 23 8 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.01 24 8 0.00 0.00 0.00 -0.18 -0.34 -0.08 -0.16 -0.32 -0.07 25 8 0.00 0.00 0.00 0.18 -0.34 0.08 -0.16 0.32 -0.07 58 59 60 A A A Frequencies -- 3018.2641 3022.5274 3040.8863 Red. masses -- 1.0894 1.0898 1.0963 Frc consts -- 5.8471 5.8658 5.9728 IR Inten -- 0.0196 0.0833 5.6139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 5 1 0.43 0.19 0.25 0.06 0.03 0.03 0.43 0.20 0.25 6 1 0.34 -0.16 -0.25 0.05 -0.02 -0.04 0.32 -0.16 -0.24 7 1 -0.43 0.19 -0.24 -0.06 0.03 -0.03 0.44 -0.20 0.25 8 1 -0.34 -0.16 0.25 -0.05 -0.02 0.04 0.33 0.16 -0.24 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.01 0.03 0.00 -0.05 0.01 0.00 -0.01 16 1 -0.01 -0.03 -0.07 0.05 0.18 0.46 0.01 0.03 0.08 17 1 0.06 0.02 -0.03 -0.40 -0.17 0.23 -0.07 -0.03 0.04 18 6 0.00 0.00 -0.01 -0.03 0.00 0.05 0.01 0.00 -0.01 19 1 0.01 -0.03 0.07 -0.05 0.18 -0.46 0.01 -0.03 0.08 20 1 -0.06 0.02 0.03 0.40 -0.17 -0.23 -0.07 0.03 0.04 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3045.6297 3052.2178 3059.5220 Red. masses -- 1.0973 1.0722 1.0724 Frc consts -- 5.9971 5.8854 5.9143 IR Inten -- 5.2306 6.0398 35.4405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.08 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 -0.03 -0.04 0.00 0.00 0.00 0.02 -0.01 -0.01 7 1 0.08 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 0.03 -0.04 0.00 0.00 0.00 0.02 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.01 -0.05 10 1 0.00 -0.01 0.02 -0.03 0.25 -0.64 0.03 -0.23 0.59 11 6 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.01 -0.04 12 1 0.00 0.01 0.02 0.03 0.26 0.67 0.03 0.22 0.57 13 1 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.33 0.00 14 1 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.33 0.00 15 6 -0.03 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 -0.18 -0.45 0.00 0.00 0.01 0.00 0.01 0.02 17 1 0.39 0.18 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.05 0.18 -0.46 0.00 0.00 -0.01 0.00 -0.01 0.02 20 1 0.39 -0.18 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3061.6578 3063.5032 3099.2632 Red. masses -- 1.0721 1.0736 1.0478 Frc consts -- 5.9209 5.9363 5.9297 IR Inten -- 24.1216 12.0310 4.1269 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 2 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 5 1 -0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.39 -0.15 -0.19 6 1 0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.44 -0.19 -0.28 7 1 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.37 0.14 -0.18 8 1 -0.01 -0.01 0.01 0.02 0.01 -0.01 0.42 0.18 -0.27 9 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 10 1 0.00 0.02 -0.06 -0.02 0.12 -0.31 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 12 1 0.00 0.03 0.08 -0.01 -0.12 -0.30 0.00 0.00 0.01 13 1 0.00 0.71 0.00 0.00 -0.60 0.00 0.00 0.04 0.00 14 1 0.00 0.69 0.00 0.00 0.64 0.00 0.00 -0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.02 17 1 -0.01 0.00 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.02 20 1 0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3101.7491 3102.3612 3105.0546 Red. masses -- 1.0513 1.0473 1.0510 Frc consts -- 5.9593 5.9388 5.9700 IR Inten -- 2.1564 3.1796 1.