Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6216. 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 11-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\CisEn do\OptFreq_Endo_Min_SemiAM1 SA4213TS.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; --------------------------------- OptFreq_Endo_Min_SemiAM1 SA4213TS --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.92058 0.0928 0.08775 C -0.36207 2.33069 0.00013 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 C -0.58329 -0.11715 -0.19872 H -0.97072 -1.03932 -0.57871 C -1.35054 1.18383 0.10301 H -2.38235 1.22745 0.38292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.545 estimate D2E/DX2 ! ! R2 R(1,8) 1.07 estimate D2E/DX2 ! ! R3 R(1,12) 1.5226 estimate D2E/DX2 ! ! R4 R(1,20) 1.5452 estimate D2E/DX2 ! ! R5 R(2,5) 1.543 estimate D2E/DX2 ! ! R6 R(2,7) 1.07 estimate D2E/DX2 ! ! R7 R(2,9) 1.5474 estimate D2E/DX2 ! ! R8 R(2,22) 1.5175 estimate D2E/DX2 ! ! R9 R(3,4) 1.07 estimate D2E/DX2 ! ! R10 R(3,5) 1.5283 estimate D2E/DX2 ! ! R11 R(3,15) 1.5365 estimate D2E/DX2 ! ! R12 R(5,6) 1.07 estimate D2E/DX2 ! ! R13 R(5,16) 1.5276 estimate D2E/DX2 ! ! R14 R(9,10) 1.07 estimate D2E/DX2 ! ! R15 R(9,11) 1.07 estimate D2E/DX2 ! ! R16 R(9,12) 1.5497 estimate D2E/DX2 ! ! R17 R(12,13) 1.07 estimate D2E/DX2 ! ! R18 R(12,14) 1.07 estimate D2E/DX2 ! ! R19 R(15,17) 1.443 estimate D2E/DX2 ! ! R20 R(15,18) 1.2584 estimate D2E/DX2 ! ! R21 R(16,17) 1.4553 estimate D2E/DX2 ! ! R22 R(16,19) 1.2584 estimate D2E/DX2 ! ! R23 R(20,21) 1.07 estimate D2E/DX2 ! ! R24 R(20,22) 1.5402 estimate D2E/DX2 ! ! R25 R(22,23) 1.07 estimate D2E/DX2 ! ! A1 A(3,1,8) 109.9833 estimate D2E/DX2 ! ! A2 A(3,1,12) 115.9095 estimate D2E/DX2 ! ! A3 A(3,1,20) 100.9897 estimate D2E/DX2 ! ! A4 A(8,1,12) 110.1757 estimate D2E/DX2 ! ! A5 A(8,1,20) 110.645 estimate D2E/DX2 ! ! A6 A(12,1,20) 108.7637 estimate D2E/DX2 ! ! A7 A(5,2,7) 110.2211 estimate D2E/DX2 ! ! A8 A(5,2,9) 100.0841 estimate D2E/DX2 ! ! A9 A(5,2,22) 116.3901 estimate D2E/DX2 ! ! A10 A(7,2,9) 111.4485 estimate D2E/DX2 ! ! A11 A(7,2,22) 109.5449 estimate D2E/DX2 ! ! A12 A(9,2,22) 108.8387 estimate D2E/DX2 ! ! A13 A(1,3,4) 113.1799 estimate D2E/DX2 ! ! A14 A(1,3,5) 109.2886 estimate D2E/DX2 ! ! A15 A(1,3,15) 109.5767 estimate D2E/DX2 ! ! A16 A(4,3,5) 112.6523 estimate D2E/DX2 ! ! A17 A(4,3,15) 108.7083 estimate D2E/DX2 ! ! A18 A(5,3,15) 102.9138 estimate D2E/DX2 ! ! A19 A(2,5,3) 110.356 estimate D2E/DX2 ! ! A20 A(2,5,6) 103.318 estimate D2E/DX2 ! ! A21 A(2,5,16) 114.1609 estimate D2E/DX2 ! ! A22 A(3,5,6) 112.2034 estimate D2E/DX2 ! ! A23 A(3,5,16) 102.4752 estimate D2E/DX2 ! ! A24 A(6,5,16) 114.594 estimate D2E/DX2 ! ! A25 A(2,9,10) 104.6751 estimate D2E/DX2 ! ! A26 A(2,9,11) 114.3749 estimate D2E/DX2 ! ! A27 A(2,9,12) 109.1296 estimate D2E/DX2 ! ! A28 A(10,9,11) 109.6192 estimate D2E/DX2 ! ! A29 A(10,9,12) 111.4069 estimate D2E/DX2 ! ! A30 A(11,9,12) 107.6784 estimate D2E/DX2 ! ! A31 A(1,12,9) 107.4513 estimate D2E/DX2 ! ! A32 A(1,12,13) 114.9717 estimate D2E/DX2 ! ! A33 A(1,12,14) 105.0383 estimate D2E/DX2 ! ! A34 A(9,12,13) 108.2949 estimate D2E/DX2 ! ! A35 A(9,12,14) 111.7433 estimate D2E/DX2 ! ! A36 A(13,12,14) 109.37 estimate D2E/DX2 ! ! A37 A(3,15,17) 113.057 estimate D2E/DX2 ! ! A38 A(3,15,18) 123.5255 estimate D2E/DX2 ! ! A39 A(17,15,18) 123.3439 estimate D2E/DX2 ! ! A40 A(5,16,17) 110.8116 estimate D2E/DX2 ! ! A41 A(5,16,19) 124.5938 estimate D2E/DX2 ! ! A42 A(17,16,19) 124.5943 estimate D2E/DX2 ! ! A43 A(15,17,16) 100.2631 estimate D2E/DX2 ! ! A44 A(1,20,21) 122.3666 estimate D2E/DX2 ! ! A45 A(1,20,22) 109.4949 estimate D2E/DX2 ! ! A46 A(21,20,22) 128.1099 estimate D2E/DX2 ! ! A47 A(2,22,20) 107.4935 estimate D2E/DX2 ! ! A48 A(2,22,23) 127.955 estimate D2E/DX2 ! ! A49 A(20,22,23) 124.4752 estimate D2E/DX2 ! ! D1 D(8,1,3,4) -50.9073 estimate D2E/DX2 ! ! D2 D(8,1,3,5) -177.3293 estimate D2E/DX2 ! ! D3 D(8,1,3,15) 70.5993 estimate D2E/DX2 ! ! D4 D(12,1,3,4) 74.8713 estimate D2E/DX2 ! ! D5 D(12,1,3,5) -51.5506 estimate D2E/DX2 ! ! D6 D(12,1,3,15) -163.622 estimate D2E/DX2 ! ! D7 D(20,1,3,4) -167.8301 estimate D2E/DX2 ! ! D8 D(20,1,3,5) 65.748 estimate D2E/DX2 ! ! D9 D(20,1,3,15) -46.3234 estimate D2E/DX2 ! ! D10 D(3,1,12,9) 41.6298 estimate D2E/DX2 ! ! D11 D(3,1,12,13) -78.9933 estimate D2E/DX2 ! ! D12 D(3,1,12,14) 160.744 estimate D2E/DX2 ! ! D13 D(8,1,12,9) 167.3106 estimate D2E/DX2 ! ! D14 D(8,1,12,13) 46.6876 estimate D2E/DX2 ! ! D15 D(8,1,12,14) -73.5751 estimate D2E/DX2 ! ! D16 D(20,1,12,9) -71.2538 estimate D2E/DX2 ! ! D17 D(20,1,12,13) 168.1231 estimate D2E/DX2 ! ! D18 D(20,1,12,14) 47.8604 estimate D2E/DX2 ! ! D19 D(3,1,20,21) 100.8726 estimate D2E/DX2 ! ! D20 D(3,1,20,22) -77.3274 estimate D2E/DX2 ! ! D21 D(8,1,20,21) -15.5627 estimate D2E/DX2 ! ! D22 D(8,1,20,22) 166.2373 estimate D2E/DX2 ! ! D23 D(12,1,20,21) -136.711 estimate D2E/DX2 ! ! D24 D(12,1,20,22) 45.089 estimate D2E/DX2 ! ! D25 D(7,2,5,3) -176.0358 estimate D2E/DX2 ! ! D26 D(7,2,5,6) 63.8294 estimate D2E/DX2 ! ! D27 D(7,2,5,16) -61.2663 estimate D2E/DX2 ! ! D28 D(9,2,5,3) 66.493 estimate D2E/DX2 ! ! D29 D(9,2,5,6) -53.6418 estimate D2E/DX2 ! ! D30 D(9,2,5,16) -178.7376 estimate D2E/DX2 ! ! D31 D(22,2,5,3) -50.5314 estimate D2E/DX2 ! ! D32 D(22,2,5,6) -170.6662 estimate D2E/DX2 ! ! D33 D(22,2,5,16) 64.238 estimate D2E/DX2 ! ! D34 D(5,2,9,10) 42.1686 estimate D2E/DX2 ! ! D35 D(5,2,9,11) 162.1495 estimate D2E/DX2 ! ! D36 D(5,2,9,12) -77.1842 estimate D2E/DX2 ! ! D37 D(7,2,9,10) -74.3864 estimate D2E/DX2 ! ! D38 D(7,2,9,11) 45.5945 estimate D2E/DX2 ! ! D39 D(7,2,9,12) 166.2608 estimate D2E/DX2 ! ! D40 D(22,2,9,10) 164.6947 estimate D2E/DX2 ! ! D41 D(22,2,9,11) -75.3244 estimate D2E/DX2 ! ! D42 D(22,2,9,12) 45.3419 estimate D2E/DX2 ! ! D43 D(5,2,22,20) 40.2999 estimate D2E/DX2 ! ! D44 D(5,2,22,23) -142.7949 estimate D2E/DX2 ! ! D45 D(7,2,22,20) 166.1449 estimate D2E/DX2 ! ! D46 D(7,2,22,23) -16.9499 estimate D2E/DX2 ! ! D47 D(9,2,22,20) -71.7749 estimate D2E/DX2 ! ! D48 D(9,2,22,23) 105.1303 estimate D2E/DX2 ! ! D49 D(1,3,5,2) -6.6161 estimate D2E/DX2 ! ! D50 D(1,3,5,6) 108.0176 estimate D2E/DX2 ! ! D51 D(1,3,5,16) -128.568 estimate D2E/DX2 ! ! D52 D(4,3,5,2) -133.3386 estimate D2E/DX2 ! ! D53 D(4,3,5,6) -18.7049 estimate D2E/DX2 ! ! D54 D(4,3,5,16) 104.7095 estimate D2E/DX2 ! ! D55 D(15,3,5,2) 109.7721 estimate D2E/DX2 ! ! D56 D(15,3,5,6) -135.5942 estimate D2E/DX2 ! ! D57 D(15,3,5,16) -12.1798 estimate D2E/DX2 ! ! D58 D(1,3,15,17) 108.5034 estimate D2E/DX2 ! ! D59 D(1,3,15,18) -74.5288 estimate D2E/DX2 ! ! D60 D(4,3,15,17) -127.3368 estimate D2E/DX2 ! ! D61 D(4,3,15,18) 49.631 estimate D2E/DX2 ! ! D62 D(5,3,15,17) -7.679 estimate D2E/DX2 ! ! D63 D(5,3,15,18) 169.2888 estimate D2E/DX2 ! ! D64 D(2,5,16,17) -89.9279 estimate D2E/DX2 ! ! D65 D(2,5,16,19) 89.9055 estimate D2E/DX2 ! ! D66 D(3,5,16,17) 29.3941 estimate D2E/DX2 ! ! D67 D(3,5,16,19) -150.7725 estimate D2E/DX2 ! ! D68 D(6,5,16,17) 151.1912 estimate D2E/DX2 ! ! D69 D(6,5,16,19) -28.9754 estimate D2E/DX2 ! ! D70 D(2,9,12,1) 23.2182 estimate D2E/DX2 ! ! D71 D(2,9,12,13) 147.9708 estimate D2E/DX2 ! ! D72 D(2,9,12,14) -91.5024 estimate D2E/DX2 ! ! D73 D(10,9,12,1) -91.869 estimate D2E/DX2 ! ! D74 D(10,9,12,13) 32.8837 estimate D2E/DX2 ! ! D75 D(10,9,12,14) 153.4105 estimate D2E/DX2 ! ! D76 D(11,9,12,1) 147.9009 estimate D2E/DX2 ! ! D77 D(11,9,12,13) -87.3464 estimate D2E/DX2 ! ! D78 D(11,9,12,14) 33.1804 estimate D2E/DX2 ! ! D79 D(3,15,17,16) 24.659 estimate D2E/DX2 ! ! D80 D(18,15,17,16) -152.3151 estimate D2E/DX2 ! ! D81 D(5,16,17,15) -33.172 estimate D2E/DX2 ! ! D82 D(19,16,17,15) 146.9946 estimate D2E/DX2 ! ! D83 D(1,20,22,2) 23.5242 estimate D2E/DX2 ! ! D84 D(1,20,22,23) -153.5158 estimate D2E/DX2 ! ! D85 D(21,20,22,2) -154.5435 estimate D2E/DX2 ! ! D86 D(21,20,22,23) 28.4165 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920583 0.092804 0.087749 2 6 0 -0.362071 2.330691 0.000131 3 6 0 1.350064 0.891206 -1.163326 4 1 0 2.411969 0.968093 -1.269846 5 6 0 0.659192 2.254438 -1.153982 6 1 0 1.339186 3.050865 -0.934411 7 1 0 -0.893206 3.258827 -0.036738 8 1 0 1.433744 -0.845670 0.116587 9 6 0 0.596058 2.274909 1.213873 10 1 0 1.410531 2.915017 0.945924 11 1 0 0.163619 2.609586 2.133594 12 6 0 1.069289 0.813829 1.420569 13 1 0 2.064126 0.835452 1.813928 14 1 0 0.431981 0.282585 2.096231 15 6 0 0.775496 0.223667 -2.422389 16 6 0 0.034681 2.317446 -2.546703 17 8 0 -0.291418 0.983353 -3.027965 18 8 0 1.227697 -0.844336 -2.910708 19 8 0 -0.172769 3.379327 -3.189310 20 6 0 -0.583286 -0.117150 -0.198717 21 1 0 -0.970724 -1.039321 -0.578708 22 6 0 -1.350537 1.183833 0.103008 23 1 0 -2.382355 1.227454 0.382916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.580895 0.000000 3 C 1.545021 2.521341 0.000000 4 H 2.198507 3.341379 1.070000 0.000000 5 C 2.506568 1.542974 1.528330 2.177231 0.000000 6 H 3.157557 2.070337 2.171785 2.366711 1.070000 7 H 3.650895 1.070000 3.450666 4.206210 2.160318 8 H 1.070000 3.650724 2.159148 2.483719 3.438742 9 C 2.476904 1.547351 2.852058 3.342777 2.368785 10 H 2.990217 2.092387 2.923765 3.114968 2.326044 11 H 3.330566 2.214904 3.902585 4.396929 3.343633 12 C 1.522629 2.523353 2.600256 3.010800 2.978564 13 H 2.199753 3.378171 3.062194 3.106163 3.577129 14 H 2.075752 3.036263 3.440640 3.964940 3.808374 15 C 2.517731 3.406202 1.536547 2.135550 2.397168 16 C 3.560084 2.577586 2.382882 3.017054 1.527631 17 O 3.459725 3.315068 2.485927 3.224828 2.455835 18 O 3.156469 4.591420 2.465851 2.716584 3.607171 19 O 4.768204 3.362738 3.551673 4.022346 2.469837 20 C 1.545239 2.465848 2.384344 3.361045 2.842659 21 H 2.302805 3.473110 3.074861 3.993745 3.719733 22 C 2.519635 1.517541 2.997079 4.010951 2.601005 23 H 3.504847 2.333496 4.053996 5.077838 3.559180 6 7 8 9 10 6 H 0.000000 7 H 2.415086 0.000000 8 H 4.036896 4.720710 0.000000 9 C 2.401972 2.179456 3.412297 0.000000 10 H 1.886586 2.528050 3.851117 1.070000 0.000000 11 H 3.315018 2.499747 4.197658 1.070000 1.748896 12 C 3.259311 3.457332 2.141759 1.549654 2.180992 13 H 3.603743 4.247767 2.470732 2.141804 2.346318 14 H 4.203711 3.894059 2.489071 2.185139 3.034874 15 C 3.244207 4.205722 2.832521 4.178779 4.358000 16 C 2.199801 2.836741 4.365295 3.802485 3.801119 17 O 3.363992 3.806228 4.026129 4.522048 4.734949 18 O 4.369299 5.440026 3.034300 5.209686 5.388856 19 O 2.734679 3.236088 5.600040 4.604222 4.452257 20 C 3.778024 3.394041 2.167618 3.017981 3.805200 21 H 4.710821 4.332877 2.510459 4.080720 4.861241 22 C 3.434626 2.129385 3.445474 2.492729 3.366155 23 H 4.348568 2.553459 4.351022 3.264751 4.189371 11 12 13 14 15 11 H 0.000000 12 C 2.133867 0.000000 13 H 2.619478 1.070000 0.000000 14 H 2.342722 1.070000 1.746211 0.000000 15 C 5.179188 3.899093 4.470037 4.532041 0.000000 16 C 4.691179 4.366981 5.032898 5.084815 2.224449 17 O 5.430781 4.655074 5.386500 5.222237 1.442966 18 O 6.205387 4.640534 5.083649 5.193510 1.258400 19 O 5.388782 5.419915 6.042135 6.155687 3.383130 20 C 3.665056 2.493955 3.459332 2.541130 2.628147 21 H 4.685919 3.404838 4.295322 3.297016 2.836121 22 C 2.906668 2.780004 3.835171 2.821800 3.437960 23 H 3.384840 3.627899 4.687500 3.427640 4.341584 16 17 18 19 20 16 C 0.000000 17 O 1.455251 0.000000 18 O 3.398919 2.379476 0.000000 19 O 1.258400 2.404330 4.458503 0.000000 20 C 3.438340 3.049744 3.341160 4.619256 0.000000 21 H 4.018922 3.248312 3.210810 5.193884 1.070000 22 C 3.197636 3.311332 4.454576 4.128764 1.540218 23 H 3.951306 4.008206 5.307801 4.719495 2.320110 21 22 23 21 H 0.000000 22 C 2.356143 0.000000 23 H 2.838255 1.070000 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146472 1.233609 -0.210044 2 6 0 -0.988612 -1.287566 0.318897 3 6 0 0.110393 0.637568 -0.882440 4 1 0 0.195881 0.894013 -1.917731 5 6 0 0.141948 -0.871938 -0.645394 6 1 0 -0.076570 -1.425534 -1.534597 7 1 0 -0.922629 -2.332923 0.537471 8 1 0 -1.204247 2.283464 -0.408450 9 6 0 -2.223206 -0.969705 -0.558051 10 1 0 -1.960263 -1.321104 -1.533899 11 1 0 -3.126949 -1.444014 -0.236835 12 6 0 -2.467994 0.560489 -0.554848 13 1 0 -2.881826 0.836424 -1.502214 14 1 0 -3.140134 0.852756 0.224709 15 6 0 1.368230 1.126873 -0.148000 16 6 0 1.548528 -1.089512 -0.090551 17 8 0 2.010777 0.090917 0.624060 18 8 0 1.826194 2.294012 -0.255831 19 8 0 2.215730 -2.147365 -0.229688 20 6 0 -0.832348 0.977425 1.281083 21 1 0 -0.462091 1.744671 1.928495 22 6 0 -1.092638 -0.503658 1.614118 23 1 0 -1.349757 -0.869768 2.586102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2740934 0.8855676 0.6667780 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.3512218546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.444609185229E-01 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 0.9991 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.57492 -1.44867 -1.42016 -1.35932 -1.21734 Alpha occ. eigenvalues -- -1.21626 -1.13467 -0.96503 -0.89568 -0.86280 Alpha occ. eigenvalues -- -0.84010 -0.80486 -0.70292 -0.68459 -0.65810 Alpha occ. eigenvalues -- -0.64652 -0.63628 -0.61145 -0.56811 -0.56026 Alpha occ. eigenvalues -- -0.55832 -0.53744 -0.52472 -0.51712 -0.51180 Alpha occ. eigenvalues -- -0.50185 -0.48048 -0.47499 -0.46210 -0.44439 Alpha occ. eigenvalues -- -0.43327 -0.42516 -0.42203 -0.34287 Alpha virt. eigenvalues -- -0.00915 0.00297 0.01256 0.04272 0.07003 Alpha virt. eigenvalues -- 0.09317 0.09535 0.09986 0.11419 0.11760 Alpha virt. eigenvalues -- 0.11935 0.12224 0.12956 0.13384 0.13953 Alpha virt. eigenvalues -- 0.14321 0.14828 0.15162 0.15580 0.16355 Alpha virt. eigenvalues -- 0.16656 0.16850 0.16933 0.17254 0.17366 Alpha virt. eigenvalues -- 0.18990 0.20661 0.21184 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.064827 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.065297 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125849 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863209 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.135090 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858804 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.885081 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.884308 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.160380 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.918056 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.903704 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144522 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.905403 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900461 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.708940 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.701668 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.208330 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.267979 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.256305 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.205652 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.836337 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.165471 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.834327 Mulliken charges: 1 1 C -0.064827 2 C -0.065297 3 C -0.125849 4 H 0.136791 5 C -0.135090 6 H 0.141196 7 H 0.114919 8 H 0.115692 9 C -0.160380 10 H 0.081944 11 H 0.096296 12 C -0.144522 13 H 0.094597 14 H 0.099539 15 C 0.291060 16 C 0.298332 17 O -0.208330 18 O -0.267979 19 O -0.256305 20 C -0.205652 21 H 0.163663 22 C -0.165471 23 H 0.165673 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050866 2 C 0.049621 3 C 0.010942 5 C 0.006105 9 C 0.017860 12 C 0.049613 15 C 0.291060 16 C 0.298332 17 O -0.208330 18 O -0.267979 19 O -0.256305 20 C -0.041989 22 C 0.000202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9062 Y= -0.5067 Z= -1.1294 Tot= 5.0600 N-N= 4.723512218546D+02 E-N=-8.467743571629D+02 KE=-4.712784040794D+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 -0.046157155 0.010665091 -0.033520115 2 6 -0.007603967 -0.039694891 0.023473098 3 6 -0.033163732 -0.004455730 0.003208511 4 1 0.033522203 0.001497072 -0.000516381 5 6 -0.035090762 -0.030262095 -0.021718355 6 1 0.025674885 0.029920464 -0.010505085 7 1 -0.016315182 0.030970854 -0.001730107 8 1 0.016796618 -0.030846657 -0.000157707 9 6 -0.016433459 -0.041971240 -0.004859440 10 1 0.033267041 0.021135787 0.004043041 11 1 -0.018705170 0.013183617 0.025127609 12 6 -0.015015562 0.035629449 -0.046341623 13 1 0.033062031 -0.003275177 0.007578266 14 1 -0.021193967 -0.013467070 0.028052280 15 6 0.017272474 -0.056894437 -0.023381143 16 6 -0.027672204 0.051820174 -0.022226710 17 8 0.063699385 0.027256213 0.020999414 18 8 -0.045310950 0.068065631 0.016816800 19 8 0.004047969 -0.083834468 0.027881373 20 6 -0.051939498 0.146484559 0.059150424 21 1 -0.007450127 -0.006937553 0.004717473 22 6 0.122395929 -0.128709372 -0.049690658 23 1 -0.007686800 0.003719782 -0.006400965 ------------------------------------------------------------------- Cartesian Forces: Max 0.146484559 RMS 0.040917898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145070819 RMS 0.019567705 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00233 0.00365 0.00432 0.00495 0.00535 Eigenvalues --- 0.00615 0.01199 0.01359 0.02048 0.02820 Eigenvalues --- 0.02972 0.03753 0.03955 0.04285 0.04550 Eigenvalues --- 0.04901 0.04984 0.05144 0.05198 0.05604 Eigenvalues --- 0.05762 0.06354 0.07131 0.07309 0.07445 Eigenvalues --- 0.07605 0.08474 0.08553 0.09190 0.11022 Eigenvalues --- 0.12089 0.15204 0.15957 0.15988 0.17852 Eigenvalues --- 0.21162 0.23896 0.24419 0.24964 0.24979 Eigenvalues --- 0.25000 0.25715 0.26823 0.27594 0.27790 Eigenvalues --- 0.28086 0.29082 0.29238 0.29536 0.35555 Eigenvalues --- 0.37107 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.80209 0.80209 RFO step: Lambda=-1.32859765D-01 EMin= 2.32964510D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.03109756 RMS(Int)= 0.00103912 Iteration 2 RMS(Cart)= 0.00129120 RMS(Int)= 0.00023153 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00023152 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91967 -0.00553 0.00000 -0.00453 -0.00492 2.91475 R2 2.02201 0.03511 0.00000 0.03969 0.03969 2.06170 R3 2.87735 0.00137 0.00000 0.00661 0.00643 2.88378 R4 2.92008 -0.02386 0.00000 -0.03789 -0.03792 2.88216 R5 2.91580 0.00763 0.00000 0.01194 0.01201 2.92781 R6 2.02201 0.03502 0.00000 0.03959 0.03959 2.06160 R7 2.92407 0.00601 0.00000 0.00751 0.00758 2.93165 R8 2.86774 -0.02115 0.00000 -0.02961 -0.02902 2.83871 R9 2.02201 0.03343 0.00000 0.03779 0.03779 2.05980 R10 2.88813 0.00303 0.00000 0.01261 0.01214 2.90026 R11 2.90365 -0.00740 0.00000 -0.00960 -0.00961 2.89404 R12 2.02201 0.03643 0.00000 0.04119 0.04119 2.06319 R13 2.88680 -0.01269 0.00000 -0.01617 -0.01617 2.87063 R14 2.02201 0.03695 0.00000 0.04178 0.04178 2.06378 R15 2.02201 0.03328 0.00000 0.03763 0.03763 2.05963 R16 2.92842 -0.01847 0.00000 -0.02191 -0.02214 2.90628 R17 2.02201 0.03346 0.00000 0.03783 0.03783 2.05983 R18 2.02201 0.03702 0.00000 0.04186 0.04186 2.06386 R19 2.72681 -0.04209 0.00000 -0.04719 -0.04722 2.67959 R20 2.37803 -0.08058 0.00000 -0.04922 -0.04922 2.32881 R21 2.75003 -0.04723 0.00000 -0.05457 -0.05455 2.69548 R22 2.37803 -0.08565 0.00000 -0.05232 -0.05232 2.32572 R23 2.02201 0.00700 0.00000 0.00792 0.00792 2.02992 R24 2.91059 -0.14507 0.00000 -0.21013 -0.20949 2.70110 R25 2.02201 0.00589 0.00000 0.00666 0.00666 2.02867 A1 1.91957 -0.00458 0.00000 -0.00238 -0.00249 1.91708 A2 2.02300 0.00947 0.00000 0.00645 0.00696 2.02996 A3 1.76260 0.00506 0.00000 0.01533 0.01474 1.77735 A4 1.92293 0.00021 0.00000 0.00063 0.00042 1.92335 A5 1.93112 0.00813 0.00000 0.00994 0.01027 1.94139 A6 1.89829 -0.01789 0.00000 -0.02903 -0.02904 1.86925 A7 1.92372 -0.00474 0.00000 -0.00684 -0.00714 1.91658 A8 1.74680 0.02036 0.00000 0.03153 0.03191 1.77870 A9 2.03139 -0.01610 0.00000 -0.02715 -0.02701 2.00438 A10 1.94514 -0.00570 0.00000 -0.00407 -0.00416 1.94098 A11 1.91192 0.01287 0.00000 0.01557 0.01566 1.92758 A12 1.89959 -0.00707 0.00000 -0.00865 -0.00879 1.89081 A13 1.97536 0.00269 0.00000 0.00438 0.00457 1.97993 A14 1.90745 -0.00586 0.00000 -0.00716 -0.00741 1.90003 A15 1.91247 0.00209 0.00000 -0.00113 -0.00106 1.91141 A16 1.96615 0.00758 0.00000 0.01129 0.01141 1.97756 A17 1.89732 -0.00163 0.00000 -0.00252 -0.00258 1.89474 A18 1.79618 -0.00564 0.00000 -0.00604 -0.00617 1.79001 A19 1.92608 -0.01351 0.00000 -0.02040 -0.02028 1.90580 A20 1.80324 0.00606 0.00000 0.01725 0.01729 1.82053 A21 1.99248 0.00536 0.00000 0.00196 0.00212 1.99460 A22 1.95832 0.00911 0.00000 0.01396 0.01412 1.97244 A23 1.78853 -0.00082 0.00000 0.00238 0.00200 1.79053 A24 2.00004 -0.00668 0.00000 -0.01622 -0.01622 1.98383 A25 1.82693 0.00843 0.00000 0.02105 0.02119 1.84811 A26 1.99622 0.00558 0.00000 0.00251 0.00248 1.99870 A27 1.90467 -0.01893 0.00000 -0.02816 -0.02836 1.87631 A28 1.91322 -0.00494 0.00000 -0.00784 -0.00795 1.90526 A29 1.94442 0.00524 0.00000 -0.00025 0.00015 1.94457 A30 1.87934 0.00470 0.00000 0.01226 0.01214 1.89149 A31 1.87538 0.00781 0.00000 0.01562 0.01555 1.89092 A32 2.00664 -0.00038 0.00000 -0.00286 -0.00312 2.00351 A33 1.83326 -0.00424 0.00000 -0.00553 -0.00534 1.82793 A34 1.89010 0.00271 0.00000 0.00806 0.00830 1.89840 A35 1.95029 -0.00785 0.00000 -0.01746 -0.01769 1.93260 A36 1.90887 0.00138 0.00000 0.00092 0.00091 1.90978 A37 1.97322 -0.00798 0.00000 -0.00952 -0.00971 1.96350 A38 2.15593 0.02958 0.00000 0.04290 0.04298 2.19890 A39 2.15276 -0.02168 0.00000 -0.03364 -0.03353 2.11922 A40 1.93403 -0.00559 0.00000 -0.00487 -0.00511 1.92892 A41 2.17457 0.02894 0.00000 0.04145 0.04147 2.21604 A42 2.17458 -0.02334 0.00000 -0.03653 -0.03649 2.13809 A43 1.74992 0.02716 0.00000 0.04010 0.04034 1.79026 A44 2.13570 -0.00344 0.00000 -0.00361 -0.00352 2.13218 A45 1.91105 0.01484 0.00000 0.02284 0.02259 1.93364 A46 2.23594 -0.01149 0.00000 -0.01954 -0.01944 2.21650 A47 1.87612 0.02818 0.00000 0.04767 0.04797 1.92409 A48 2.23324 -0.01696 0.00000 -0.02928 -0.02944 2.20379 A49 2.17250 -0.01131 0.00000 -0.01866 -0.01881 2.15369 D1 -0.88850 0.00084 0.00000 0.00194 0.00187 -0.88663 D2 -3.09498 -0.00657 0.00000 -0.01062 -0.01079 -3.10577 D3 1.23219 0.00209 0.00000 0.00088 0.00090 1.23309 D4 1.30675 0.00475 0.00000 0.00590 0.00587 1.31262 D5 -0.89973 -0.00267 0.00000 -0.00665 -0.00679 -0.90651 D6 -2.85574 0.00599 0.00000 0.00484 0.00489 -2.85085 D7 -2.92919 -0.00912 0.00000 -0.01618 -0.01639 -2.94558 D8 1.14752 -0.01653 0.00000 -0.02874 -0.02904 1.11847 D9 -0.80850 -0.00788 0.00000 -0.01724 -0.01736 -0.82586 D10 0.72658 0.00634 0.00000 0.01542 0.01559 0.74217 D11 -1.37869 -0.00256 0.00000 -0.00438 -0.00448 -1.38317 D12 2.80551 -0.00111 0.00000 -0.00001 -0.00013 2.80538 D13 2.92012 0.00783 0.00000 0.01787 0.01815 2.93827 D14 0.81485 -0.00107 0.00000 -0.00193 -0.00192 0.81293 D15 -1.28413 0.00038 0.00000 0.00244 0.00243 -1.28170 D16 -1.24361 0.00657 0.00000 0.01200 0.01277 -1.23085 D17 2.93430 -0.00233 0.00000 -0.00780 -0.00731 2.92700 D18 0.83532 -0.00088 0.00000 -0.00343 -0.00296 0.83237 D19 1.76056 -0.00091 0.00000 0.00898 0.00894 1.76950 D20 -1.34962 0.00241 0.00000 0.01911 0.01931 -1.33031 D21 -0.27162 -0.00158 0.00000 -0.00025 -0.00031 -0.27193 D22 2.90139 0.00174 0.00000 0.00987 0.01006 2.91145 D23 -2.38606 0.00464 0.00000 0.01150 0.01150 -2.37455 D24 0.78695 0.00795 0.00000 0.02162 0.02187 0.80882 D25 -3.07240 0.00829 0.00000 0.01771 0.01778 -3.05462 D26 1.11403 0.00078 0.00000 0.00154 0.00158 1.11561 D27 -1.06930 0.00156 0.00000 0.00833 0.00821 -1.06109 D28 1.16052 0.00629 0.00000 0.00901 0.00907 1.16959 D29 -0.93623 -0.00123 0.00000 -0.00716 -0.00713 -0.94336 D30 -3.11956 -0.00044 0.00000 -0.00037 -0.00051 -3.12006 D31 -0.88194 0.00890 0.00000 0.01130 0.01179 -0.87015 D32 -2.97869 0.00139 0.00000 -0.00487 -0.00442 -2.98310 D33 1.12117 0.00218 0.00000 0.00192 0.00221 1.12338 D34 0.73598 -0.00009 0.00000 -0.00078 -0.00099 0.73499 D35 2.83004 0.00265 0.00000 0.00515 0.00507 2.83512 D36 -1.34712 -0.00143 0.00000 0.00199 0.00169 -1.34542 D37 -1.29829 -0.00316 0.00000 -0.00800 -0.00813 -1.30642 D38 0.79577 -0.00042 0.00000 -0.00206 -0.00207 0.79371 D39 2.90180 -0.00450 0.00000 -0.00523 -0.00545 2.89635 D40 2.87446 -0.01092 0.00000 -0.01911 -0.01920 2.85527 D41 -1.31466 -0.00819 0.00000 -0.01317 -0.01313 -1.32779 D42 0.79137 -0.01226 0.00000 -0.01634 -0.01651 0.77486 D43 0.70337 0.00932 0.00000 0.02505 0.02528 0.72864 D44 -2.49224 0.00753 0.00000 0.01939 0.01957 -2.47267 D45 2.89978 0.00118 0.00000 0.00758 0.00758 2.90736 D46 -0.29583 -0.00060 0.00000 0.00192 0.00188 -0.29395 D47 -1.25271 -0.00226 0.00000 0.00683 0.00661 -1.24610 D48 1.83487 -0.00405 0.00000 0.00117 0.00090 1.83577 D49 -0.11547 0.00525 0.00000 0.01108 0.01123 -0.10424 D50 1.88526 0.00978 0.00000 0.02803 0.02819 1.91346 D51 -2.24393 0.00608 0.00000 0.01745 0.01746 -2.22648 D52 -2.32720 0.00061 0.00000 0.00246 0.00248 -2.32472 D53 -0.32646 0.00514 0.00000 0.01941 0.01944 -0.30702 D54 1.82752 0.00144 0.00000 0.00884 0.00870 1.83623 D55 1.91588 0.00227 0.00000 0.00367 0.00383 1.91971 D56 -2.36657 0.00680 0.00000 0.02062 0.02079 -2.34577 D57 -0.21258 0.00310 0.00000 0.01004 0.01005 -0.20253 D58 1.89374 -0.00164 0.00000 0.00288 0.00247 1.89621 D59 -1.30077 -0.00412 0.00000 -0.00385 -0.00417 -1.30495 D60 -2.22245 0.00199 0.00000 0.00594 0.00576 -2.21668 D61 0.86622 -0.00048 0.00000 -0.00079 -0.00088 0.86535 D62 -0.13402 0.00704 0.00000 0.01464 0.01450 -0.11953 D63 2.95465 0.00456 0.00000 0.00791 0.00786 2.96250 D64 -1.56954 0.00188 0.00000 -0.01089 -0.01071 -1.58025 D65 1.56915 0.00675 0.00000 0.00958 0.00994 1.57909 D66 0.51302 -0.01224 0.00000 -0.03301 -0.03282 0.48020 D67 -2.63148 -0.00738 0.00000 -0.01254 -0.01217 -2.64365 D68 2.63878 -0.00526 0.00000 -0.02310 -0.02302 2.61576 D69 -0.50572 -0.00039 0.00000 -0.00263 -0.00237 -0.50809 D70 0.40523 -0.00860 0.00000 -0.02024 -0.02006 0.38517 D71 2.58258 -0.00256 0.00000 -0.00911 -0.00878 2.57380 D72 -1.59702 -0.00392 0.00000 -0.01348 -0.01319 -1.61020 D73 -1.60342 -0.01054 0.00000 -0.02890 -0.02898 -1.63240 D74 0.57393 -0.00449 0.00000 -0.01777 -0.01770 0.55623 D75 2.67752 -0.00585 0.00000 -0.02214 -0.02211 2.65541 D76 2.58136 -0.01061 0.00000 -0.02696 -0.02708 2.55428 D77 -1.52448 -0.00456 0.00000 -0.01583 -0.01580 -1.54028 D78 0.57911 -0.00592 0.00000 -0.02019 -0.02020 0.55890 D79 0.43038 -0.00634 0.00000 -0.02344 -0.02354 0.40685 D80 -2.65840 -0.00567 0.00000 -0.01940 -0.01987 -2.67827 D81 -0.57896 0.00745 0.00000 0.02928 0.02940 -0.54956 D82 2.56554 0.00248 0.00000 0.00865 0.00968 2.57522 D83 0.41057 -0.00960 0.00000 -0.03042 -0.03064 0.37994 D84 -2.67936 -0.00761 0.00000 -0.02449 -0.02463 -2.70399 D85 -2.69729 -0.00628 0.00000 -0.01999 -0.02008 -2.71737 D86 0.49596 -0.00429 0.00000 -0.01406 -0.01407 0.48189 Item Value Threshold Converged? Maximum Force 0.145071 0.000450 NO RMS Force 0.019568 0.000300 NO Maximum Displacement 0.122771 0.001800 NO RMS Displacement 0.031829 0.001200 NO Predicted change in Energy=-6.142687D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911715 0.102972 0.078298 2 6 0 -0.346897 2.316418 0.002910 3 6 0 1.356081 0.888801 -1.172327 4 1 0 2.438624 0.951518 -1.283064 5 6 0 0.665684 2.259495 -1.168355 6 1 0 1.353993 3.083516 -0.970270 7 1 0 -0.906689 3.251932 -0.037390 8 1 0 1.421704 -0.860957 0.110513 9 6 0 0.590198 2.275862 1.238602 10 1 0 1.425862 2.937959 1.001976 11 1 0 0.126415 2.603551 2.168887 12 6 0 1.058684 0.821843 1.416356 13 1 0 2.069526 0.826406 1.824173 14 1 0 0.395368 0.282302 2.095840 15 6 0 0.775401 0.227056 -2.425434 16 6 0 0.029968 2.314029 -2.546930 17 8 0 -0.256458 0.998428 -3.017813 18 8 0 1.168707 -0.822028 -2.938691 19 8 0 -0.207152 3.321184 -3.213319 20 6 0 -0.582085 -0.070663 -0.175805 21 1 0 -0.996793 -0.991931 -0.540719 22 6 0 -1.285569 1.146368 0.083087 23 1 0 -2.324438 1.182844 0.351180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.547377 0.000000 3 C 1.542418 2.513842 0.000000 4 H 2.214676 3.357947 1.089998 0.000000 5 C 2.503051 1.549329 1.534752 2.206191 0.000000 6 H 3.190414 2.104411 2.203997 2.412401 1.091795 7 H 3.638120 1.090952 3.463032 4.246731 2.176320 8 H 1.091002 3.638026 2.170631 2.502248 3.456051 9 C 2.484175 1.551363 2.884976 