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.38 0.15 0.19 -0.02 -0.01 -0.01 0.02 0.01 0.01 6 1 -0.41 0.17 0.26 0.02 -0.01 -0.01 -0.03 0.01 0.02 7 1 -0.40 0.15 -0.20 -0.02 0.01 -0.01 -0.02 0.01 -0.01 8 1 0.43 0.18 -0.28 0.02 0.01 -0.01 0.03 0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 14 1 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.03 0.03 0.01 16 1 0.00 0.01 0.03 0.02 0.16 0.47 -0.02 -0.16 -0.47 17 1 0.02 0.01 -0.01 0.39 0.17 -0.27 -0.39 -0.16 0.26 18 6 0.00 0.00 0.00 -0.03 0.02 -0.02 -0.03 0.03 -0.01 19 1 0.00 0.01 -0.03 0.02 -0.16 0.46 0.02 -0.16 0.47 20 1 -0.03 0.01 0.02 0.39 -0.16 -0.26 0.39 -0.17 -0.27 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 8 and mass 15.99491 Atom 25 has atomic number 8 and mass 15.99491 Molecular mass: 180.07864 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1425.633922088.828962766.76517 X 1.00000 0.00001 0.00145 Y -0.00001 1.00000 0.00000 Z -0.00145 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06075 0.04147 0.03131 Rotational constants (GHZ): 1.26592 0.86400 0.65229 Zero-point vibrational energy 564618.6 (Joules/Mol) 134.94709 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.24 212.31 237.22 237.48 333.85 (Kelvin) 392.10 488.81 584.26 645.42 661.59 798.04 842.04 920.38 935.14 995.09 1051.27 1136.48 1174.81 1216.66 1387.61 1404.44 1410.43 1453.86 1480.54 1499.50 1509.13 1576.28 1581.21 1623.51 1630.74 1631.82 1659.58 1667.63 1689.36 1706.38 1751.91 1760.16 1789.68 1815.30 1865.66 1894.76 1930.16 1950.41 1950.62 1972.36 1995.79 1997.48 2009.08 2013.79 2016.29 2018.69 2039.11 2042.84 2046.39 2047.07 3015.35 3126.20 4342.60 4348.74 4375.15 4381.98 4391.46 4401.96 4405.04 4407.69 4459.14 4462.72 4463.60 4467.48 Zero-point correction= 0.215052 (Hartree/Particle) Thermal correction to Energy= 0.224450 Thermal correction to Enthalpy= 0.225394 Thermal correction to Gibbs Free Energy= 0.179860 Sum of electronic and zero-point Energies= 0.001179 Sum of electronic and thermal Energies= 0.010578 Sum of electronic and thermal Enthalpies= 0.011522 Sum of electronic and thermal Free Energies= -0.034013 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 140.845 37.832 95.835 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.471 Rotational 0.889 2.981 30.489 Vibrational 139.067 31.871 23.875 Vibration 1 0.596 1.974 4.505 Vibration 2 0.617 1.905 2.703 Vibration 3 0.623 1.886 2.493 Vibration 4 0.623 1.885 2.491 Vibration 5 0.653 1.792 1.863 Vibration 6 0.676 1.724 1.580 Vibration 7 0.720 1.596 1.213 Vibration 8 0.771 1.457 0.941 Vibration 9 0.808 1.364 0.800 Vibration 10 0.818 