3.395492 2.408195 10 H 3.025670 2.127704 2.988564 3.192655 2.397607 11 H 3.352633 2.235604 3.951728 4.471184 3.397994 12 C 1.526032 2.491434 2.606570 3.034456 2.983626 13 H 2.216295 3.372867 3.080894 3.131583 3.602740 14 H 2.090275 3.011468 3.460018 4.004964 3.825877 15 C 2.510509 3.394384 1.531462 2.143867 2.392300 16 C 3.543737 2.577541 2.383146 3.042272 1.519072 17 O 3.428173 3.296975 2.453185 3.205467 2.420977 18 O 3.166053 4.560692 2.466189 2.738477 3.589277 19 O 4.737456 3.372419 3.539185 4.042441 2.463921 20 C 1.525174 2.405287 2.381200 3.375731 2.823423 21 H 2.285694 3.415124 3.077677 4.016237 3.705338 22 C 2.432438 1.502182 2.936106 3.971643 2.571488 23 H 3.422466 2.305851 3.994215 5.040935 3.522640 6 7 8 9 10 6 H 0.000000 7 H 2.451390 0.000000 8 H 4.090420 4.728545 0.000000 9 C 2.472813 2.195800 3.435639 0.000000 10 H 1.978916 2.572869 3.902113 1.092108 0.000000 11 H 3.404647 2.520983 4.232905 1.089911 1.778222 12 C 3.301266 3.446940 2.160747 1.537936 2.187345 13 H 3.662710 4.266901 2.490683 2.152260 2.355625 14 H 4.262252 3.881330 2.510365 2.178783 3.051388 15 C 3.257551 4.205004 2.834168 4.202031 4.418059 16 C 2.197956 2.838095 4.368005 3.826953 3.864266 17 O 3.336701 3.792625 4.007488 4.523906 4.769768 18 O 4.377475 5.414976 3.059929 5.232721 5.452751 19 O 2.743160 3.252795 5.584920 4.641989 4.536773 20 C 3.785289 3.341281 2.172950 2.980096 3.804054 21 H 4.724402 4.274556 2.508064 4.045120 4.867567 22 C 3.439388 2.142770 3.370375 2.475777 3.377280 23 H 4.346221 2.538134 4.274181 3.236867 4.191505 11 12 13 14 15 11 H 0.000000 12 C 2.147070 0.000000 13 H 2.655702 1.090017 0.000000 14 H 2.337919 1.092149 1.781195 0.000000 15 C 5.213127 3.897868 4.482538 4.537555 0.000000 16 C 4.725680 4.358040 5.047709 5.081018 2.219434 17 O 5.442872 4.628459 5.374441 5.204532 1.417977 18 O 6.237653 4.656270 5.119930 5.211919 1.232355 19 O 5.440074 5.411371 6.064941 6.146951 3.340629 20 C 3.626426 2.454316 3.440303 2.498073 2.644284 21 H 4.640156 3.368220 4.278011 3.242411 2.859851 22 C 2.909921 2.716329 3.793470 2.761039 3.374228 23 H 3.365879 3.565170 4.647975 3.354424 4.269908 16 17 18 19 20 16 C 0.000000 17 O 1.426386 0.000000 18 O 3.359324 2.313312 0.000000 19 O 1.230715 2.331491 4.374313 0.000000 20 C 3.418128 3.053849 3.356093 4.568554 0.000000 21 H 4.001061 3.262762 3.235510 5.135103 1.074189 22 C 3.164026 3.270556 4.362246 4.093788 1.429363 23 H 3.901519 3.957355 5.200463 4.664874 2.210155 21 22 23 21 H 0.000000 22 C 2.246074 0.000000 23 H 2.699587 1.073523 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136486 1.224295 -0.207453 2 6 0 -0.999073 -1.264057 0.320140 3 6 0 0.113693 0.635858 -0.892906 4 1 0 0.198573 0.905769 -1.945540 5 6 0 0.145956 -0.879211 -0.650027 6 1 0 -0.057472 -1.460435 -1.551588 7 1 0 -0.931876 -2.324003 0.569492 8 1 0 -1.194772 2.296426 -0.400901 9 6 0 -2.257942 -0.967749 -0.536702 10 1 0 -2.032737 -1.341056 -1.538013 11 1 0 -3.171825 -1.439642 -0.176091 12 6 0 -2.467555 0.555832 -0.539400 13 1 0 -2.900067 0.848682 -1.496118 14 1 0 -3.137972 0.855248 0.269105 15 6 0 1.371340 1.116955 -0.163354 16 6 0 1.540415 -1.094724 -0.087341 17 8 0 1.999732 0.082165 0.574881 18 8 0 1.859989 2.246306 -0.230339 19 8 0 2.226498 -2.112325 -0.179200 20 6 0 -0.848087 0.943311 1.263611 21 1 0 -0.486005 1.703420 1.930704 22 6 0 -1.072472 -0.434590 1.570399 23 1 0 -1.314331 -0.789096 2.554413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3152110 0.8851562 0.6708155 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2362602516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\CisEndo\OptFreq_Endo_Min_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003125 -0.000427 0.001945 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.103753686188 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9978 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 -0.020622949 -0.001541011 -0.026014031 2 6 -0.001334221 -0.008117196 0.020543147 3 6 -0.016793781 0.000599117 0.005159581 4 1 0.018117784 0.001320540 0.001589968 5 6 -0.020145196 -0.017828984 -0.002751469 6 1 0.014590583 0.015583047 -0.009284743 7 1 -0.009045018 0.016933341 -0.001033174 8 1 0.009450283 -0.017145139 -0.000084318 9 6 -0.009796529 -0.025342324 -0.008460993 10 1 0.017987997 0.011328374 0.004931620 11 1 -0.012559147 0.008063124 0.011300650 12 6 -0.004528031 0.023273932 -0.027000961 13 1 0.018145831 -0.003972536 0.002523945 14 1 -0.010008136 -0.006899122 0.018116234 15 6 0.010514903 -0.026945947 -0.004445353 16 6 -0.016954001 0.023014632 0.000987466 17 8 0.038031581 0.016561173 0.003539919 18 8 -0.022850291 0.024918541 0.002021329 19 8 -0.002917108 -0.034506105 0.004970591 20 6 -0.032763019 0.082659501 0.036000398 21 1 -0.005223527 -0.009832833 0.005442314 22 6 0.069392800 -0.078987530 -0.031588344 23 1 -0.010690808 0.006863407 -0.006463776 ------------------------------------------------------------------- Cartesian Forces: Max 0.082659501 RMS 0.022652562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074856010 RMS 0.010102328 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.93D-02 DEPred=-6.14D-02 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8720D-01 Trust test= 9.65D-01 RLast= 3.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00362 0.00431 0.00481 0.00526 Eigenvalues --- 0.00619 0.01157 0.01253 0.02060 0.02814 Eigenvalues --- 0.02964 0.03756 0.03974 0.04294 0.04624 Eigenvalues --- 0.04845 0.04990 0.05148 0.05226 0.05612 Eigenvalues --- 0.05742 0.06387 0.07181 0.07305 0.07366 Eigenvalues --- 0.07573 0.08532 0.08563 0.09170 0.10886 Eigenvalues --- 0.12025 0.15316 0.15851 0.15997 0.17928 Eigenvalues --- 0.21146 0.23271 0.23854 0.24574 0.24974 Eigenvalues --- 0.25484 0.26427 0.26778 0.27668 0.27956 Eigenvalues --- 0.28768 0.29164 0.29235 0.31229 0.36079 Eigenvalues --- 0.36423 0.37189 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.40516 0.80207 0.85833 RFO step: Lambda=-1.87506549D-02 EMin= 2.33457462D-03 Quartic linear search produced a step of 0.83542. Iteration 1 RMS(Cart)= 0.06036059 RMS(Int)= 0.00496982 Iteration 2 RMS(Cart)= 0.00438035 RMS(Int)= 0.00194580 Iteration 3 RMS(Cart)= 0.00002228 RMS(Int)= 0.00194568 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00194568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91475 -0.00426 -0.00411 -0.00437 -0.01041 2.90433 R2 2.06170 0.01956 0.03316 0.01292 0.04607 2.10777 R3 2.88378 0.00216 0.00537 0.00688 0.01288 2.89666 R4 2.88216 -0.00539 -0.03168 0.03809 0.00619 2.88835 R5 2.92781 0.00186 0.01003 -0.01731 -0.00714 2.92067 R6 2.06160 0.01920 0.03308 0.01143 0.04451 2.10611 R7 2.93165 -0.00119 0.00633 -0.02217 -0.01572 2.91593 R8 2.83871 -0.00368 -0.02425 0.03614 0.01375 2.85246 R9 2.05980 0.01791 0.03157 0.00899 0.04056 2.10036 R10 2.90026 0.00734 0.01014 0.02772 0.03569 2.93595 R11 2.89404 -0.00093 -0.00803 0.01195 0.00417 2.89821 R12 2.06319 0.01928 0.03441 0.00869 0.04310 2.10629 R13 2.87063 -0.00410 -0.01351 0.01321 -0.00045 2.87018 R14 2.06378 0.01956 0.03490 0.00887 0.04377 2.10755 R15 2.05963 0.01741 0.03143 0.00704 0.03848 2.09811 R16 2.90628 -0.00841 -0.01850 0.00504 -0.01270 2.89358 R17 2.05983 0.01776 0.03160 0.00822 0.03982 2.09966 R18 2.06386 0.02076 0.03497 0.01420 0.04917 2.11303 R19 2.67959 -0.01901 -0.03945 0.00512 -0.03481 2.64478 R20 2.32881 -0.02935 -0.04112 0.01388 -0.02724 2.30158 R21 2.69548 -0.02345 -0.04557 0.00057 -0.04528 2.65020 R22 2.32572 -0.03037 -0.04371 0.01657 -0.02714 2.29857 R23 2.02992 0.00860 0.00661 0.02417 0.03078 2.06071 R24 2.70110 -0.07486 -0.17501 -0.01832 -0.19164 2.50947 R25 2.02867 0.00896 0.00556 0.02828 0.03384 2.06251 A1 1.91708 -0.00114 -0.00208 0.01264 0.00874 1.92582 A2 2.02996 0.00093 0.00581 -0.05643 -0.04848 1.98148 A3 1.77735 0.00530 0.01232 0.05437 0.06123 1.83857 A4 1.92335 0.00083 0.00035 -0.00504 -0.00506 1.91829 A5 1.94139 0.00468 0.00858 0.01912 0.02888 1.97027 A6 1.86925 -0.01025 -0.02426 -0.01894 -0.04191 1.82734 A7 1.91658 -0.00240 -0.00596 -0.00364 -0.01055 1.90603 A8 1.77870 0.00821 0.02666 -0.03045 -0.00251 1.77620 A9 2.00438 -0.00898 -0.02257 -0.03100 -0.05210 1.95228 A10 1.94098 -0.00202 -0.00347 0.01479 0.01171 1.95270 A11 1.92758 0.00723 0.01308 0.01762 0.03139 1.95896 A12 1.89081 -0.00224 -0.00734 0.03104 0.01924 1.91004 A13 1.97993 0.00119 0.00382 -0.02249 -0.01711 1.96282 A14 1.90003 -0.00329 -0.00619 0.00575 -0.00215 1.89788 A15 1.91141 0.00082 -0.00089 0.01922 0.01945 1.93086 A16 1.97756 0.00421 0.00953 -0.00641 0.00358 1.98114 A17 1.89474 -0.00108 -0.00215 -0.00581 -0.00863 1.88611 A18 1.79001 -0.00221 -0.00516 0.01454 0.00818 1.79819 A19 1.90580 -0.00584 -0.01694 0.01592 -0.00072 1.90508 A20 1.82053 0.00328 0.01444 0.00334 0.01733 1.83785 A21 1.99460 0.00195 0.00177 -0.01232 -0.00822 1.98639 A22 1.97244 0.00508 0.01180 -0.00343 0.00887 1.98131 A23 1.79053 -0.00035 0.00167 0.01347 0.01229 1.80282 A24 1.98383 -0.00423 -0.01355 -0.01632 -0.02966 1.95416 A25 1.84811 0.00441 0.01770 -0.00827 0.01088 1.85899 A26 1.99870 0.00117 0.00208 -0.02125 -0.01901 1.97969 A27 1.87631 -0.00837 -0.02369 0.02572 -0.00097 1.87534 A28 1.90526 -0.00267 -0.00664 -0.00989 -0.01710 1.88817 A29 1.94457 0.00225 0.00013 -0.01133 -0.00990 1.93466 A30 1.89149 0.00323 0.01015 0.02399 0.03490 1.92639 A31 1.89092 0.00542 0.01299 0.01477 0.02646 1.91738 A32 2.00351 -0.00194 -0.00261 -0.02146 -0.02513 1.97838 A33 1.82793 -0.00157 -0.00446 0.01179 0.00850 1.83643 A34 1.89840 0.00320 0.00693 0.02120 0.02988 1.92828 A35 1.93260 -0.00578 -0.01478 -0.01063 -0.02628 1.90632 A36 1.90978 0.00017 0.00076 -0.01663 -0.01602 1.89376 A37 1.96350 -0.00676 -0.00812 -0.01563 -0.02681 1.93669 A38 2.19890 0.02258 0.03590 0.05016 0.08735 2.28625 A39 2.11922 -0.01588 -0.02801 -0.03538 -0.06165 2.05757 A40 1.92892 -0.00407 -0.00427 0.00142 -0.00742 1.92149 A41 2.21604 0.02196 0.03464 0.04472 0.07981 2.29585 A42 2.13809 -0.01797 -0.03049 -0.04709 -0.07597 2.06212 A43 1.79026 0.01860 0.03370 0.05728 0.08912 1.87937 A44 2.13218 -0.00322 -0.00294 -0.02642 -0.02586 2.10633 A45 1.93364 0.00747 0.01887 0.02118 0.03247 1.96611 A46 2.21650 -0.00438 -0.01624 0.00449 -0.00809 2.20841 A47 1.92409 0.01699 0.04007 0.04088 0.07575 1.99983 A48 2.20379 -0.01444 -0.02460 -0.06475 -0.08692 2.11687 A49 2.15369 -0.00267 -0.01572 0.02277 0.00943 2.16312 D1 -0.88663 0.00122 0.00156 0.00510 0.00619 -0.88044 D2 -3.10577 -0.00263 -0.00901 0.02603 0.01589 -3.08988 D3 1.23309 0.00124 0.00075 -0.00374 -0.00264 1.23044 D4 1.31262 0.00211 0.00490 -0.03623 -0.03081 1.28181 D5 -0.90651 -0.00174 -0.00567 -0.01531 -0.02112 -0.92763 D6 -2.85085 0.00213 0.00409 -0.04508 -0.03965 -2.89049 D7 -2.94558 -0.00641 -0.01369 -0.05050 -0.06644 -3.01202 D8 1.11847 -0.01026 -0.02426 -0.02957 -0.05674 1.06173 D9 -0.82586 -0.00639 -0.01451 -0.05934 -0.07527 -0.90113 D10 0.74217 0.00547 0.01303 0.05068 0.06373 0.80590 D11 -1.38317 -0.00141 -0.00374 0.02673 0.02247 -1.36071 D12 2.80538 0.00056 -0.00011 0.05153 0.05050 2.85589 D13 2.93827 0.00538 0.01516 0.01796 0.03397 2.97224 D14 0.81293 -0.00150 -0.00161 -0.00599 -0.00730 0.80563 D15 -1.28170 0.00047 0.00203 0.01881 0.02074 -1.26096 D16 -1.23085 0.00523 0.01066 0.02658 0.04067 -1.19018 D17 2.92700 -0.00165 -0.00610 0.00263 -0.00060 2.92640 D18 0.83237 0.00032 -0.00247 0.02743 0.02744 0.85981 D19 1.76950 0.00286 0.00747 0.12218 0.12984 1.89934 D20 -1.33031 0.00601 0.01613 0.14002 0.15676 -1.17355 D21 -0.27193 -0.00072 -0.00026 0.06978 0.06866 -0.20327 D22 2.91145 0.00243 0.00840 0.08762 0.09558 3.00703 D23 -2.37455 0.00200 0.00961 0.07671 0.08507 -2.28948 D24 0.80882 0.00515 0.01827 0.09455 0.11199 0.92081 D25 -3.05462 0.00481 0.01486 0.00112 0.01703 -3.03759 D26 1.11561 -0.00003 0.00132 -0.00480 -0.00296 1.11265 D27 -1.06109 0.00171 0.00686 0.02104 0.02702 -1.03407 D28 1.16959 0.00389 0.00758 0.00156 0.00944 1.17903 D29 -0.94336 -0.00095 -0.00596 -0.00436 -0.01056 -0.95392 D30 -3.12006 0.00079 -0.00042 0.02148 0.01942 -3.10064 D31 -0.87015 0.00566 0.00985 -0.00198 0.01182 -0.85833 D32 -2.98310 0.00082 -0.00369 -0.00790 -0.00818 -2.99129 D33 1.12338 0.00256 0.00185 0.01794 0.02180 1.14518 D34 0.73499 0.00007 -0.00083 0.02611 0.02487 0.75986 D35 2.83512 0.00050 0.00424 -0.00468 -0.00016 2.83495 D36 -1.34542 -0.00064 0.00142 0.03067 0.03123 -1.31420 D37 -1.30642 -0.00073 -0.00679 0.04042 0.03339 -1.27303 D38 0.79371 -0.00031 -0.00173 0.00963 0.00836 0.80207 D39 2.89635 -0.00144 -0.00455 0.04498 0.03975 2.93610 D40 2.85527 -0.00698 -0.01604 -0.01120 -0.02760 2.82767 D41 -1.32779 -0.00655 -0.01097 -0.04198 -0.05264 -1.38043 D42 0.77486 -0.00769 -0.01379 -0.00664 -0.02125 0.75361 D43 0.72864 0.00645 0.02112 0.09705 0.11930 0.84794 D44 -2.47267 0.00433 0.01635 0.07810 0.09429 -2.37838 D45 2.90736 0.00220 0.00633 0.08259 0.09015 2.99751 D46 -0.29395 0.00008 0.00157 0.06364 0.06515 -0.22881 D47 -1.24610 0.00277 0.00552 0.13195 0.13929 -1.10681 D48 1.83577 0.00064 0.00075 0.11299 0.11428 1.95005 D49 -0.10424 0.00316 0.00938 -0.00336 0.00752 -0.09672 D50 1.91346 0.00649 0.02355 0.00890 0.03393 1.94739 D51 -2.22648 0.00387 0.01458 -0.00399 0.01069 -2.21579 D52 -2.32472 0.00103 0.00207 0.02671 0.02915 -2.29557 D53 -0.30702 0.00436 0.01624 0.03897 0.05556 -0.25146 D54 1.83623 0.00174 0.00727 0.02607 0.03231 1.86854 D55 1.91971 0.00165 0.00320 0.02794 0.03281 1.95252 D56 -2.34577 0.00498 0.01737 0.04020 0.05922 -2.28656 D57 -0.20253 0.00236 0.00840 0.02730 0.03597 -0.16656 D58 1.89621 0.00039 0.00206 0.06830 0.06656 1.96277 D59 -1.30495 -0.00149 -0.00349 0.05036 0.04428 -1.26066 D60 -2.21668 0.00170 0.00481 0.04897 0.05208 -2.16460 D61 0.86535 -0.00019 -0.00073 0.03103 0.02981 0.89516 D62 -0.11953 0.00490 0.01211 0.04651 0.05648 -0.06305 D63 2.96250 0.00302 0.00656 0.02856 0.03420 2.99671 D64 -1.58025 -0.00291 -0.00895 -0.12117 -0.12735 -1.70760 D65 1.57909 0.00200 0.00830 -0.06023 -0.04844 1.53065 D66 0.48020 -0.00919 -0.02742 -0.09960 -0.12459 0.35561 D67 -2.64365 -0.00428 -0.01017 -0.03866 -0.04567 -2.68932 D68 2.61576 -0.00553 -0.01924 -0.10373 -0.12193 2.49383 D69 -0.50809 -0.00061 -0.00198 -0.04279 -0.04301 -0.55110 D70 0.38517 -0.00521 -0.01676 -0.04483 -0.06088 0.32429 D71 2.57380 -0.00201 -0.00733 -0.04805 -0.05407 2.51973 D72 -1.61020 -0.00331 -0.01102 -0.06159 -0.07144 -1.68165 D73 -1.63240 -0.00681 -0.02421 -0.04388 -0.06804 -1.70044 D74 0.55623 -0.00361 -0.01479 -0.04710 -0.06123 0.49500 D75 2.65541 -0.00491 -0.01847 -0.06064 -0.07860 2.57681 D76 2.55428 -0.00698 -0.02262 -0.04023 -0.06321 2.49106 D77 -1.54028 -0.00378 -0.01320 -0.04344 -0.05640 -1.59668 D78 0.55890 -0.00508 -0.01688 -0.05699 -0.07378 0.48513 D79 0.40685 -0.00541 -0.01966 -0.09602 -0.11684 0.29000 D80 -2.67827 -0.00510 -0.01660 -0.08228 -0.10345 -2.78173 D81 -0.54956 0.00632 0.02456 0.11492 0.14136 -0.40820 D82 2.57522 0.00213 0.00809 0.05826 0.07615 2.65137 D83 0.37994 -0.00990 -0.02560 -0.16181 -0.19015 0.18978 D84 -2.70399 -0.00734 -0.02058 -0.13990 -0.16055 -2.86453 D85 -2.71737 -0.00662 -0.01677 -0.14202 -0.16091 -2.87828 D86 0.48189 -0.00405 -0.01175 -0.12010 -0.13130 0.35060 Item Value Threshold Converged? Maximum Force 0.074856 0.000450 NO RMS Force 0.010102 0.000300 NO Maximum Displacement 0.404468 0.001800 NO RMS Displacement 0.060396 0.001200 NO Predicted change in Energy=-4.221322D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890123 0.076236 0.066914 2 6 0 -0.352786 2.311816 0.014929 3 6 0 1.352305 0.870230 -1.165176 4 1 0 2.459597 0.925971 -1.243593 5 6 0 0.661181 2.261606 -1.150434 6 1 0 1.364818 3.105835 -0.964679 7 1 0 -0.925829 3.266221 -0.038504 8 1 0 1.411965 -0.908526 0.111702 9 6 0 0.578491 2.268270 1.244489 10 1 0 1.422215 2.964726 1.027914 11 1 0 0.086752 2.600908 2.182703 12 6 0 1.082584 0.829544 1.387938 13 1 0 2.132444 0.819856 1.751561 14 1 0 0.444961 0.288293 2.130087 15 6 0 0.815918 0.231361 -2.452139 16 6 0 0.020526 2.347921 -2.524828 17 8 0 -0.123498 1.064171 -3.070755 18 8 0 1.127310 -0.798633 -3.022691 19 8 0 -0.280896 3.302494 -3.215805 20 6 0 -0.624669 -0.060057 -0.084684 21 1 0 -1.075284 -1.023138 -0.326684 22 6 0 -1.256384 1.102749 0.026121 23 1 0 -2.329995 1.199052 0.197321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.558387 0.000000 3 C 1.536908 2.525501 0.000000 4 H 2.214210 3.378453 1.111464 0.000000 5 C 2.512009 1.545549 1.553639 2.242074 0.000000 6 H 3.235428 2.130790 2.244613 2.455227 1.114600 7 H 3.672166 1.114506 3.492858 4.288370 2.182714 8 H 1.115384 3.673461 2.190422 2.509927 3.493765 9 C 2.507750 1.543045 2.891330 3.395714 2.396359 10 H 3.090310 2.145474 3.033389 3.223728 2.412209 11 H 3.390566 2.230698 3.975571 4.491694 3.399250 12 C 1.532847 2.478421 2.567645 2.971602 2.944778 13 H 2.221344 3.379084 3.019688 3.014836 3.558769 14 H 2.121278 3.033964 3.467086 3.980843 3.834388 15 C 2.524916 3.432287 1.533668 2.155167 2.416666 16 C 3.554417 2.567301 2.409535 3.100415 1.518831 17 O 3.442152 3.336262 2.418023 3.167017 2.395246 18 O 3.219831 4.592681 2.507207 2.813261 3.617690 19 O 4.749345 3.379979 3.576078 4.128896 2.497342 20 C 1.528447 2.389482 2.437482 3.439188 2.859956 21 H 2.286124 3.429376 3.190783 4.139460 3.805708 22 C 2.379681 1.509456 2.877240 3.930895 2.530669 23 H 3.412752 2.276151 3.940032 5.009091 3.448565 6 7 8 9 10 6 H 0.000000 7 H 2.476003 0.000000 8 H 4.156430 4.787103 0.000000 9 C 2.490030 2.214713 3.474179 0.000000 10 H 1.998408 2.596432 3.980154 1.115269 0.000000 11 H 3.434301 2.530163 4.285016 1.110271 1.802599 12 C 3.285721 3.464947 2.181320 1.531215 2.191795 13 H 3.632205 4.306051 2.489083 2.183987 2.372458 14 H 4.285121 3.930637 2.537982 2.173114 3.055013 15 C 3.282747 4.250847 2.868431 4.227343 4.466503 16 C 2.194452 2.814368 4.414956 3.811223 3.868741 17 O 3.289230 3.832403 4.046876 4.534752 4.774979 18 O 4.420033 5.444611 3.149210 5.283552 5.536898 19 O 2.795464 3.242298 5.627679 4.658582 4.585175 20 C 3.841266 3.340203 2.215026 2.938605 3.817973 21 H 4.838342 4.301626 2.528186 4.004613 4.896478 22 C 3.444523 2.189533 3.342549 2.491912 3.412541 23 H 4.317141 2.510077 4.295518 3.270944 4.229252 11 12 13 14 15 11 H 0.000000 12 C 2.181986 0.000000 13 H 2.746431 1.111090 0.000000 14 H 2.340783 1.118169 1.809266 0.000000 15 C 5.256254 3.895527 4.444172 4.597570 0.000000 16 C 4.714790 4.329339 5.008262 5.107881 2.262247 17 O 5.477645 4.624893 5.329512 5.289035 1.399557 18 O 6.303631 4.701767 5.140358 5.310191 1.217942 19 O 5.456307 5.400835 6.054951 6.179874 3.349336 20 C 3.567618 2.423782 3.427494 2.484083 2.786585 21 H 4.558625 3.320957 4.243259 3.172810 3.109336 22 C 2.949465 2.720287 3.813309 2.825701 3.345972 23 H 3.427478 3.633153 4.740550 3.502205 4.225262 16 17 18 19 20 16 C 0.000000 17 O 1.402424 0.000000 18 O 3.372483 2.244297 0.000000 19 O 1.216353 2.248535 4.340459 0.000000 20 C 3.488400 3.229811 3.499544 4.607478 0.000000 21 H 4.170932 3.576686 3.488592 5.262050 1.090478 22 C 3.112602 3.297811 4.311902 4.037393 1.327953 23 H 3.775572 3.945522 5.129540 4.502522 2.138462 21 22 23 21 H 0.000000 22 C 2.162559 0.000000 23 H 2.605189 1.091432 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138490 1.241805 -0.173928 2 6 0 -1.015499 -1.266554 0.314285 3 6 0 0.099497 0.661686 -0.876021 4 1 0 0.155955 0.953363 -1.947044 5 6 0 0.127251 -0.875160 -0.649901 6 1 0 -0.056022 -1.464684 -1.577913 7 1 0 -0.930882 -2.349740 0.562621 8 1 0 -1.214012 2.338224 -0.364299 9 6 0 -2.264808 -0.968518 -0.540929 10 1 0 -2.051822 -1.363902 -1.561779 11 1 0 -3.185673 -1.460949 -0.163805 12 6 0 -2.447750 0.551403 -0.572429 13 1 0 -2.833272 0.876163 -1.562593 14 1 0 -3.187245 0.849550 0.211509 15 6 0 1.384181 1.136004 -0.185553 16 6 0 1.516147 -1.120203 -0.086191 17 8 0 2.038914 0.069527 0.441114 18 8 0 1.927207 2.226081 -0.170168 19 8 0 2.232389 -2.103142 -0.104765 20 6 0 -0.958173 0.906498 1.306345 21 1 0 -0.726346 1.688739 2.029876 22 6 0 -1.032295 -0.397156 1.548109 23 1 0 -1.179128 -0.825319 2.541257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3234339 0.8763030 0.6647254 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.8203117840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\CisEndo\OptFreq_Endo_Min_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001743 0.001511 0.000927 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.138958648305 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009556433 -0.006961266 -0.010258787 2 6 -0.002102477 0.001264022 0.007027257 3 6 -0.011234022 0.001065884 -0.000070294 4 1 0.003099187 0.002156151 0.002795195 5 6 -0.008244949 -0.009286579 -0.005857150 6 1 0.005768018 0.001756007 -0.009255254 7 1 -0.002325555 0.000959662 0.001274955 8 1 -0.000675839 -0.002084524 -0.001502154 9 6 -0.003459357 -0.011144203 -0.001744590 10 1 0.005164255 0.002633449 0.007002715 11 1 -0.004724633 0.000922217 0.000668767 12 6 -0.000788354 0.008399214 -0.005256454 13 1 0.003589083 -0.001171009 -0.002389509 14 1 0.001383168 -0.000282649 0.006345913 15 6 0.006162202 0.005000157 0.011538038 16 6 0.004350068 -0.002015851 0.013976799 17 8 0.009807782 0.003019289 -0.008612716 18 8 -0.005736257 -0.001719845 -0.002118901 19 8 -0.007425646 -0.000619993 -0.003375354 20 6 0.023169868 -0.017428275 -0.001970678 21 1 0.000287243 -0.003544773 0.006855206 22 6 -0.003514919 0.023682915 0.002035105 23 1 -0.002992432 0.005400000 -0.007108110 ------------------------------------------------------------------- Cartesian Forces: Max 0.023682915 RMS 0.007074355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023623045 RMS 0.003318697 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.52D-02 DEPred=-4.22D-02 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 7.64D-01 DXNew= 8.4853D-01 2.2925D+00 Trust test= 8.34D-01 RLast= 7.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00344 0.00428 0.00453 0.00511 Eigenvalues --- 0.00612 0.00982 0.01161 0.02030 0.02782 Eigenvalues --- 0.03048 0.03685 0.04102 0.04299 0.04543 Eigenvalues --- 0.04910 0.04963 0.05075 0.05205 0.05442 Eigenvalues --- 0.05672 0.06461 0.07238 0.07358 0.07610 Eigenvalues --- 0.07881 0.08366 0.08751 0.09172 0.10755 Eigenvalues --- 0.12390 0.15212 0.15842 0.16021 0.18057 Eigenvalues --- 0.21308 0.22098 0.24128 0.24614 0.24908 Eigenvalues --- 0.26011 0.26473 0.26973 0.27942 0.28042 Eigenvalues --- 0.29061 0.29258 0.30552 0.33929 0.36024 Eigenvalues --- 0.37053 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37344 0.37478 Eigenvalues --- 0.46082 0.80199 0.87366 RFO step: Lambda=-1.80025527D-02 EMin= 2.40966515D-03 Quartic linear search produced a step of 0.17832. Iteration 1 RMS(Cart)= 0.05828905 RMS(Int)= 0.00258062 Iteration 2 RMS(Cart)= 0.00287147 RMS(Int)= 0.00105289 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00105288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90433 -0.00312 -0.00186 -0.01020 -0.01159 2.89274 R2 2.10777 0.00146 0.00822 0.00115 0.00936 2.11713 R3 2.89666 0.00410 0.00230 0.00771 0.01000 2.90666 R4 2.88835 -0.01207 0.00110 -0.04027 -0.03910 2.84924 R5 2.92067 0.00496 -0.00127 0.01360 0.01128 2.93195 R6 2.10611 0.00196 0.00794 0.00261 0.01055 2.11666 R7 2.91593 0.00218 -0.00280 0.01253 0.01011 2.92605 R8 2.85246 -0.00973 0.00245 -0.02984 -0.02725 2.82521 R9 2.10036 0.00300 0.00723 0.00570 0.01293 2.11329 R10 2.93595 -0.00084 0.00636 -0.01100 -0.00554 2.93041 R11 2.89821 -0.00706 0.00074 -0.02761 -0.02619 2.87202 R12 2.10629 0.00343 0.00768 0.00675 0.01443 2.12072 R13 2.87018 -0.00651 -0.00008 -0.01863 -0.01946 2.85071 R14 2.10755 0.00419 0.00780 0.00874 0.01655 2.12410 R15 2.09811 0.00293 0.00686 0.00572 0.01258 2.11069 R16 2.89358 -0.00175 -0.00226 -0.00975 -0.01139 2.88219 R17 2.09966 0.00262 0.00710 0.00476 0.01186 2.11151 R18 2.11303 0.00356 0.00877 0.00655 0.01531 2.12835 R19 2.64478 -0.00173 -0.00621 -0.00534 -0.01117 2.63361 R20 2.30158 0.00098 -0.00486 0.00176 -0.00309 2.29848 R21 2.65020 -0.00243 -0.00807 -0.00411 -0.01249 2.63770 R22 2.29857 0.00327 -0.00484 0.00454 -0.00030 2.29828 R23 2.06071 0.00149 0.00549 0.00139 0.00687 2.06758 R24 2.50947 0.02362 -0.03417 0.10244 0.06861 2.57808 R25 2.06251 0.00231 0.00603 0.00322 0.00926 2.07177 A1 1.92582 0.00116 0.00156 0.00436 0.00511 1.93093 A2 1.98148 -0.00183 -0.00864 -0.01214 -0.02027 1.96121 A3 1.83857 0.00086 0.01092 0.01128 0.02115 1.85973 A4 1.91829 0.00103 -0.00090 0.00365 0.00332 1.92161 A5 1.97027 -0.00116 0.00515 -0.00203 0.00370 1.97397 A6 1.82734 -0.00025 -0.00747 -0.00569 -0.01378 1.81355 A7 1.90603 0.00115 -0.00188 0.01111 0.00836 1.91439 A8 1.77620 0.00156 -0.00045 0.04703 0.04600 1.82220 A9 1.95228 -0.00227 -0.00929 -0.03682 -0.04654 1.90575 A10 1.95270 0.00133 0.00209 0.01174 0.01352 1.96622 A11 1.95896 -0.00100 0.00560 -0.01879 -0.01280 1.94616 A12 1.91004 -0.00054 0.00343 -0.00869 -0.00552 1.90452 A13 1.96282 -0.00091 -0.00305 -0.01301 -0.01594 1.94688 A14 1.89788 0.00332 -0.00038 0.02391 0.02307 1.92094 A15 1.93086 -0.00125 0.00347 -0.00320 0.00139 1.93225 A16 1.98114 -0.00163 0.00064 -0.01211 -0.01081 1.97034 A17 1.88611 0.00095 -0.00154 0.00105 -0.00069 1.88542 A18 1.79819 -0.00054 0.00146 0.00452 0.00444 1.80263 A19 1.90508 -0.00029 -0.00013 -0.00294 -0.00380 1.90127 A20 1.83785 0.00219 0.00309 0.03965 0.04289 1.88075 A21 1.98639 0.00004 -0.00147 -0.00564 -0.00569 1.98070 A22 1.98131 -0.00137 0.00158 -0.01145 -0.00961 1.97170 A23 1.80282 0.00119 0.00219 0.01105 0.01167 1.81449 A24 1.95416 -0.00189 -0.00529 -0.03259 -0.03759 1.91658 A25 1.85899 0.00275 0.00194 0.03525 0.03781 1.89680 A26 1.97969 -0.00135 -0.00339 -0.01781 -0.02051 1.95918 A27 1.87534 0.00046 -0.00017 0.01381 0.01177 1.88711 A28 1.88817 -0.00097 -0.00305 -0.01480 -0.01800 1.87017 A29 1.93466 -0.00351 -0.00177 -0.02524 -0.02649 1.90817 A30 1.92639 0.00247 0.00622 0.00867 0.01521 1.94160 A31 1.91738 0.00269 0.00472 0.01597 0.01874 1.93612 A32 1.97838 -0.00120 -0.00448 -0.01300 -0.01701 1.96137 A33 1.83643 -0.00017 0.00152 0.01054 0.01254 1.84896 A34 1.92828 -0.00032 0.00533 0.00550 0.01181 1.94010 A35 1.90632 -0.00078 -0.00469 -0.00975 -0.01437 1.89195 A36 1.89376 -0.00027 -0.00286 -0.00976 -0.01285 1.88091 A37 1.93669 0.00054 -0.00478 0.00971 0.00291 1.93960 A38 2.28625 0.00550 0.01558 0.01260 0.02905 2.31530 A39 2.05757 -0.00605 -0.01099 -0.02063 -0.03069 2.02688 A40 1.92149 -0.00033 -0.00132 0.01378 0.00823 1.92973 A41 2.29585 0.00610 0.01423 0.01011 0.02602 2.32187 A42 2.06212 -0.00583 -0.01355 -0.02417 -0.03563 2.02649 A43 1.87937 0.00049 0.01589 0.01009 0.02234 1.90172 A44 2.10633 -0.00114 -0.00461 -0.00841 -0.01130 2.09503 A45 1.96611 -0.00173 0.00579 -0.00231 -0.00048 1.96563 A46 2.20841 0.00286 -0.00144 0.01261 0.01307 2.22148 A47 1.99983 -0.00053 0.01351 0.00002 0.00968 2.00951 A48 2.11687 -0.00466 -0.01550 -0.02311 -0.03698 2.07989 A49 2.16312 0.00520 0.00168 0.02540 0.02892 2.19204 D1 -0.88044 0.00002 0.00110 -0.01964 -0.01887 -0.89931 D2 -3.08988 0.00026 0.00283 -0.01269 -0.01060 -3.10048 D3 1.23044 -0.00027 -0.00047 -0.02949 -0.02959 1.20086 D4 1.28181 0.00092 -0.00549 -0.02044 -0.02549 1.25632 D5 -0.92763 0.00116 -0.00377 -0.01349 -0.01722 -0.94485 D6 -2.89049 0.00064 -0.00707 -0.03029 -0.03620 -2.92670 D7 -3.01202 0.00024 -0.01185 -0.02650 -0.03960 -3.05162 D8 1.06173 0.00048 -0.01012 -0.01955 -0.03134 1.03039 D9 -0.90113 -0.00005 -0.01342 -0.03635 -0.05032 -0.95145 D10 0.80590 -0.00033 0.01136 0.03145 0.04278 0.84867 D11 -1.36071 -0.00109 0.00401 0.02148 0.02546 -1.33524 D12 2.85589 -0.00001 0.00901 0.03369 0.04237 2.89826 D13 2.97224 0.00066 0.00606 0.03109 0.03727 3.00950 D14 0.80563 -0.00011 -0.00130 0.02113 0.01995 0.82558 D15 -1.26096 0.00098 0.00370 0.03333 0.03686 -1.22410 D16 -1.19018 -0.00032 0.00725 0.02728 0.03535 -1.15483 D17 2.92640 -0.00109 -0.00011 0.01731 0.01804 2.94444 D18 0.85981 0.00000 0.00489 0.02951 0.03494 0.89475 D19 1.89934 0.00311 0.02315 0.10029 0.12276 2.02210 D20 -1.17355 0.00305 0.02795 0.07196 0.09953 -1.07402 D21 -0.20327 0.00179 0.01224 0.08876 0.10013 -0.10313 D22 3.00703 0.00172 0.01704 0.06043 0.07691 3.08393 D23 -2.28948 0.00132 0.01517 0.08905 0.10285 -2.18663 D24 0.92081 0.00126 0.01997 0.06071 0.07962 1.00044 D25 -3.03759 -0.00033 0.00304 -0.00933 -0.00561 -3.04320 D26 1.11265 0.00017 -0.00053 -0.01722 -0.01757 1.09508 D27 -1.03407 0.00098 0.00482 -0.00083 0.00306 -1.03101 D28 1.17903 -0.00313 0.00168 -0.05138 -0.05001 1.12902 D29 -0.95392 -0.00263 -0.00188 -0.05927 -0.06197 -1.01589 D30 -3.10064 -0.00182 0.00346 -0.04288 -0.04134 3.14120 D31 -0.85833 -0.00238 0.00211 -0.05131 -0.04741 -0.90574 D32 -2.99129 -0.00188 -0.00146 -0.05920 -0.05936 -3.05065 D33 1.14518 -0.00107 0.00389 -0.04281 -0.03873 1.10645 D34 0.75986 0.00200 0.00443 0.06879 0.07379 0.83365 D35 2.83495 0.00184 -0.00003 0.06346 0.06411 2.89907 D36 -1.31420 0.00442 0.00557 0.07276 0.07832 -1.23587 D37 -1.27303 -0.00076 0.00595 0.02483 0.03054 -1.24248 D38 0.80207 -0.00093 0.00149 0.01950 0.02087 0.82294 D39 2.93610 0.00166 0.00709 0.02880 0.03508 2.97118 D40 2.82767 -0.00002 -0.00492 0.04715 0.04159 2.86925 D41 -1.38043 -0.00019 -0.00939 0.04182 0.03191 -1.34852 D42 0.75361 0.00240 -0.00379 0.05112 0.04612 0.79973 D43 0.84794 0.00237 0.02127 0.08441 0.10509 0.95303 D44 -2.37838 0.00282 0.01681 0.11479 0.12999 -2.24838 D45 2.99751 0.00142 0.01608 0.05734 0.07381 3.07132 D46 -0.22881 0.00187 0.01162 0.08772 0.09872 -0.13009 D47 -1.10681 0.00203 0.02484 0.05266 0.07813 -1.02868 D48 1.95005 0.00248 0.02038 0.08305 0.10304 2.05309 D49 -0.09672 0.00199 0.00134 0.03254 0.03399 -0.06273 D50 1.94739 0.00370 0.00605 0.07317 0.07924 2.02664 D51 -2.21579 0.00144 0.00191 0.03446 0.03607 -2.17972 D52 -2.29557 0.00178 0.00520 0.03981 0.04499 -2.25058 D53 -0.25146 0.00349 0.00991 0.08043 0.09024 -0.16122 D54 1.86854 0.00122 0.00576 0.04173 0.04707 1.91561 D55 1.95252 0.00175 0.00585 0.04160 0.04829 2.00081 D56 -2.28656 0.00346 0.01056 0.08222 0.09355 -2.19301 D57 -0.16656 0.00119 0.00641 0.04352 0.05038 -0.11618 D58 1.96277 0.00336 0.01187 0.04921 0.05992 2.02269 D59 -1.26066 0.00299 0.00790 0.07388 0.08107 -1.17959 D60 -2.16460 0.00206 0.00929 0.03166 0.04054 -2.12406 D61 0.89516 0.00169 0.00532 0.05632 0.06169 0.95684 D62 -0.06305 0.00036 0.01007 0.02057 0.03010 -0.03295 D63 2.99671 -0.00001 0.00610 0.04523 0.05125 3.04795 D64 -1.70760 -0.00323 -0.02271 -0.09861 -0.11966 -1.82727 D65 1.53065 -0.00201 -0.00864 -0.09375 -0.10065 1.43000 D66 0.35561 -0.00282 -0.02222 -0.09806 -0.11983 0.23578 D67 -2.68932 -0.00159 -0.00814 -0.09320 -0.10082 -2.79014 D68 2.49383 -0.00473 -0.02174 -0.12242 -0.14391 2.34992 D69 -0.55110 -0.00350 -0.00767 -0.11756 -0.12490 -0.67600 D70 0.32429 -0.00210 -0.01086 -0.06837 -0.07980 0.24449 D71 2.51973 -0.00193 -0.00964 -0.06963 -0.07940 2.44033 D72 -1.68165 -0.00295 -0.01274 -0.08436 -0.09701 -1.77866 D73 -1.70044 -0.00378 -0.01213 -0.10500 -0.11734 -1.81779 D74 0.49500 -0.00361 -0.01092 -0.10626 -0.11694 0.37806 D75 2.57681 -0.00463 -0.01402 -0.12099 -0.13456 2.44225 D76 2.49106 -0.00191 -0.01127 -0.07583 -0.08769 2.40337 D77 -1.59668 -0.00174 -0.01006 -0.07710 -0.08729 -1.68397 D78 0.48513 -0.00275 -0.01316 -0.09182 -0.10490 0.38022 D79 0.29000 -0.00217 -0.02084 -0.08392 -0.10563 0.18437 D80 -2.78173 -0.00241 -0.01845 -0.10649 -0.12579 -2.90752 D81 -0.40820 0.00323 0.02521 0.11564 0.14195 -0.26625 D82 2.65137 0.00289 0.01358 0.11332 0.12988 2.78125 D83 0.18978 -0.00333 -0.03391 -0.09069 -0.12604 0.06375 D84 -2.86453 -0.00323 -0.02863 -0.11926 -0.14907 -3.01360 D85 -2.87828 -0.00319 -0.02869 -0.11997 -0.15009 -3.02837 D86 0.35060 -0.00309 -0.02341 -0.14855 -0.17313 0.17747 Item Value Threshold Converged? Maximum Force 0.023623 0.000450 NO RMS Force 0.003319 0.000300 NO Maximum Displacement 0.317189 0.001800 NO RMS Displacement 0.058220 0.001200 NO Predicted change in Energy=-1.476111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883554 0.063511 0.052736 2 6 0 -0.335484 2.338330 0.021138 3 6 0 1.342454 0.870986 -1.164089 4 1 0 2.457671 0.933618 -1.218649 5 6 0 0.659235 2.263068 -1.167172 6 1 0 1.388402 3.109032 -1.057291 7 1 0 -0.910738 3.298126 -0.028524 8 1 0 1.403941 -0.928020 0.087680 9 6 0 0.560816 2.244626 1.280265 10 1 0 1.419222 2.961105 1.165222 11 1 0 0.014218 2.532151 2.210901 12 6 0 1.100396 0.821134 1.373668 13 1 0 2.170069 0.815645 1.696578 14 1 0 0.503979 0.265119 2.150601 15 6 0 0.843633 0.234332 -2.450817 16 6 0 -0.010081 2.337051 -2.517064 17 8 0 -0.043577 1.077392 -3.117424 18 8 0 1.110686 -0.812303 -3.009953 19 8 0 -0.411878 3.263712 -3.194552 20 6 0 -0.615511 -0.058581 -0.053187 21 1 0 -1.076938 -1.041813 -0.185216 22 6 0 -1.244070 1.151869 -0.022620 23 1 0 -2.328146 1.306815 0.029472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.581057 0.000000 3 C 1.530774 2.524547 0.000000 4 H 2.202578 3.363332 1.118306 0.000000 5 C 2.525182 1.551519 1.550707 2.237066 0.000000 6 H 3.280584 2.174575 2.241064 2.429362 1.122236 7 H 3.699841 1.120086 3.501056 4.284096 2.198335 8 H 1.120338 3.701225 2.192516 2.506499 3.508886 9 C 2.523539 1.548397 2.910792 3.400202 2.449484 10 H 3.149700 2.185353 3.130524 3.297259 2.550469 11 H 3.392286 2.225965 3.989266 4.504174 3.449613 12 C 1.538139 2.488568 2.549762 2.928302 2.954600 13 H 2.218793 3.376902 2.978494 2.931754 3.546649 14 H 2.141439 3.088286 3.472360 3.951664 3.876019 15 C 2.509692 3.453648 1.519809 2.147641 2.407804 16 C 3.545622 2.558976 2.410236 3.121748 1.508531 17 O 3.455060 3.394959 2.403997 3.143606 2.388149 18 O 3.193541 4.604933 2.508862 2.841017 3.613524 19 O 4.739653 3.347063 3.595219 4.191402 2.501768 20 C 1.507754 2.414357 2.435534 3.433251 2.873325 21 H 2.263159 3.466655 3.235807 4.178968 3.860152 22 C 2.391022 1.495037 2.841119 3.896282 2.483412 23 H 3.444033 2.243835 3.884307 4.959953 3.357205 6 7 8 9 10 6 H 0.000000 7 H 2.525898 0.000000 8 H 4.196307 4.819912 0.000000 9 C 2.626073 2.233442 3.492678 0.000000 10 H 2.227643 2.639569 4.035668 1.124027 0.000000 11 H 3.591970 2.541119 4.290942 1.116926 1.803187 12 C 3.350670 3.485153 2.192132 1.525189 2.173609 13 H 3.668027 4.316256 2.493165 2.192031 2.334333 14 H 4.377284 3.993638 2.547382 2.163138 3.012803 15 C 3.240770 4.281606 2.847627 4.247616 4.565340 16 C 2.163943 2.815613 4.409630 3.841115 3.998947 17 O 3.228355 3.901913 4.048416 4.589922 4.901959 18 O 4.389406 5.465409 3.113635 5.296521 5.636123 19 O 2.798718 3.205273 5.625021 4.691338 4.738367 20 C 3.880421 3.369755 2.203169 2.909743 3.839682 21 H 4.905908 4.345945 2.498436 3.953549 4.906918 22 C 3.439614 2.171996 3.368986 2.479767 3.431826 23 H 4.271039 2.444940 4.350442 3.284825 4.250808 11 12 13 14 15 11 H 0.000000 12 C 2.192789 0.000000 13 H 2.803323 1.117364 0.000000 14 H 2.320116 1.126273 1.812477 0.000000 15 C 5.263033 3.877750 4.392977 4.614040 0.000000 16 C 4.732051 4.320759 4.982220 5.132665 2.270384 17 O 5.523650 4.641578 5.305031 5.358329 1.393648 18 O 6.296422 4.678071 5.091556 5.306623 1.216304 19 O 5.471349 5.396461 6.048359 6.196855 3.362527 20 C 3.497792 2.398781 3.403734 2.492934 2.821973 21 H 4.439056 3.262126 4.187404 3.108602 3.232659 22 C 2.911544 2.748732 3.837322 2.926584 3.331144 23 H 3.427354 3.714518 4.822285 3.688530 4.166802 16 17 18 19 20 16 C 0.000000 17 O 1.395813 0.000000 18 O 3.378977 2.216939 0.000000 19 O 1.216196 2.218466 4.355017 0.000000 20 C 3.489453 3.317693 3.505755 4.576819 0.000000 21 H 4.241747 3.762540 3.580155 5.294898 1.094116 22 C 3.024836 3.320322 4.281005 3.900459 1.364262 23 H 3.594392 3.895491 5.055129 4.230350 2.191862 21 22 23 21 H 0.000000 22 C 2.206039 0.000000 23 H 2.669769 1.096331 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128801 1.255421 -0.116050 2 6 0 -1.018824 -1.296413 0.255300 3 6 0 0.087037 0.685230 -0.850821 4 1 0 0.107611 1.006509 -1.921785 5 6 0 0.136122 -0.855501 -0.682201 6 1 0 0.018298 -1.406271 -1.652863 7 1 0 -0.934200 -2.392782 0.468388 8 1 0 -1.197551 2.363397 -0.267111 9 6 0 -2.306957 -0.938290 -0.525722 10 1 0 -2.206346 -1.317305 -1.579127 11 1 0 -3.214741 -1.419586 -0.087766 12 6 0 -2.442342 0.580736 -0.546498 13 1 0 -2.798762 0.940309 -1.542577 14 1 0 -3.209820 0.879802 0.221634 15 6 0 1.377391 1.149501 -0.195642 16 6 0 1.507479 -1.115534 -0.109988 17 8 0 2.086306 0.073776 0.335875 18 8 0 1.909327 2.239457 -0.103810 19 8 0 2.213485 -2.104739 -0.063485 20 6 0 -0.977979 0.864082 1.332200 21 1 0 -0.848856 1.635426 2.097345 22 6 0 -0.967440 -0.488236 1.512019 23 1 0 -0.982693 -1.003438 2.479633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3255308 0.8793057 0.6611654 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6614969752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\CisEndo\OptFreq_Endo_Min_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.012217 -0.003643 -0.000508 Ang= -1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.150288835855 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9968 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003688694 -0.002457309 0.003346785 2 6 0.007541417 0.003471109 0.000817801 3 6 -0.000569128 0.001714471 0.000129500 4 1 0.000176158 0.002082867 0.002713351 5 6 -0.002698222 0.000468254 0.008988298 6 1 0.001019346 -0.002343766 -0.002723808 7 1 0.002205567 -0.000696070 0.002138666 8 1 -0.001281535 0.000908500 -0.001485740 9 6 0.001004789 -0.001427251 -0.009550097 10 1 -0.002271739 0.000331507 0.001349741 11 1 -0.002703170 -0.001435273 -0.002576314 12 6 0.000866725 0.000657781 0.002434074 13 1 -0.000200088 0.000172367 -0.003357335 14 1 0.003974892 0.000371448 0.001535861 15 6 0.002641314 0.003341033 0.005739635 16 6 0.004443871 -0.001721505 0.005124434 17 8 0.001977978 0.000490154 -0.009172259 18 8 -0.000200854 -0.008101621 -0.002719266 19 8 -0.007631238 0.005406318 -0.002076345 20 6 -0.011798574 0.021920478 -0.004392251 21 1 -0.000950082 0.002344135 0.003712122 22 6 0.006448829 -0.024282337 0.003906318 23 1 0.001692439 -0.001215289 -0.003883174 ------------------------------------------------------------------- Cartesian Forces: Max 0.024282337 RMS 0.005470138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022039422 RMS 0.002637017 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.13D-02 DEPred=-1.48D-02 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 7.72D-01 DXNew= 1.4270D+00 2.3148D+00 Trust test= 7.68D-01 RLast= 7.72D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00334 0.00430 0.00433 0.00483 Eigenvalues --- 0.00617 0.00831 0.01323 0.02024 0.02771 Eigenvalues --- 0.02973 0.03689 0.04071 0.04349 0.04543 Eigenvalues --- 0.04937 0.04972 0.05028 0.05182 0.05459 Eigenvalues --- 0.05640 0.06502 0.07320 0.07529 0.07786 Eigenvalues --- 0.08033 0.08293 0.08964 0.09421 0.10611 Eigenvalues --- 0.12539 0.15213 0.15931 0.16065 0.18354 Eigenvalues --- 0.21369 0.21747 0.24293 0.24761 0.24908 Eigenvalues --- 0.26202 0.26544 0.27199 0.28053 0.28088 Eigenvalues --- 0.29135 0.29317 0.30299 0.35976 0.36445 Eigenvalues --- 0.37203 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37494 0.39130 Eigenvalues --- 0.54666 0.80230 0.87050 RFO step: Lambda=-1.07502965D-02 EMin= 2.49371205D-03 Quartic linear search produced a step of 0.26096. Iteration 1 RMS(Cart)= 0.05390752 RMS(Int)= 0.00276215 Iteration 2 RMS(Cart)= 0.00330027 RMS(Int)= 0.00066040 Iteration 3 RMS(Cart)= 0.00001724 RMS(Int)= 0.00066024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89274 -0.00056 -0.00302 0.00109 -0.00197 2.89078 R2 2.11713 -0.00145 0.00244 -0.00652 -0.00408 2.11305 R3 2.90666 -0.00223 0.00261 -0.00635 -0.00372 2.90294 R4 2.84924 0.00293 -0.01020 0.00963 -0.00066 2.84858 R5 2.93195 -0.00591 0.00294 -0.01982 -0.01688 2.91506 R6 2.11666 -0.00182 0.00275 -0.00744 -0.00468 2.11197 R7 2.92605 -0.00932 0.00264 -0.02919 -0.02641 2.89964 R8 2.82521 0.00529 -0.00711 0.00994 0.00272 2.82793 R9 2.11329 0.00016 0.00337 -0.00198 0.00139 2.11468 R10 2.93041 -0.00253 -0.00145 -0.01060 -0.01243 2.91798 R11 2.87202 0.00151 -0.00683 0.00180 -0.00459 2.86744 R12 2.12072 -0.00137 0.00377 -0.00618 -0.00241 2.11831 R13 2.85071 0.00181 -0.00508 0.00656 0.00086 2.85157 R14 2.12410 -0.00166 0.00432 -0.00694 -0.00262 2.12149 R15 2.11069 -0.00119 0.00328 -0.00547 -0.00219 2.10850 R16 2.88219 -0.00343 -0.00297 -0.00461 -0.00727 2.87491 R17 2.11151 -0.00116 0.00309 -0.00546 -0.00236 2.10915 R18 2.12835 -0.00123 0.00400 -0.00600 -0.00201 2.12634 R19 2.63361 0.00412 -0.00291 0.01529 0.01296 2.64657 R20 2.29848 0.00818 -0.00081 0.01167 0.01086 2.30934 R21 2.63770 0.00392 -0.00326 0.01764 0.01433 2.65204 R22 2.29828 0.00780 -0.00008 0.01129 0.01122 2.30949 R23 2.06758 -0.00215 0.00179 -0.00678 -0.00499 2.06259 R24 2.57808 -0.02204 0.01791 -0.06778 -0.05010 2.52798 R25 2.07177 -0.00203 0.00242 -0.00645 -0.00404 2.06773 A1 1.93093 -0.00046 0.00133 -0.01000 -0.00867 1.92225 A2 1.96121 -0.00125 -0.00529 -0.03342 -0.03975 1.92147 A3 1.85973 -0.00011 0.00552 0.01043 0.01643 1.87615 A4 1.92161 -0.00024 0.00087 0.00246 0.00314 1.92474 A5 1.97397 0.00116 0.00097 0.00305 0.00359 1.97756 A6 1.81355 0.00100 -0.00360 0.02911 0.02584 1.83940 A7 1.91439 -0.00052 0.00218 0.00517 0.00745 1.92185 A8 1.82220 -0.00040 0.01200 -0.00640 0.00470 1.82689 A9 1.90575 0.00065 -0.01214 0.01094 -0.00108 1.90466 A10 1.96622 -0.00128 0.00353 -0.01612 -0.01238 1.95384 A11 1.94616 0.00119 -0.00334 0.00427 0.00056 1.94672 A12 1.90452 0.00031 -0.00144 0.00228 0.00118 1.90570 A13 1.94688 0.00007 -0.00416 -0.01060 -0.01491 1.93197 A14 1.92094 -0.00117 0.00602 -0.00434 0.00082 1.92176 A15 1.93225 0.00005 0.00036 0.01196 0.01336 1.94561 A16 1.97034 0.00042 -0.00282 -0.01095 -0.01331 1.95702 A17 1.88542 -0.00033 -0.00018 0.00648 0.00644 1.89186 A18 1.80263 0.00105 0.00116 0.00988 0.00997 1.81260 A19 1.90127 -0.00097 -0.00099 -0.00287 -0.00409 1.89718 A20 1.88075 0.00095 0.01119 0.00511 0.01611 1.89685 A21 1.98070 -0.00033 -0.00148 0.00220 0.00182 1.98252 A22 1.97170 0.00027 -0.00251 -0.00723 -0.00931 1.96239 A23 1.81449 0.00094 0.00305 0.00568 0.00726 1.82174 A24 1.91658 -0.00090 -0.00981 -0.00326 -0.01273 1.90385 A25 1.89680 -0.00162 0.00987 -0.00613 0.00367 1.90048 A26 1.95918 -0.00137 -0.00535 -0.02258 -0.02744 1.93175 A27 1.88711 0.00209 0.00307 0.01653 0.01848 1.90560 A28 1.87017 0.00066 -0.00470 0.00378 -0.00108 1.86909 A29 1.90817 0.00176 -0.00691 0.01511 0.00804 1.91621 A30 1.94160 -0.00148 0.00397 -0.00612 -0.00149 1.94012 A31 1.93612 -0.00320 0.00489 -0.01870 -0.01533 1.92079 A32 1.96137 0.00017 -0.00444 -0.01224 -0.01610 1.94528 A33 1.84896 0.00131 0.00327 0.01831 0.02192 1.87088 A34 1.94010 0.00248 0.00308 0.00359 0.00653 1.94663 A35 1.89195 0.00015 -0.00375 0.01421 0.01119 1.90314 A36 1.88091 -0.00091 -0.00335 -0.00287 -0.00638 1.87453 A37 1.93960 0.00020 0.00076 0.00173 0.00045 1.94005 A38 2.31530 0.00017 0.00758 -0.00286 0.00533 2.32063 A39 2.02688 -0.00034 -0.00801 0.00293 -0.00447 2.02241 A40 1.92973 0.00035 0.00215 0.00892 0.00695 1.93668 A41 2.32187 -0.00007 0.00679 -0.00460 0.00309 2.32496 A42 2.02649 -0.00021 -0.00930 0.00285 -0.00553 2.02096 A43 1.90172 -0.00188 0.00583 0.00022 0.00272 1.90444 A44 2.09503 0.00085 -0.00295 0.00625 0.00210 2.09713 A45 1.96563 0.00191 -0.00012 0.01050 0.00925 1.97488 A46 2.22148 -0.00271 0.00341 -0.01322 -0.01101 2.21047 A47 2.00951 0.00120 0.00253 -0.00283 -0.00125 2.00826 A48 2.07989 0.00056 -0.00965 0.01126 0.00061 2.08051 A49 2.19204 -0.00172 0.00755 -0.00430 0.00224 2.19427 D1 -0.89931 -0.00083 -0.00492 -0.04999 -0.05518 -0.95449 D2 -3.10048 -0.00054 -0.00277 -0.02457 -0.02780 -3.12828 D3 1.20086 -0.00117 -0.00772 -0.04076 -0.04806 1.15280 D4 1.25632 -0.00239 -0.00665 -0.07842 -0.08469 1.17163 D5 -0.94485 -0.00211 -0.00449 -0.05300 -0.05731 -1.00216 D6 -2.92670 -0.00274 -0.00945 -0.06919 -0.07757 -3.00427 D7 -3.05162 -0.00189 -0.01034 -0.05444 -0.06494 -3.11656 D8 1.03039 -0.00161 -0.00818 -0.02902 -0.03756 0.99283 D9 -0.95145 -0.00224 -0.01313 -0.04521 -0.05782 -1.00928 D10 0.84867 0.00252 0.01116 0.06292 0.07337 0.92204 D11 -1.33524 0.00159 0.00664 0.08190 0.08812 -1.24712 D12 2.89826 0.00179 0.01106 0.08071 0.09126 2.98952 D13 3.00950 0.00084 0.00972 0.02785 0.03718 3.04668 D14 0.82558 -0.00009 0.00521 0.04682 0.05194 0.87752 D15 -1.22410 0.00011 0.00962 0.04563 0.05508 -1.16903 D16 -1.15483 0.00266 0.00922 0.04960 0.05859 -1.09624 D17 2.94444 0.00173 0.00471 0.06857 0.07335 3.01778 D18 0.89475 0.00194 0.00912 0.06739 0.07648 0.97124 D19 2.02210 0.00143 0.03204 0.08193 0.11429 2.13640 D20 -1.07402 0.00036 0.02597 0.00498 0.03100 -1.04302 D21 -0.10313 0.00137 0.02613 0.08539 0.11152 0.00838 D22 3.08393 0.00031 0.02007 0.00844 0.02822 3.11216 D23 -2.18663 0.00043 0.02684 0.06251 0.08902 -2.09761 D24 1.00044 -0.00063 0.02078 -0.01444 0.00573 1.00616 D25 -3.04320 -0.00033 -0.00146 -0.02608 -0.02712 -3.07032 D26 1.09508 -0.00066 -0.00458 -0.01869 -0.02320 1.07188 D27 -1.03101 0.00002 0.00080 -0.01961 -0.01971 -1.05073 D28 1.12902 0.00168 -0.01305 -0.00606 -0.01903 1.10998 D29 -1.01589 0.00135 -0.01617 0.00133 -0.01511 -1.03100 D30 3.14120 0.00203 -0.01079 0.00041 -0.01163 3.12957 D31 -0.90574 0.00123 -0.01237 -0.01042 -0.02233 -0.92807 D32 -3.05065 0.00091 -0.01549 -0.00303 -0.01841 -3.06906 D33 1.10645 0.00159 -0.01011 -0.00395 -0.01493 1.09152 D34 0.83365 -0.00025 0.01926 0.03594 0.05537 0.88901 D35 2.89907 -0.00131 0.01673 0.02299 0.04006 2.93913 D36 -1.23587 -0.00262 0.02044 0.01201 0.03288 -1.20300 D37 -1.24248 0.00130 0.00797 0.04213 0.05003 -1.19245 D38 0.82294 0.00024 0.00545 0.02919 0.03473 0.85766 D39 2.97118 -0.00107 0.00915 0.01820 0.02754 2.99872 D40 2.86925 0.00043 0.01085 0.04631 0.05710 2.92635 D41 -1.34852 -0.00062 0.00833 0.03336 0.04180 -1.30672 D42 0.79973 -0.00193 0.01204 0.02238 0.03461 0.83434 D43 0.95303 0.00069 0.02742 -0.00429 0.02271 0.97574 D44 -2.24838 0.00127 0.03392 0.06642 0.09969 -2.14870 D45 3.07132 0.00125 0.01926 0.01233 0.03170 3.10302 D46 -0.13009 0.00183 0.02576 0.08304 0.10868 -0.02141 D47 -1.02868 0.00066 0.02039 -0.00371 0.01709 -1.01159 D48 2.05309 0.00124 0.02689 0.06700 0.09407 2.14716 D49 -0.06273 0.00013 0.00887 0.02266 0.03152 -0.03121 D50 2.02664 0.00083 0.02068 0.02253 0.04306 2.06969 D51 -2.17972 0.00047 0.00941 0.01839 0.02744 -2.15228 D52 -2.25058 0.00063 0.01174 0.04819 0.06007 -2.19051 D53 -0.16122 0.00133 0.02355 0.04806 0.07161 -0.08961 D54 1.91561 0.00098 0.01228 0.04392 0.05599 1.97160 D55 2.00081 0.00021 0.01260 0.03988 0.05298 2.05380 D56 -2.19301 0.00091 0.02441 0.03975 0.06452 -2.12849 D57 -0.11618 0.00056 0.01315 0.03561 0.04890 -0.06728 D58 2.02269 -0.00003 0.01564 0.02455 0.03978 2.06247 D59 -1.17959 0.00047 0.02115 0.06360 0.08435 -1.09524 D60 -2.12406 -0.00013 0.01058 0.02314 0.03394 -2.09012 D61 0.95684 0.00037 0.01610 0.06219 0.07852 1.03536 D62 -0.03295 0.00073 0.00785 0.01859 0.02676 -0.00620 D63 3.04795 0.00123 0.01337 0.05764 0.07133 3.11928 D64 -1.82727 -0.00097 -0.03123 -0.08227 -0.11308 -1.94035 D65 1.43000 -0.00184 -0.02627 -0.16371 -0.18952 1.24048 D66 0.23578 -0.00172 -0.03127 -0.08104 -0.11251 0.12327 D67 -2.79014 -0.00258 -0.02631 -0.16248 -0.18895 -2.97909 D68 2.34992 -0.00132 -0.03755 -0.08797 -0.12578 2.22413 D69 -0.67600 -0.00219 -0.03259 -0.16941 -0.20222 -0.87822 D70 0.24449 -0.00091 -0.02083 -0.04546 -0.06660 0.17789 D71 2.44033 -0.00124 -0.02072 -0.07287 -0.09406 2.34627 D72 -1.77866 -0.00081 -0.02532 -0.06549 -0.09098 -1.86964 D73 -1.81779 -0.00115 -0.03062 -0.05603 -0.08661 -1.90440 D74 0.37806 -0.00148 -0.03052 -0.08344 -0.11407 0.26398 D75 2.44225 -0.00104 -0.03511 -0.07606 -0.11099 2.33126 D76 2.40337 -0.00218 -0.02288 -0.06648 -0.08944 2.31393 D77 -1.68397 -0.00250 -0.02278 -0.09389 -0.11691 -1.80088 D78 0.38022 -0.00207 -0.02738 -0.08651 -0.11383 0.26640 D79 0.18437 -0.00216 -0.02756 -0.07201 -0.09983 0.08455 D80 -2.90752 -0.00259 -0.03283 -0.10377 -0.13642 -3.04394 D81 -0.26625 0.00270 0.03704 0.09730 0.13455 -0.13171 D82 2.78125 0.00340 0.03389 0.16290 0.19688 2.97813 D83 0.06375 0.00019 -0.03289 0.00937 -0.02389 0.03985 D84 -3.01360 -0.00053 -0.03890 -0.06719 -0.10658 -3.12019 D85 -3.02837 -0.00109 -0.03917 -0.07505 -0.11414 3.14068 D86 0.17747 -0.00181 -0.04518 -0.15160 -0.19682 -0.01936 Item Value Threshold Converged? Maximum Force 0.022039 0.000450 NO RMS Force 0.002637 0.000300 NO Maximum Displacement 0.278874 0.001800 NO RMS Displacement 0.053964 0.001200 NO Predicted change in Energy=-7.623036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844851 0.055450 0.050315 2 6 0 -0.324914 2.338182 0.021330 3 6 0 1.337024 0.868243 -1.148525 4 1 0 2.453516 0.943584 -1.143660 5 6 0 0.660433 2.256178 -1.162704 6 1 0 1.400120 3.093648 -1.072926 7 1 0 -0.882785 3.306113 -0.009254 8 1 0 1.344881 -0.944526 0.068832 9 6 0 0.558530 2.224669 1.270766 10 1 0 1.395987 2.968220 1.192516 11 1 0 -0.022227 2.480266 2.188552 12 6 0 1.126668 0.815910 1.354962 13 1 0 2.216947 0.827456 1.593435 14 1 0 0.606872 0.259340 2.183299 15 6 0 0.905179 0.240088 -2.460538 16 6 0 -0.009813 2.332541 -2.512510 17 8 0 0.073705 1.103497 -3.184821 18 8 0 1.150456 -0.833390 -2.990528 19 8 0 -0.559452 3.236825 -3.123879 20 6 0 -0.657006 -0.030440 -0.046235 21 1 0 -1.149351 -1.003891 -0.082482 22 6 0 -1.254282 1.166488 -0.032041 23 1 0 -2.333488 1.342453 -0.072198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.565162 0.000000 3 C 1.529733 2.508250 0.000000 4 H 2.191383 3.319906 1.119042 0.000000 5 C 2.519649 1.542586 1.544131 2.222254 0.000000 6 H 3.286433 2.178042 2.227583 2.395292 1.120961 7 H 3.681723 1.117607 3.488366 4.242561 2.194159 8 H 1.118179 3.683292 2.183609 2.502832 3.497093 9 C 2.505393 1.534421 2.880784 3.325899 2.435807 10 H 3.176886 2.174884 3.145449 3.267298 2.568094 11 H 3.347180 2.192865 3.947437 4.426549 3.427413 12 C 1.536172 2.490578 2.512854 2.831950 2.937753 13 H 2.204509 3.348860 2.879977 2.749752 3.472792 14 H 2.155883 3.140688 3.464814 3.866128 3.896918 15 C 2.518355 3.474881 1.517382 2.150912 2.410165 16 C 3.533223 2.553364 2.412176 3.141806 1.508986 17 O 3.487000 3.458721 2.407866 3.139333 2.400391 18 O 3.182790 4.615938 2.514625 2.875157 3.623051 19 O 4.708367 3.279468 3.620611 4.272961 2.509182 20 C 1.507406 2.392743 2.449251 3.439246 2.865445 21 H 2.262008 3.443824 3.289893 4.230770 3.882042 22 C 2.376457 1.496477 2.837315 3.877261 2.476280 23 H 3.431214 2.243790 3.854350 4.921640 3.314764 6 7 8 9 10 6 H 0.000000 7 H 2.527488 0.000000 8 H 4.196845 4.799638 0.000000 9 C 2.637478 2.210285 3.479481 0.000000 10 H 2.268915 2.598311 4.071223 1.122642 0.000000 11 H 3.610616 2.500586 4.253398 1.115768 1.800421 12 C 3.340286 3.478520 2.191091 1.521339 2.175169 13 H 3.593371 4.280268 2.494961 2.192412 2.327570 14 H 4.389254 4.038464 2.542622 2.167388 2.990382 15 C 3.211424 4.313481 2.827429 4.240443 4.585673 16 C 2.153973 2.824220 4.386079 3.827249 4.013425 17 O 3.190639 3.981283 4.049264 4.619993 4.938289 18 O 4.377347 5.491589 3.067545 5.278327 5.657772 19 O 2.840216 3.132130 5.594960 4.646208 4.746278 20 C 3.878890 3.344388 2.203712 2.880545 3.839433 21 H 4.926521 4.318860 2.499523 3.895092 4.886924 22 C 3.441401 2.171756 3.349956 2.470495 3.430701 23 H 4.243580 2.442225 4.333655 3.308418 4.260470 11 12 13 14 15 11 H 0.000000 12 C 2.187445 0.000000 13 H 2.846023 1.116114 0.000000 14 H 2.308312 1.125211 1.806388 0.000000 15 C 5.243331 3.865057 4.301213 4.653448 0.000000 16 C 4.703399 4.306867 4.907395 5.170019 2.284353 17 O 5.547777 4.669161 5.244179 5.460182 1.400504 18 O 6.259263 4.648015 4.990844 5.315829 1.222050 19 O 5.392858 5.363194 5.980510 6.196118 3.400823 20 C 3.420652 2.420982 3.418203 2.579183 2.888332 21 H 4.308985 3.249336 4.182642 3.132704 3.379901 22 C 2.859197 2.777699 3.847928 3.032251 3.379214 23 H 3.427468 3.779777 4.872989 3.860845 4.172330 16 17 18 19 20 16 C 0.000000 17 O 1.403397 0.000000 18 O 3.405561 2.224562 0.000000 19 O 1.222131 2.226138 4.416812 0.000000 20 C 3.476356 3.416207 3.546901 4.489592 0.000000 21 H 4.281981 3.944802 3.711458 5.251833 1.091478 22 C 3.010168 3.421628 4.305221 3.785307 1.337751 23 H 3.512102 3.942093 5.038731 4.006071 2.167049 21 22 23 21 H 0.000000 22 C 2.173499 0.000000 23 H 2.628234 1.094194 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.113609 1.259991 -0.026976 2 6 0 -1.029987 -1.294425 0.192168 3 6 0 0.079231 0.716807 -0.815751 4 1 0 0.044459 1.068594 -1.877491 5 6 0 0.125682 -0.823300 -0.714497 6 1 0 0.023901 -1.321006 -1.713739 7 1 0 -0.974544 -2.400560 0.341952 8 1 0 -1.155718 2.374185 -0.111373 9 6 0 -2.304266 -0.880102 -0.555493 10 1 0 -2.241701 -1.250662 -1.613367 11 1 0 -3.203193 -1.353947 -0.094689 12 6 0 -2.417931 0.636961 -0.546978 13 1 0 -2.686122 1.033348 -1.555275 14 1 0 -3.237140 0.939745 0.162473 15 6 0 1.396341 1.160844 -0.207063 16 6 0 1.494069 -1.120760 -0.152294 17 8 0 2.151667 0.061684 0.220418 18 8 0 1.908774 2.257583 -0.039786 19 8 0 2.129194 -2.153533 0.001333 20 6 0 -0.976716 0.774231 1.393437 21 1 0 -0.936577 1.490181 2.216315 22 6 0 -0.962690 -0.559653 1.494099 23 1 0 -0.891183 -1.129316 2.425566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3126698 0.8844103 0.6613147 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6002601248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\CisEndo\OptFreq_Endo_Min_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.015009 -0.000558 0.004779 Ang= -1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.156872434712 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9967 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000570776 -0.004781167 0.002920308 2 6 0.001719217 0.006623500 -0.002981082 3 6 0.002279943 -0.001479172 -0.004029044 4 1 0.000620616 0.001011890 0.001571970 5 6 -0.002301792 0.001851081 0.000793922 6 1 0.001170023 -0.000727591 -0.001302760 7 1 0.000516304 0.001120212 0.000804950 8 1 -0.001412038 -0.000973687 -0.000939393 9 6 0.002520414 0.002072393 -0.000021893 10 1 -0.000902061 0.000333244 0.001098864 11 1 -0.002089876 -0.000954093 0.000415411 12 6 -0.000795851 -0.002542555 0.002673129 13 1 0.000811306 0.000800006 -0.002306311 14 1 0.002606301 0.000274393 -0.000125897 15 6 -0.001655856 -0.002618697 -0.002351552 16 6 -0.004100725 -0.000992527 -0.004436959 17 8 0.005852050 0.003845267 0.001765009 18 8 -0.001372808 0.004799394 0.002313771 19 8 0.001289596 -0.005014584 0.003630516 20 6 0.004847643 -0.006936829 0.002691414 21 1 -0.000320414 -0.001057884 -0.000634912 22 6 -0.008130904 0.005286184 -0.001706813 23 1 -0.000580312 0.000061222 0.000157352 ------------------------------------------------------------------- Cartesian Forces: Max 0.008130904 RMS 0.002778526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009723817 RMS 0.001448698 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.58D-03 DEPred=-7.62D-03 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-01 DXNew= 2.4000D+00 2.3474D+00 Trust test= 8.64D-01 RLast= 7.82D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00325 0.00404 0.00422 0.00549 Eigenvalues --- 0.00669 0.00770 0.01196 0.02035 0.02772 Eigenvalues --- 0.02983 0.03657 0.04123 0.04417 0.04626 Eigenvalues --- 0.04873 0.04950 0.04982 0.05046 0.05448 Eigenvalues --- 0.05584 0.06434 0.07346 0.07719 0.07833 Eigenvalues --- 0.07927 0.08173 0.08908 0.09449 0.10491 Eigenvalues --- 0.12469 0.15348 0.15931 0.16100 0.18464 Eigenvalues --- 0.21397 0.21830 0.24268 0.24794 0.24990 Eigenvalues --- 0.26237 0.26530 0.27312 0.28108 0.28148 Eigenvalues --- 0.29142 0.29368 0.30878 0.35913 0.36703 Eigenvalues --- 0.37200 0.37207 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37289 0.37582 0.39508 Eigenvalues --- 0.61482 0.80235 0.89434 RFO step: Lambda=-4.31909707D-03 EMin= 2.48328943D-03 Quartic linear search produced a step of 0.32257. Iteration 1 RMS(Cart)= 0.05489432 RMS(Int)= 0.00292827 Iteration 2 RMS(Cart)= 0.00313580 RMS(Int)= 0.00107959 Iteration 3 RMS(Cart)= 0.00001071 RMS(Int)= 0.00107956 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89078 0.00381 -0.00063 0.01529 0.01434 2.90511 R2 2.11305 0.00022 -0.00132 0.00078 -0.00054 2.11252 R3 2.90294 0.00128 -0.00120 0.00116 0.00012 2.90307 R4 2.84858 0.00048 -0.00021 0.00416 0.00394 2.85252 R5 2.91506 0.00033 -0.00545 -0.00301 -0.00831 2.90675 R6 2.11197 0.00069 -0.00151 0.00212 0.00061 2.11258 R7 2.89964 0.00218 -0.00852 0.00785 -0.00047 2.89916 R8 2.82793 0.00465 0.00088 0.01625 0.01688 2.84481 R9 2.11468 0.00069 0.00045 0.00325 0.00370 2.11838 R10 2.91798 0.00284 -0.00401 