1.339 0.767 Vibration 11 0.910 1.129 0.535 Vibration 12 0.942 1.063 0.476 Q Log10(Q) Ln(Q) Total Bot 0.186345D-82 -82.729682 -190.492132 Total V=0 0.153853D+17 16.187105 37.272188 Vib (Bot) 0.190933D-96 -96.719118 -222.704000 Vib (Bot) 1 0.352737D+01 0.547450 1.260551 Vib (Bot) 2 0.137509D+01 0.138331 0.318518 Vib (Bot) 3 0.122428D+01 0.087882 0.202356 Vib (Bot) 4 0.122291D+01 0.087396 0.201237 Vib (Bot) 5 0.848048D+00 -0.071580 -0.164818 Vib (Bot) 6 0.708239D+00 -0.149820 -0.344974 Vib (Bot) 7 0.546645D+00 -0.262294 -0.603955 Vib (Bot) 8 0.436960D+00 -0.359558 -0.827914 Vib (Bot) 9 0.382720D+00 -0.417119 -0.960452 Vib (Bot) 10 0.369947D+00 -0.431860 -0.994395 Vib (Bot) 11 0.281662D+00 -0.550272 -1.267049 Vib (Bot) 12 0.259003D+00 -0.586695 -1.350916 Vib (V=0) 0.157641D+03 2.197669 5.060320 Vib (V=0) 1 0.406263D+01 0.608807 1.401830 Vib (V=0) 2 0.196317D+01 0.292958 0.674561 Vib (V=0) 3 0.182245D+01 0.260655 0.600181 Vib (V=0) 4 0.182118D+01 0.260353 0.599485 Vib (V=0) 5 0.148447D+01 0.171572 0.395059 Vib (V=0) 6 0.136695D+01 0.135753 0.312582 Vib (V=0) 7 0.124082D+01 0.093710 0.215776 Vib (V=0) 8 0.116403D+01 0.065964 0.151887 Vib (V=0) 9 0.112966D+01 0.052949 0.121919 Vib (V=0) 10 0.112198D+01 0.049986 0.115096 Vib (V=0) 11 0.107388D+01 0.030954 0.071274 Vib (V=0) 12 0.106310D+01 0.026574 0.061190 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.949836D+08 7.977649 18.369215 Rotational 0.102751D+07 6.011788 13.842653 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147705 0.000000881 -0.000054942 2 6 0.000072752 0.000000650 -0.000115593 3 6 0.000003253 0.000047150 0.000103833 4 6 -0.000060357 -0.000097999 -0.000009707 5 1 -0.000019094 0.000017553 0.000011738 6 1 -0.000027683 0.000003248 0.000000944 7 1 -0.000002659 -0.000022531 0.000000157 8 1 -0.000027059 -0.000029685 0.000004694 9 6 0.000011623 -0.000048395 -0.000020350 10 1 0.000019550 0.000005067 0.000008575 11 6 0.000072156 0.000040528 -0.000061051 12 1 0.000013169 -0.000016223 -0.000010811 13 1 0.000015469 0.000006029 0.000007224 14 1 0.000014949 -0.000000198 -0.000013608 15 6 0.000043235 -0.000008901 0.000008103 16 1 -0.000009061 -0.000011830 -0.000006407 17 1 0.000013172 -0.000004089 -0.000002962 18 6 0.000055873 0.000100867 0.000091659 19 1 -0.000008206 0.000015387 0.000017940 20 1 -0.000005029 0.000018685 0.000010607 21 6 -0.000003219 -0.000073915 0.000036699 22 6 -0.000082465 -0.000006899 -0.000001844 23 8 0.000017367 0.000041635 -0.000058200 24 8 -0.000027482 0.000096998 0.000028568 25 8 0.000067451 -0.000074012 0.000024733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147705 RMS 0.000045435 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000167470 RMS 0.000027895 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00119 0.00400 0.00483 0.00694 0.01478 Eigenvalues --- 0.01890 0.02054 0.02574 0.02697 0.02897 Eigenvalues --- 0.03133 0.03734 0.03765 0.03866 