0.00837 0.00367 2.92165 R11 2.86744 -0.00124 -0.00148 -0.00662 -0.00721 2.86023 R12 2.11831 0.00012 -0.00078 0.00077 -0.00001 2.11830 R13 2.85157 -0.00016 0.00028 0.00066 -0.00018 2.85139 R14 2.12149 -0.00053 -0.00084 -0.00135 -0.00220 2.11929 R15 2.10850 0.00121 -0.00071 0.00419 0.00349 2.11198 R16 2.87491 0.00393 -0.00235 0.01580 0.01405 2.88897 R17 2.10915 0.00031 -0.00076 0.00131 0.00055 2.10970 R18 2.12634 -0.00143 -0.00065 -0.00409 -0.00473 2.12161 R19 2.64657 -0.00282 0.00418 -0.00827 -0.00314 2.64343 R20 2.30934 -0.00549 0.00350 -0.00698 -0.00348 2.30586 R21 2.65204 -0.00442 0.00462 -0.01256 -0.00817 2.64386 R22 2.30949 -0.00611 0.00362 -0.00791 -0.00429 2.30521 R23 2.06259 0.00111 -0.00161 0.00259 0.00099 2.06358 R24 2.52798 0.00972 -0.01616 0.02478 0.00830 2.53628 R25 2.06773 0.00058 -0.00130 0.00102 -0.00028 2.06744 A1 1.92225 0.00057 -0.00280 -0.00208 -0.00435 1.91790 A2 1.92147 -0.00228 -0.01282 -0.03512 -0.04930 1.87217 A3 1.87615 0.00066 0.00530 0.01562 0.02144 1.89760 A4 1.92474 0.00100 0.00101 0.01451 0.01543 1.94017 A5 1.97756 -0.00085 0.00116 -0.00497 -0.00461 1.97295 A6 1.83940 0.00080 0.00834 0.01101 0.01995 1.85935 A7 1.92185 0.00060 0.00240 0.00816 0.01115 1.93300 A8 1.82689 -0.00139 0.00151 0.00422 0.00439 1.83129 A9 1.90466 0.00064 -0.00035 -0.00553 -0.00553 1.89913 A10 1.95384 0.00041 -0.00399 -0.00748 -0.01085 1.94299 A11 1.94672 -0.00012 0.00018 0.00815 0.00779 1.95451 A12 1.90570 -0.00020 0.00038 -0.00798 -0.00740 1.89831 A13 1.93197 -0.00069 -0.00481 -0.01162 -0.01664 1.91532 A14 1.92176 0.00056 0.00026 0.00397 0.00314 1.92491 A15 1.94561 0.00090 0.00431 0.01557 0.02157 1.96718 A16 1.95702 -0.00004 -0.00429 -0.01092 -0.01480 1.94222 A17 1.89186 0.00039 0.00208 0.00386 0.00620 1.89807 A18 1.81260 -0.00111 0.00322 0.00034 0.00191 1.81451 A19 1.89718 0.00103 -0.00132 0.00675 0.00549 1.90267 A20 1.89685 -0.00044 0.00520 0.00504 0.00982 1.90667 A21 1.98252 0.00042 0.00059 0.00076 0.00340 1.98592 A22 1.96239 -0.00041 -0.00300 -0.01112 -0.01360 1.94878 A23 1.82174 -0.00099 0.00234 -0.00049 -0.00089 1.82085 A24 1.90385 0.00038 -0.00411 -0.00159 -0.00528 1.89857 A25 1.90048 -0.00065 0.00118 -0.00292 -0.00196 1.89851 A26 1.93175 -0.00022 -0.00885 -0.01331 -0.02139 1.91035 A27 1.90560 0.00078 0.00596 0.01480 0.01935 1.92494 A28 1.86909 0.00028 -0.00035 0.00203 0.00140 1.87049 A29 1.91621 0.00002 0.00259 0.00489 0.00756 1.92377 A30 1.94012 -0.00023 -0.00048 -0.00573 -0.00546 1.93466 A31 1.92079 0.00058 -0.00494 -0.00084 -0.00762 1.91317 A32 1.94528 -0.00054 -0.00519 -0.01716 -0.02162 1.92366 A33 1.87088 -0.00022 0.00707 0.01106 0.01826 1.88914 A34 1.94663 -0.00038 0.00211 -0.00649 -0.00490 1.94173 A35 1.90314 0.00045 0.00361 0.01407 0.01866 1.92180 A36 1.87453 0.00013 -0.00206 0.00091 -0.00123 1.87330 A37 1.94005 0.00038 0.00014 0.00196 -0.00173 1.93831 A38 2.32063 0.00004 0.00172 0.00102 0.00350 2.32412 A39 2.02241 -0.00042 -0.00144 -0.00404 -0.00466 2.01776 A40 1.93668 0.00029 0.00224 0.00567 0.00140 1.93807 A41 2.32496 0.00000 0.00100 -0.00180 0.00175 2.32671 A42 2.02096 -0.00032 -0.00178 -0.00582 -0.00500 2.01596 A43 1.90444 0.00163 0.00088 0.01189 0.00650 1.91094 A44 2.09713 -0.00028 0.00068 -0.00225 -0.00340 2.09373 A45 1.97488 0.00018 0.00298 0.00987 0.01186 1.98674 A46 2.21047 0.00012 -0.00355 -0.00346 -0.00880 2.20167 A47 2.00826 -0.00145 -0.00040 -0.00639 -0.00695 2.00132 A48 2.08051 0.00075 0.00020 0.00442 0.00397 2.08447 A49 2.19427 0.00070 0.00072 0.00293 0.00301 2.19728 D1 -0.95449 -0.00061 -0.01780 -0.05173 -0.06995 -1.02444 D2 -3.12828 -0.00047 -0.00897 -0.03239 -0.04188 3.11302 D3 1.15280 0.00003 -0.01550 -0.04428 -0.05908 1.09371 D4 1.17163 -0.00048 -0.02732 -0.05805 -0.08485 1.08678 D5 -1.00216 -0.00034 -0.01849 -0.03871 -0.05678 -1.05894 D6 -3.00427 0.00015 -0.02502 -0.05060 -0.07398 -3.07825 D7 -3.11656 -0.00034 -0.02095 -0.05450 -0.07559 3.09103 D8 0.99283 -0.00021 -0.01212 -0.03515 -0.04752 0.94531 D9 -1.00928 0.00029 -0.01865 -0.04705 -0.06473 -1.07401 D10 0.92204 0.00014 0.02367 0.05230 0.07488 0.99693 D11 -1.24712 0.00060 0.02843 0.07345 0.10121 -1.14590 D12 2.98952 0.00087 0.02944 0.07514 0.10388 3.09340 D13 3.04668 0.00001 0.01199 0.03606 0.04734 3.09402 D14 0.87752 0.00046 0.01675 0.05721 0.07367 0.95119 D15 -1.16903 0.00074 0.01777 0.05890 0.07634 -1.09269 D16 -1.09624 0.00004 0.01890 0.04502 0.06351 -1.03273 D17 3.01778 0.00049 0.02366 0.06617 0.08984 3.10762 D18 0.97124 0.00077 0.02467 0.06786 0.09251 1.06374 D19 2.13640 0.00094 0.03687 -0.06867 -0.03141 2.10498 D20 -1.04302 0.00164 0.01000 0.04212 0.05266 -0.99036 D21 0.00838 0.00030 0.03597 -0.07387 -0.03811 -0.02973 D22 3.11216 0.00100 0.00910 0.03692 0.04596 -3.12507 D23 -2.09761 -0.00097 0.02872 -0.09620 -0.06803 -2.16563 D24 1.00616 -0.00027 0.00185 0.01459 0.01605 1.02221 D25 -3.07032 -0.00056 -0.00875 -0.03101 -0.03923 -3.10955 D26 1.07188 -0.00043 -0.00748 -0.02470 -0.03209 1.03980 D27 -1.05073 -0.00087 -0.00636 -0.02680 -0.03474 -1.08547 D28 1.10998 -0.00055 -0.00614 -0.02883 -0.03476 1.07523 D29 -1.03100 -0.00042 -0.00487 -0.02252 -0.02761 -1.05861 D30 3.12957 -0.00086 -0.00375 -0.02463 -0.03026 3.09931 D31 -0.92807 0.00010 -0.00720 -0.01920 -0.02589 -0.95397 D32 -3.06906 0.00024 -0.00594 -0.01289 -0.01875 -3.08780 D33 1.09152 -0.00021 -0.00481 -0.01499 -0.02140 1.07012 D34 0.88901 0.00061 0.01786 0.05723 0.07508 0.96410 D35 2.93913 0.00043 0.01292 0.05020 0.06342 3.00255 D36 -1.20300 0.00051 0.01060 0.04424 0.05532 -1.14768 D37 -1.19245 0.00052 0.01614 0.04880 0.06479 -1.12766 D38 0.85766 0.00034 0.01120 0.04177 0.05313 0.91079 D39 2.99872 0.00043 0.00888 0.03581 0.04502 3.04374 D40 2.92635 0.00053 0.01842 0.04929 0.06751 2.99386 D41 -1.30672 0.00035 0.01348 0.04226 0.05584 -1.25088 D42 0.83434 0.00043 0.01116 0.03630 0.04774 0.88208 D43 0.97574 -0.00045 0.00732 0.02184 0.02834 1.00408 D44 -2.14870 -0.00068 0.03216 -0.03538 -0.00403 -2.15273 D45 3.10302 0.00066 0.01023 0.03368 0.04374 -3.13642 D46 -0.02141 0.00043 0.03506 -0.02354 0.01137 -0.01004 D47 -1.01159 0.00096 0.00551 0.02405 0.02997 -0.98162 D48 2.14716 0.00074 0.03034 -0.03318 -0.00241 2.14475 D49 -0.03121 0.00030 0.01017 0.02696 0.03715 0.00594 D50 2.06969 0.00018 0.01389 0.03080 0.04448 2.11417 D51 -2.15228 -0.00017 0.00885 0.02291 0.03084 -2.12144 D52 -2.19051 0.00080 0.01938 0.04685 0.06653 -2.12398 D53 -0.08961 0.00069 0.02310 0.05069 0.07386 -0.01575 D54 1.97160 0.00033 0.01806 0.04280 0.06022 2.03182 D55 2.05380 0.00100 0.01709 0.04735 0.06521 2.11901 D56 -2.12849 0.00089 0.02081 0.05119 0.07255 -2.05594 D57 -0.06728 0.00053 0.01577 0.04330 0.05891 -0.00837 D58 2.06247 0.00086 0.01283 0.05366 0.06541 2.12787 D59 -1.09524 0.00014 0.02721 -0.03380 -0.00748 -1.10273 D60 -2.09012 0.00084 0.01095 0.05168 0.06273 -2.02738 D61 1.03536 0.00012 0.02533 -0.03578 -0.01016 1.02520 D62 -0.00620 0.00040 0.00863 0.04107 0.04955 0.04336 D63 3.11928 -0.00032 0.02301 -0.04639 -0.02334 3.09594 D64 -1.94035 -0.00206 -0.03648 -0.12436 -0.15994 -2.10029 D65 1.24048 -0.00106 -0.06113 -0.05827 -0.11867 1.12181 D66 0.12327 -0.00122 -0.03629 -0.11610 -0.15205 -0.02878 D67 -2.97909 -0.00022 -0.06095 -0.05001 -0.11078 -3.08987 D68 2.22413 -0.00205 -0.04057 -0.13018 -0.17099 2.05315 D69 -0.87822 -0.00105 -0.06523 -0.06409 -0.12972 -1.00794 D70 0.17789 -0.00073 -0.02148 -0.05908 -0.08111 0.09678 D71 2.34627 -0.00128 -0.03034 -0.08641 -0.11741 2.22885 D72 -1.86964 -0.00107 -0.02935 -0.08028 -0.11002 -1.97966 D73 -1.90440 -0.00042 -0.02794 -0.06746 -0.09546 -1.99986 D74 0.26398 -0.00096 -0.03680 -0.09479 -0.13176 0.13222 D75 2.33126 -0.00075 -0.03580 -0.08865 -0.12436 2.20689 D76 2.31393 -0.00063 -0.02885 -0.06953 -0.09858 2.21534 D77 -1.80088 -0.00118 -0.03771 -0.09686 -0.13488 -1.93576 D78 0.26640 -0.00096 -0.03672 -0.09073 -0.12749 0.13891 D79 0.08455 -0.00105 -0.03220 -0.11574 -0.14813 -0.06358 D80 -3.04394 -0.00048 -0.04400 -0.04464 -0.08927 -3.13321 D81 -0.13171 0.00135 0.04340 0.14579 0.18940 0.05769 D82 2.97813 0.00054 0.06351 0.09234 0.15627 3.13440 D83 0.03985 -0.00024 -0.00771 -0.03336 -0.04128 -0.00143 D84 -3.12019 0.00000 -0.03438 0.02817 -0.00647 -3.12666 D85 3.14068 0.00050 -0.03682 0.08611 0.04910 -3.09340 D86 -0.01936 0.00074 -0.06349 0.14764 0.08391 0.06455 Item Value Threshold Converged? Maximum Force 0.009724 0.000450 NO RMS Force 0.001449 0.000300 NO Maximum Displacement 0.275743 0.001800 NO RMS Displacement 0.055132 0.001200 NO Predicted change in Energy=-3.343469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800023 0.035152 0.060015 2 6 0 -0.325811 2.356635 0.021786 3 6 0 1.322541 0.853805 -1.131680 4 1 0 2.438147 0.943999 -1.068995 5 6 0 0.648036 2.244617 -1.163582 6 1 0 1.402175 3.071645 -1.101595 7 1 0 -0.855391 3.341073 0.007702 8 1 0 1.269590 -0.979342 0.059560 9 6 0 0.553802 2.214115 1.270646 10 1 0 1.368097 2.984088 1.228434 11 1 0 -0.056285 2.428719 2.182126 12 6 0 1.156434 0.810710 1.337320 13 1 0 2.264497 0.851856 1.467173 14 1 0 0.737200 0.251926 2.216225 15 6 0 0.958226 0.240492 -2.466600 16 6 0 -0.025943 2.301887 -2.512370 17 8 0 0.219622 1.136530 -3.246566 18 8 0 1.243791 -0.816441 -3.005355 19 8 0 -0.659668 3.166107 -3.095105 20 6 0 -0.707225 -0.011426 -0.007756 21 1 0 -1.220508 -0.972652 -0.078804 22 6 0 -1.286802 1.198951 -0.028378 23 1 0 -2.362695 1.394458 -0.062495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.580358 0.000000 3 C 1.537320 2.511185 0.000000 4 H 2.187262 3.290108 1.121000 0.000000 5 C 2.530222 1.538188 1.546071 2.214735 0.000000 6 H 3.306390 2.181550 2.219474 2.366681 1.120957 7 H 3.697599 1.117931 3.496867 4.213387 2.198730 8 H 1.117896 3.698036 2.186842 2.517618 3.503757 9 C 2.504821 1.534171 2.865759 3.261575 2.436242 10 H 3.222442 2.172331 3.179673 3.253483 2.605196 11 H 3.311462 2.178281 3.919544 4.358483 3.423993 12 C 1.536238 2.513476 2.474956 2.729635 2.927297 13 H 2.189014 3.326138 2.764294 2.543775 3.387270 14 H 2.167989 3.221080 3.451572 3.763623 3.924521 15 C 2.539878 3.509826 1.513569 2.153692 2.410517 16 C 3.526680 2.552423 2.412811 3.162108 1.508892 17 O 3.533182 3.531045 2.401897 3.114600 2.397961 18 O 3.212264 4.657859 2.511291 2.876652 3.621758 19 O 4.678499 3.237548 3.623663 4.317330 2.507990 20 C 1.509490 2.398763 2.476243 3.454335 2.874438 21 H 2.262187 3.448878 3.303270 4.247328 3.875438 22 C 2.391042 1.505407 2.853957 3.875968 2.475015 23 H 3.444635 2.254281 3.875103 4.925854 3.316574 6 7 8 9 10 6 H 0.000000 7 H 2.529769 0.000000 8 H 4.216201 4.814999 0.000000 9 C 2.661319 2.202473 3.489591 0.000000 10 H 2.331923 2.561547 4.133370 1.121480 0.000000 11 H 3.650108 2.489796 4.228252 1.117613 1.801896 12 C 3.334745 3.495434 2.202217 1.528776 2.186374 13 H 3.502803 4.249700 2.514856 2.195643 2.325283 14 H 4.404650 4.117857 2.539815 2.185850 2.972957 15 C 3.174233 4.361763 2.822486 4.245675 4.620454 16 C 2.149961 2.849324 4.365740 3.828187 4.049982 17 O 3.121538 4.075036 4.063227 4.655971 4.975750 18 O 4.332044 5.547071 3.069349 5.286260 5.690734 19 O 2.869529 3.113893 5.555060 4.630181 4.778907 20 C 3.892477 3.355807 2.202087 2.859639 3.848147 21 H 4.927566 4.330014 2.493948 3.889046 4.905665 22 C 3.448097 2.185429 3.359737 2.471001 3.437263 23 H 4.250521 2.462966 4.340889 3.309843 4.255847 11 12 13 14 15 11 H 0.000000 12 C 2.191424 0.000000 13 H 2.895459 1.116404 0.000000 14 H 2.317156 1.122707 1.803783 0.000000 15 C 5.237197 3.851525 4.189831 4.688052 0.000000 16 C 4.696307 4.294384 4.815129 5.210023 2.284739 17 O 5.587180 4.689966 5.146055 5.558101 1.398844 18 O 6.255496 4.638328 4.881451 5.353778 1.220210 19 O 5.362554 5.337838 5.892442 6.217227 3.401738 20 C 3.342696 2.440975 3.428090 2.664922 2.980453 21 H 4.246946 3.291754 4.226599 3.255667 3.452561 22 C 2.812975 2.825821 3.868962 3.167283 3.450177 23 H 3.380466 3.832037 4.903591 4.013389 4.259093 16 17 18 19 20 16 C 0.000000 17 O 1.399072 0.000000 18 O 3.402827 2.218378 0.000000 19 O 1.219862 2.217042 4.414963 0.000000 20 C 3.476874 3.559036 3.666076 4.430654 0.000000 21 H 4.251099 4.069071 3.829083 5.151887 1.092000 22 C 2.996072 3.553863 4.396373 3.697000 1.342143 23 H 3.505100 4.107699 5.153178 3.903301 2.172577 21 22 23 21 H 0.000000 22 C 2.173200 0.000000 23 H 2.628321 1.094045 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094044 1.280600 0.076431 2 6 0 -1.064134 -1.299382 0.108752 3 6 0 0.089535 0.757649 -0.753639 4 1 0 0.020048 1.150310 -1.801318 5 6 0 0.116453 -0.788066 -0.734334 6 1 0 0.045047 -1.216003 -1.767927 7 1 0 -1.053285 -2.415598 0.169692 8 1 0 -1.089828 2.398472 0.082474 9 6 0 -2.316970 -0.792416 -0.617244 10 1 0 -2.284158 -1.143489 -1.681851 11 1 0 -3.226358 -1.242916 -0.149140 12 6 0 -2.378177 0.734270 -0.565869 13 1 0 -2.514479 1.168347 -1.585358 14 1 0 -3.251190 1.064841 0.057863 15 6 0 1.430305 1.153564 -0.173573 16 6 0 1.468601 -1.130808 -0.159024 17 8 0 2.208733 0.025995 0.108214 18 8 0 1.974098 2.229869 0.012896 19 8 0 2.049418 -2.184350 0.042874 20 6 0 -1.017555 0.682005 1.460047 21 1 0 -0.937590 1.333744 2.332575 22 6 0 -1.001312 -0.660001 1.470184 23 1 0 -0.962412 -1.294308 2.360731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3063159 0.8776667 0.6578422 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.8903341973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\CisEndo\OptFreq_Endo_Min_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 -0.019352 0.003673 0.010433 Ang= -2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159207492325 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002527261 0.001204126 0.000423832 2 6 -0.000379705 -0.001641791 -0.001725738 3 6 -0.002187863 -0.003772040 -0.000375054 4 1 -0.000016178 -0.000268045 0.000217079 5 6 -0.004197547 -0.000603587 0.001338457 6 1 0.000499539 0.000109456 -0.000774950 7 1 0.000146977 0.000043458 -0.000391561 8 1 -0.001431976 -0.000473497 -0.000032725 9 6 0.001431486 -0.000796413 0.003307584 10 1 -0.000053285 -0.000565759 0.000860541 11 1 -0.000664993 -0.001250873 0.000635346 12 6 -0.003569202 0.000414932 0.000762510 13 1 0.000923670 0.001247299 -0.000918242 14 1 