0.03921 Eigenvalues --- 0.03941 0.04088 0.04186 0.04191 0.04490 Eigenvalues --- 0.04503 0.04596 0.05030 0.05341 0.06504 Eigenvalues --- 0.07035 0.07257 0.07260 0.07322 0.07436 Eigenvalues --- 0.07557 0.07803 0.08480 0.08758 0.09888 Eigenvalues --- 0.10722 0.11096 0.14138 0.16827 0.17307 Eigenvalues --- 0.19747 0.22037 0.28872 0.29916 0.30030 Eigenvalues --- 0.30653 0.30671 0.31681 0.32218 0.32304 Eigenvalues --- 0.32305 0.32400 0.32897 0.33327 0.33696 Eigenvalues --- 0.34348 0.36004 0.36164 0.37030 0.37625 Eigenvalues --- 0.39382 0.40505 0.41163 0.42282 0.43170 Eigenvalues --- 0.53175 0.59042 1.18690 1.19611 Angle between quadratic step and forces= 77.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053261 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88421 0.00017 0.00000 0.00035 0.00035 2.88457 R2 2.87765 -0.00007 0.00000 -0.00016 -0.00016 2.87749 R3 2.11889 -0.00001 0.00000 -0.00005 -0.00005 2.11883 R4 2.11633 0.00001 0.00000 0.00001 0.00001 2.11633 R5 2.88761 -0.00003 0.00000 -0.00014 -0.00014 2.88748 R6 2.11943 0.00001 0.00000 0.00000 0.00000 2.11943 R7 2.88649 0.00015 0.00000 0.00035 0.00035 2.88684 R8 2.88431 0.00015 0.00000 0.00026 0.00026 2.88457 R9 2.88718 0.00010 0.00000 0.00029 0.00029 2.88748 R10 2.11946 0.00000 0.00000 -0.00003 -0.00003 2.11943 R11 2.88691 0.00001 0.00000 -0.00007 -0.00007 2.88684 R12 2.11883 0.00000 0.00000 0.00000 0.00000 2.11883 R13 2.11630 0.00002 0.00000 0.00003 0.00003 2.11633 R14 2.11965 0.00002 0.00000 0.00006 0.00006 2.11971 R15 2.92129 -0.00001 0.00000 0.00007 0.00007 2.92136 R16 2.85701 -0.00003 0.00000 -0.00009 -0.00009 2.85692 R17 2.11973 0.00000 0.00000 -0.00003 -0.00003 2.11971 R18 2.85694 0.00000 0.00000 -0.00002 -0.00002 2.85692 R19 2.11638 -0.00002 0.00000 -0.00002 -0.00002 2.11636 R20 2.11669 -0.00001 0.00000 -0.00003 -0.00003 2.11667 R21 2.87924 -0.00005 0.00000 -0.00016 -0.00015 2.87909 R22 2.11640 -0.00001 0.00000 -0.00005 -0.00005 2.11636 R23 2.11667 0.00000 0.00000 0.00000 0.00000 2.11667 R24 2.64233 0.00001 0.00000 0.00007 0.00007 2.64239 R25 2.30541 -0.00010 0.00000 -0.00008 -0.00008 2.30533 R26 2.64244 -0.00003 0.00000 -0.00004 -0.00004 2.64239 R27 2.30540 -0.00010 0.00000 -0.00007 -0.00007 2.30533 A1 1.92265 -0.00001 0.00000 -0.00004 -0.00004 1.92260 A2 1.91008 0.00001 0.00000 0.00008 0.00008 1.91016 A3 1.90496 0.00003 0.00000 0.00015 0.00015 1.90511 A4 1.92521 0.00000 0.00000 -0.00008 -0.00008 1.92513 A5 1.92541 -0.00002 0.00000 -0.00008 -0.00008 1.92533 A6 1.87481 0.00000 0.00000 -0.00003 -0.00003 1.87478 A7 1.91857 0.00001 0.00000 -0.00005 -0.00005 1.91852 A8 1.92013 0.00000 0.00000 0.00003 0.00003 1.92016 A9 1.90176 0.00001 0.00000 0.00012 0.00012 1.90187 A10 1.91103 -0.00002 0.00000 -0.00009 -0.00009 1.91094 A11 1.88424 -0.00001 0.00000 0.00001 0.00001 1.88425 A12 1.92778 0.00001 0.00000 -0.00003 -0.00003 1.92775 A13 1.91859 -0.00001 0.00000 -0.00006 -0.00006 1.91852 A14 1.92007 0.00000 0.00000 0.00009 0.00009 1.92016 A15 1.90157 0.00004 0.00000 0.00030 0.00030 1.90187 A16 1.91100 0.00001 0.00000 -0.00006 -0.00006 1.91094 A17 1.88443 -0.00002 0.00000 -0.00019 -0.00019 1.88425 A18 1.92783 -0.00001 0.00000 -0.00008 -0.00008 1.92775 A19 1.92261 -0.00001 0.00000 -0.00001 -0.00001 1.92260 A20 1.92526 -0.00002 0.00000 -0.00013 -0.00013 1.92513 A21 1.92541 -0.00001 0.00000 -0.00009 -0.00009 1.92533 A22 1.91014 0.00002 0.00000 0.00002 0.00002 1.91016 A23 1.90485 0.00002 0.00000 0.00026 0.00026 1.90511 A24 1.87484 0.00000 0.00000 -0.00006 -0.00006 1.87478 A25 1.91670 0.00000 0.00000 0.00002 0.00002 1.91671 A26 1.91422 0.00000 0.00000 -0.00006 -0.00006 1.91415 A27 1.97500 0.00000 0.00000 -0.00003 -0.00003 1.97497 A28 1.94135 0.00000 0.00000 -0.00003 -0.00002 1.94133 A29 1.89736 0.00001 0.00000 0.00011 0.00011 1.89747 A30 1.81772 -0.00001 0.00000 -0.00001 -0.00001 1.81771 A31 1.91417 -0.00001 0.00000 -0.00001 -0.00001 1.91415 A32 1.91657 0.00001 0.00000 0.00014 0.00014 1.91671 A33 1.97487 0.00001 0.00000 0.00011 0.00011 1.97497 A34 1.94149 0.00000 0.00000 -0.00016 -0.00016 1.94133 A35 1.81775 -0.00001 0.00000 -0.00004 -0.00004 1.81771 A36 1.89752 0.00000 0.00000 -0.00004 -0.00004 1.89747 A37 1.91394 0.00000 0.00000 -0.00010 -0.00010 1.91383 A38 1.90267 0.00000 0.00000 0.00011 0.00012 1.90278 A39 1.92201 0.00001 0.00000 0.00001 0.00001 1.92202 A40 1.87502 0.00000 0.00000 -0.00001 -0.00001 1.87501 A41 1.92536 -0.00001 0.00000 0.00001 0.00001 1.92537 A42 1.92414 -0.00001 0.00000 -0.00002 -0.00002 1.92412 A43 1.92203 -0.00002 0.00000 -0.00002 -0.00002 1.92202 A44 1.91368 0.00001 0.00000 0.00015 0.00016 1.91383 A45 1.90278 0.00002 0.00000 0.00000 0.00000 1.90278 A46 1.92540 0.00000 0.00000 -0.00002 -0.00002 1.92537 A47 1.92425 -0.00002 0.00000 -0.00013 -0.00013 1.92412 A48 1.87500 0.00000 0.00000 0.00002 0.00002 1.87501 A49 1.93823 0.00002 0.00000 0.00005 0.00005 1.93828 A50 2.32492 0.00001 0.00000 0.00009 0.00009 2.32500 A51 2.01991 -0.00003 0.00000 -0.00014 -0.00014 2.01977 A52 1.93821 0.00002 0.00000 0.00007 0.00007 1.93828 A53 2.32498 0.00001 0.00000 0.00003 0.00003 2.32500 A54 2.01987 -0.00003 0.00000 -0.00010 -0.00010 2.01977 A55 1.91260 -0.00003 0.00000 -0.00009 -0.00009 1.91252 D1 -1.02975 -0.00002 0.00000 -0.00063 -0.00063 -1.03038 D2 -3.13553 0.00000 0.00000 -0.00052 -0.00052 -3.13604 D3 1.03186 -0.00002 0.00000 -0.00057 -0.00057 1.03129 D4 1.08978 -0.00002 0.00000 -0.00070 -0.00070 1.08908 D5 -1.01600 0.00000 0.00000 -0.00058 -0.00058 -1.01659 D6 -3.13180 -0.00002 0.00000 -0.00064 -0.00064 -3.13244 D7 3.13695 0.00000 0.00000 -0.00060 -0.00060 3.13635 D8 1.03118 0.00001 0.00000 -0.00048 -0.00048 1.03069 D9 -1.08462 -0.00001 0.00000 -0.00054 -0.00054 -1.08516 D10 -0.00071 -0.00001 0.00000 0.00071 0.00071 0.00000 D11 2.10986 0.00000 0.00000 0.00065 0.00065 2.11051 D12 -2.10479 -0.00002 0.00000 0.00045 0.00045 -2.10434 D13 -2.11120 -0.00001 0.00000 0.00069 0.00069 -2.11051 D14 -0.00063 0.00000 0.00000 0.00063 0.00063 0.00000 D15 2.06791 -0.00003 0.00000 0.00042 0.00042 2.06833 D16 2.10352 0.00001 0.00000 0.00082 0.00082 2.10434 D17 -2.06909 0.00002 0.00000 0.00076 0.00076 -2.06833 D18 -0.00056 -0.00001 0.00000 0.00056 0.00056 0.00000 D19 -3.11922 0.00001 0.00000 -0.00025 -0.00025 -3.11947 D20 1.02549 0.00001 0.00000 -0.00019 -0.00019 1.02531 D21 -0.99566 0.00001 0.00000 -0.00011 -0.00011 -0.99578 D22 -1.00796 0.00000 0.00000 -0.00029 -0.00029 -1.00825 D23 3.13675 0.00000 0.00000 -0.00023 -0.00023 3.13652 D24 1.11560 0.00001 0.00000 -0.00016 -0.00016 1.11544 D25 1.09155 0.00000 0.00000 -0.00037 -0.00037 1.09118 D26 -1.04692 0.00000 0.00000 -0.00031 -0.00031 -1.04723 D27 -3.06808 0.00000 0.00000 -0.00024 -0.00024 -3.06832 D28 -1.03049 0.00001 0.00000 -0.00044 -0.00044 -1.03093 D29 3.13100 0.00001 0.00000 -0.00050 -0.00050 3.13049 D30 1.08279 -0.00001 0.00000 -0.00061 -0.00061 1.08218 D31 1.05261 0.00002 0.00000 -0.00043 -0.00043 1.05219 D32 -1.06909 0.00002 0.00000 -0.00048 -0.00048 -1.06957 D33 -3.11729 0.00001 0.00000 -0.00060 -0.00060 -3.11789 D34 3.14158 0.00000 0.00000 -0.00054 -0.00054 3.14104 D35 1.01988 0.00000 0.00000 -0.00060 -0.00060 1.01928 D36 -1.02833 -0.00002 0.00000 -0.00071 -0.00071 -1.02904 D37 1.03081 -0.00001 0.00000 -0.00043 -0.00043 1.03038 D38 -1.08879 0.00000 0.00000 -0.00029 -0.00029 -1.08908 D39 -3.13597 -0.00001 0.00000 -0.00038 -0.00038 -3.13635 D40 3.13654 0.00000 0.00000 -0.00049 -0.00049 3.13604 D41 1.01693 0.00001 0.00000 -0.00034 -0.00034 1.01659 D42 -1.03025 -0.00001 0.00000 -0.00044 -0.00044 -1.03069 D43 -1.03094 0.00000 0.00000 -0.00035 -0.00035 -1.03129 D44 3.13264 0.00001 0.00000 -0.00020 -0.00020 3.13244 D45 1.08546 -0.00001 0.00000 -0.00030 -0.00030 1.08516 D46 -1.02494 -0.00001 0.00000 -0.00037 -0.00037 -1.02531 D47 3.11971 -0.00001 0.00000 -0.00025 -0.00025 3.11947 D48 0.99614 -0.00002 0.00000 -0.00036 -0.00036 0.99578 D49 -3.13612 0.00000 0.00000 -0.00040 -0.00040 -3.13652 D50 1.00853 0.00000 0.00000 -0.00028 -0.00028 1.00825 D51 -1.11504 -0.00002 0.00000 -0.00040 -0.00040 -1.11544 D52 1.04738 0.00002 0.00000 -0.00015 -0.00015 1.04723 D53 -1.09115 0.00002 0.00000 -0.00003 -0.00003 -1.09118 D54 3.06846 0.00001 0.00000 -0.00015 -0.00015 3.06832 D55 -3.12981 0.00000 0.00000 -0.00069 -0.00069 -3.13049 D56 -1.08148 0.00000 0.00000 -0.00069 -0.00069 -1.08218 D57 1.03157 -0.00001 0.00000 -0.00064 -0.00064 1.03093 D58 1.07025 0.00000 0.00000 -0.00067 -0.00067 1.06957 D59 3.11857 0.00000 0.00000 -0.00068 -0.00068 3.11789 D60 -1.05156 0.00000 0.00000 -0.00063 -0.00063 -1.05219 D61 -1.01884 0.00001 0.00000 -0.00044 -0.00044 -1.01928 D62 1.02948 0.00001 0.00000 -0.00044 -0.00044 1.02904 D63 -3.14064 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AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 12:21:28 2015.