0.000801349 0.001171245 -0.000712821 15 6 0.005599630 0.002590539 -0.003411961 16 6 0.003557392 0.001288568 -0.003832090 17 8 -0.002142574 -0.001484566 0.002766588 18 8 -0.001805670 -0.000392337 0.001626255 19 8 -0.001649555 -0.000204934 0.001188384 20 6 0.006755138 0.000116135 -0.005150921 21 1 -0.000115621 -0.001010633 0.002093636 22 6 0.000897501 0.004142599 0.002656291 23 1 0.000128749 0.000136117 -0.000550440 ------------------------------------------------------------------- Cartesian Forces: Max 0.006755138 RMS 0.002081357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005562830 RMS 0.000862901 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.34D-03 DEPred=-3.34D-03 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 7.40D-01 DXNew= 3.9478D+00 2.2190D+00 Trust test= 6.98D-01 RLast= 7.40D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00304 0.00334 0.00482 0.00522 Eigenvalues --- 0.00653 0.00970 0.01560 0.02027 0.02735 Eigenvalues --- 0.03008 0.03637 0.04168 0.04449 0.04700 Eigenvalues --- 0.04838 0.04865 0.04972 0.05001 0.05451 Eigenvalues --- 0.05562 0.06370 0.07347 0.07833 0.07920 Eigenvalues --- 0.07984 0.08104 0.08824 0.09631 0.10492 Eigenvalues --- 0.12573 0.15334 0.15974 0.16265 0.18565 Eigenvalues --- 0.21338 0.21773 0.24265 0.24797 0.24922 Eigenvalues --- 0.26195 0.26595 0.27141 0.28116 0.28199 Eigenvalues --- 0.29221 0.29390 0.33245 0.35935 0.36648 Eigenvalues --- 0.37148 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37298 0.37581 0.39255 Eigenvalues --- 0.58855 0.80234 0.88237 RFO step: Lambda=-2.47498797D-03 EMin= 2.96114843D-03 Quartic linear search produced a step of -0.04053. Iteration 1 RMS(Cart)= 0.03348836 RMS(Int)= 0.00149041 Iteration 2 RMS(Cart)= 0.00128716 RMS(Int)= 0.00081959 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00081959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90511 -0.00094 -0.00058 0.00377 0.00328 2.90839 R2 2.11252 -0.00017 0.00002 0.00210 0.00212 2.11464 R3 2.90307 0.00053 -0.00001 0.00359 0.00363 2.90670 R4 2.85252 -0.00556 -0.00016 -0.01061 -0.01051 2.84201 R5 2.90675 -0.00012 0.00034 0.00044 0.00064 2.90739 R6 2.11258 -0.00003 -0.00002 0.00316 0.00314 2.11572 R7 2.89916 0.00263 0.00002 0.00968 0.00963 2.90880 R8 2.84481 -0.00365 -0.00068 0.00180 0.00093 2.84574 R9 2.11838 -0.00003 -0.00015 0.00357 0.00342 2.12180 R10 2.92165 0.00114 -0.00015 0.01210 0.01161 2.93326 R11 2.86023 -0.00092 0.00029 -0.00502 -0.00452 2.85571 R12 2.11830 0.00037 0.00000 0.00294 0.00294 2.12124 R13 2.85139 0.00065 0.00001 0.00306 0.00273 2.85412 R14 2.11929 -0.00046 0.00009 -0.00040 -0.00031 2.11897 R15 2.11198 0.00064 -0.00014 0.00561 0.00547 2.11745 R16 2.88897 -0.00258 -0.00057 0.00121 0.00061 2.88958 R17 2.10970 0.00086 -0.00002 0.00434 0.00431 2.11401 R18 2.12161 -0.00144 0.00019 -0.00407 -0.00388 2.11773 R19 2.64343 -0.00042 0.00013 -0.00766 -0.00716 2.63628 R20 2.30586 -0.00080 0.00014 -0.00651 -0.00637 2.29950 R21 2.64386 -0.00007 0.00033 -0.01078 -0.01039 2.63347 R22 2.30521 0.00014 0.00017 -0.00620 -0.00603 2.29917 R23 2.06358 0.00081 -0.00004 0.00490 0.00486 2.06844 R24 2.53628 0.00154 -0.00034 0.00809 0.00786 2.54414 R25 2.06744 -0.00009 0.00001 0.00190 0.00191 2.06936 A1 1.91790 -0.00017 0.00018 0.00401 0.00412 1.92202 A2 1.87217 0.00122 0.00200 -0.02053 -0.01860 1.85356 A3 1.89760 -0.00040 -0.00087 0.00327 0.00274 1.90033 A4 1.94017 0.00023 -0.00063 0.01051 0.01005 1.95022 A5 1.97295 -0.00027 0.00019 -0.00996 -0.00997 1.96298 A6 1.85935 -0.00055 -0.00081 0.01203 0.01114 1.87049 A7 1.93300 -0.00014 -0.00045 0.00314 0.00262 1.93562 A8 1.83129 0.00162 -0.00018 0.01734 0.01705 1.84834 A9 1.89913 -0.00090 0.00022 -0.00752 -0.00715 1.89199 A10 1.94299 -0.00010 0.00044 -0.00268 -0.00219 1.94080 A11 1.95451 0.00026 -0.00032 0.00616 0.00582 1.96033 A12 1.89831 -0.00070 0.00030 -0.01630 -0.01606 1.88224 A13 1.91532 0.00002 0.00067 -0.00808 -0.00733 1.90800 A14 1.92491 -0.00054 -0.00013 -0.00670 -0.00708 1.91783 A15 1.96718 0.00044 -0.00087 0.01542 0.01430 1.98149 A16 1.94222 0.00016 0.00060 -0.00085 -0.00040 1.94182 A17 1.89807 -0.00026 -0.00025 0.00094 0.00060 1.89867 A18 1.81451 0.00020 -0.00008 -0.00004 0.00050 1.81502 A19 1.90267 -0.00014 -0.00022 0.00889 0.00850 1.91117 A20 1.90667 -0.00002 -0.00040 0.00334 0.00298 1.90965 A21 1.98592 0.00058 -0.00014 0.00128 0.00110 1.98701 A22 1.94878 -0.00008 0.00055 -0.00730 -0.00678 1.94200 A23 1.82085 -0.00024 0.00004 -0.00487 -0.00460 1.81625 A24 1.89857 -0.00011 0.00021 -0.00202 -0.00185 1.89671 A25 1.89851 0.00072 0.00008 0.00454 0.00474 1.90325 A26 1.91035 0.00075 0.00087 -0.00517 -0.00413 1.90622 A27 1.92494 -0.00113 -0.00078 0.00074 -0.00057 1.92437 A28 1.87049 0.00003 -0.00006 0.00563 0.00551 1.87600 A29 1.92377 -0.00026 -0.00031 0.00268 0.00256 1.92633 A30 1.93466 -0.00004 0.00022 -0.00813 -0.00783 1.92683 A31 1.91317 0.00130 0.00031 0.00732 0.00719 1.92036 A32 1.92366 -0.00015 0.00088 -0.01321 -0.01217 1.91149 A33 1.88914 -0.00014 -0.00074 0.01008 0.00935 1.89849 A34 1.94173 -0.00089 0.00020 -0.01230 -0.01200 1.92973 A35 1.92180 -0.00066 -0.00076 0.00507 0.00434 1.92614 A36 1.87330 0.00053 0.00005 0.00352 0.00356 1.87686 A37 1.93831 -0.00012 0.00007 0.00085 -0.00257 1.93574 A38 2.32412 -0.00035 -0.00014 0.00871 0.00286 2.32699 A39 2.01776 0.00062 0.00019 0.00362 -0.00183 2.01593 A40 1.93807 -0.00064 -0.00006 0.00014 -0.00168 1.93640 A41 2.32671 -0.00032 -0.00007 0.00578 0.00301 2.32973 A42 2.01596 0.00105 0.00020 0.00235 -0.00014 2.01582 A43 1.91094 0.00089 -0.00026 0.00818 0.00986 1.92080 A44 2.09373 -0.00075 0.00014 -0.00505 -0.00653 2.08720 A45 1.98674 0.00058 -0.00048 0.00996 0.00880 1.99554 A46 2.20167 0.00023 0.00036 -0.00093 -0.00221 2.19946 A47 2.00132 -0.00013 0.00028 -0.00405 -0.00354 1.99777 A48 2.08447 -0.00009 -0.00016 0.00046 0.00018 2.08465 A49 2.19728 0.00023 -0.00012 0.00345 0.00321 2.20049 D1 -1.02444 -0.00040 0.00283 -0.04220 -0.03929 -1.06372 D2 3.11302 -0.00025 0.00170 -0.03123 -0.02929 3.08373 D3 1.09371 -0.00042 0.00239 -0.03631 -0.03408 1.05963 D4 1.08678 0.00052 0.00344 -0.03964 -0.03608 1.05070 D5 -1.05894 0.00067 0.00230 -0.02867 -0.02609 -1.08503 D6 -3.07825 0.00050 0.00300 -0.03375 -0.03088 -3.10913 D7 3.09103 0.00031 0.00306 -0.03458 -0.03136 3.05967 D8 0.94531 0.00046 0.00193 -0.02361 -0.02136 0.92394 D9 -1.07401 0.00030 0.00262 -0.02868 -0.02615 -1.10016 D10 0.99693 -0.00008 -0.00303 0.04561 0.04267 1.03959 D11 -1.14590 0.00027 -0.00410 0.06487 0.06090 -1.08500 D12 3.09340 -0.00020 -0.00421 0.06215 0.05805 -3.13173 D13 3.09402 0.00061 -0.00192 0.04374 0.04177 3.13579 D14 0.95119 0.00096 -0.00299 0.06301 0.06000 1.01120 D15 -1.09269 0.00049 -0.00309 0.06029 0.05715 -1.03553 D16 -1.03273 0.00005 -0.00257 0.04585 0.04315 -0.98958 D17 3.10762 0.00041 -0.00364 0.06511 0.06139 -3.11417 D18 1.06374 -0.00007 -0.00375 0.06239 0.05854 1.12228 D19 2.10498 -0.00003 0.00127 0.08059 0.08178 2.18676 D20 -0.99036 -0.00127 -0.00213 -0.00718 -0.00937 -0.99973 D21 -0.02973 0.00065 0.00154 0.07979 0.08125 0.05152 D22 -3.12507 -0.00059 -0.00186 -0.00797 -0.00990 -3.13497 D23 -2.16563 0.00091 0.00276 0.06450 0.06719 -2.09844 D24 1.02221 -0.00033 -0.00065 -0.02327 -0.02396 0.99825 D25 -3.10955 0.00006 0.00159 -0.02193 -0.02044 -3.12999 D26 1.03980 0.00025 0.00130 -0.02065 -0.01935 1.02045 D27 -1.08547 0.00001 0.00141 -0.02138 -0.01990 -1.10537 D28 1.07523 -0.00072 0.00141 -0.03070 -0.02953 1.04570 D29 -1.05861 -0.00052 0.00112 -0.02942 -0.02843 -1.08704 D30 3.09931 -0.00076 0.00123 -0.03015 -0.02899 3.07032 D31 -0.95397 -0.00032 0.00105 -0.01725 -0.01628 -0.97024 D32 -3.08780 -0.00012 0.00076 -0.01596 -0.01518 -3.10299 D33 1.07012 -0.00036 0.00087 -0.01670 -0.01574 1.05437 D34 0.96410 0.00036 -0.00304 0.05478 0.05170 1.01580 D35 3.00255 0.00122 -0.00257 0.06122 0.05868 3.06123 D36 -1.14768 0.00092 -0.00224 0.04814 0.04587 -1.10181 D37 -1.12766 -0.00040 -0.00263 0.04199 0.03933 -1.08833 D38 0.91079 0.00046 -0.00215 0.04842 0.04631 0.95710 D39 3.04374 0.00016 -0.00182 0.03534 0.03350 3.07724 D40 2.99386 -0.00018 -0.00274 0.04736 0.04451 3.03837 D41 -1.25088 0.00068 -0.00226 0.05380 0.05149 -1.19939 D42 0.88208 0.00038 -0.00193 0.04072 0.03868 0.92076 D43 1.00408 0.00028 -0.00115 -0.01124 -0.01231 0.99177 D44 -2.15273 0.00051 0.00016 -0.02059 -0.02039 -2.17312 D45 -3.13642 -0.00035 -0.00177 -0.00844 -0.01015 3.13662 D46 -0.01004 -0.00012 -0.00046 -0.01778 -0.01823 -0.02827 D47 -0.98162 -0.00080 -0.00121 -0.01924 -0.02036 -1.00199 D48 2.14475 -0.00056 0.00010 -0.02858 -0.02844 2.11631 D49 0.00594 0.00028 -0.00151 0.02988 0.02844 0.03437 D50 2.11417 0.00012 -0.00180 0.03534 0.03348 2.14765 D51 -2.12144 -0.00019 -0.00125 0.02654 0.02538 -2.09606 D52 -2.12398 0.00053 -0.00270 0.04534 0.04280 -2.08118 D53 -0.01575 0.00036 -0.00299 0.05080 0.04785 0.03210 D54 2.03182 0.00005 -0.00244 0.04200 0.03974 2.07157 D55 2.11901 0.00064 -0.00264 0.04466 0.04200 2.16101 D56 -2.05594 0.00047 -0.00294 0.05012 0.04704 -2.00890 D57 -0.00837 0.00017 -0.00239 0.04133 0.03894 0.03058 D58 2.12787 -0.00119 -0.00265 -0.07001 -0.07240 2.05547 D59 -1.10273 0.00100 0.00030 0.12586 0.12624 -0.97649 D60 -2.02738 -0.00105 -0.00254 -0.06942 -0.07178 -2.09917 D61 1.02520 0.00114 0.00041 0.12646 0.12686 1.15206 D62 0.04336 -0.00089 -0.00201 -0.06997 -0.07170 -0.02835 D63 3.09594 0.00130 0.00095 0.12590 0.12694 -3.06030 D64 -2.10029 0.00062 0.00648 -0.01037 -0.00400 -2.10429 D65 1.12181 -0.00096 0.00481 -0.14673 -0.14193 0.97988 D66 -0.02878 0.00061 0.00616 -0.00201 0.00395 -0.02483 D67 -3.08987 -0.00097 0.00449 -0.13837 -0.13398 3.05934 D68 2.05315 0.00033 0.00693 -0.01405 -0.00722 2.04593 D69 -1.00794 -0.00124 0.00526 -0.15042 -0.14515 -1.15309 D70 0.09678 -0.00036 0.00329 -0.05312 -0.04992 0.04686 D71 2.22885 -0.00025 0.00476 -0.07298 -0.06829 2.16056 D72 -1.97966 -0.00059 0.00446 -0.07310 -0.06867 -2.04833 D73 -1.99986 -0.00036 0.00387 -0.06096 -0.05710 -2.05695 D74 0.13222 -0.00026 0.00534 -0.08082 -0.07547 0.05675 D75 2.20689 -0.00059 0.00504 -0.08094 -0.07585 2.13105 D76 2.21534 -0.00021 0.00400 -0.06455 -0.06063 2.15471 D77 -1.93576 -0.00010 0.00547 -0.08441 -0.07901 -2.01477 D78 0.13891 -0.00043 0.00517 -0.08453 -0.07939 0.05952 D79 -0.06358 0.00127 0.00600 0.07140 0.07737 0.01379 D80 -3.13321 -0.00045 0.00362 -0.08729 -0.08290 3.06708 D81 0.05769 -0.00117 -0.00768 -0.04239 -0.04990 0.00779 D82 3.13440 0.00004 -0.00633 0.06771 0.06113 -3.08765 D83 -0.00143 0.00035 0.00167 0.01538 0.01711 0.01568 D84 -3.12666 0.00011 0.00026 0.02546 0.02585 -3.10081 D85 -3.09340 -0.00095 -0.00199 -0.07868 -0.08079 3.10899 D86 0.06455 -0.00119 -0.00340 -0.06860 -0.07205 -0.00749 Item Value Threshold Converged? Maximum Force 0.005563 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.166963 0.001800 NO RMS Displacement 0.033594 0.001200 NO Predicted change in Energy=-1.642372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788176 0.032286 0.046318 2 6 0 -0.314224 2.375497 0.015553 3 6 0 1.340681 0.853869 -1.132000 4 1 0 2.454792 0.948073 -1.029124 5 6 0 0.659055 2.247921 -1.169148 6 1 0 1.417832 3.073633 -1.119264 7 1 0 -0.828748 3.369796 0.004527 8 1 0 1.232379 -0.994777 0.041338 9 6 0 0.540874 2.205284 1.284089 10 1 0 1.343705 2.988062 1.292003 11 1 0 -0.101309 2.372480 2.186963 12 6 0 1.159877 0.807584 1.321734 13 1 0 2.273290 0.873100 1.408223 14 1 0 0.784944 0.238962 2.211657 15 6 0 1.025554 0.256901 -2.484028 16 6 0 -0.014587 2.291183 -2.520240 17 8 0 0.233557 1.122916 -3.238311 18 8 0 1.236350 -0.831419 -2.985852 19 8 0 -0.748021 3.094844 -3.064751 20 6 0 -0.713226 0.009616 -0.037810 21 1 0 -1.239653 -0.950019 -0.045692 22 6 0 -1.287068 1.227487 -0.042661 23 1 0 -2.362377 1.433626 -0.061815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589762 0.000000 3 C 1.539056 2.524072 0.000000 4 H 2.184685 3.285777 1.122809 0.000000 5 C 2.530428 1.538526 1.552216 2.221235 0.000000 6 H 3.317354 2.185228 2.221141 2.366730 1.122511 7 H 3.708795 1.119593 3.511126 4.208897 2.202198 8 H 1.119017 3.708287 2.192246 2.532755 3.508428 9 C 2.512997 1.539269 2.881579 3.254936 2.456452 10 H 3.255296 2.180204 3.229641 3.283854 2.659666 11 H 3.293942 2.181826 3.924415 4.348080 3.443421 12 C 1.538159 2.517426 2.460821 2.687577 2.920597 13 H 2.183419 3.300296 2.706079 2.445245 3.337474 14 H 2.175183 3.255124 3.444851 3.714013 3.934668 15 C 2.551362 3.539966 1.511177 2.153413 2.413999 16 C 3.512017 2.554826 2.414505 3.182013 1.510335 17 O 3.505119 3.529398 2.394714 3.137668 2.393349 18 O 3.184478 4.658006 2.507559 2.912041 3.621605 19 O 4.627949 3.192790 3.622177 4.360093 2.508077 20 C 1.503929 2.399883 2.475591 3.449601 2.858862 21 H 2.255101 3.452423 3.330496 4.268350 3.885108 22 C 2.396468 1.505902 2.869026 3.879780 2.469342 23 H 3.449845 2.255668 3.897955 4.937263 3.319384 6 7 8 9 10 6 H 0.000000 7 H 2.529376 0.000000 8 H 4.234778 4.826914 0.000000 9 C 2.701701 2.206633 3.501856 0.000000 10 H 2.413923 2.553991 4.176070 1.121313 0.000000 11 H 3.705474 2.507356 4.209614 1.120507 1.807750 12 C 3.340657 3.500657 2.212052 1.529101 2.188415 13 H 3.458662 4.222144 2.537879 2.188925 2.313158 14 H 4.419383 4.156628 2.536256 2.187779 2.952208 15 C 3.154432 4.395618 2.826118 4.269639 4.671067 16 C 2.150996 2.863689 4.349039 3.845625 4.106555 17 O 3.114188 4.085703 4.029685 4.660264 5.023440 18 O 4.332034 5.554927 3.031597 5.285608 5.735853 19 O 2.911407 3.082626 5.504068 4.622226 4.834049 20 C 3.885762 3.362432 2.190993 2.853268 3.856230 21 H 4.940097 4.339604 2.473969 3.859343 4.896085 22 C 3.447290 2.191295 3.360525 2.461244 3.435392 23 H 4.254151 2.470864 4.339361 3.291774 4.240771 11 12 13 14 15 11 H 0.000000 12 C 2.188176 0.000000 13 H 2.914327 1.118687 0.000000 14 H 2.310402 1.120656 1.806325 0.000000 15 C 5.250110 3.847742 4.133541 4.701880 0.000000 16 C 4.708703 4.282662 4.762160 5.219360 2.285063 17 O 5.577378 4.663852 5.080669 5.548654 1.395057 18 O 6.229954 4.609499 4.825819 5.325748 1.216842 19 O 5.340463 5.302158 5.837119 6.192457 3.396576 20 C 3.302602 2.448188 3.428687 2.712419 3.011393 21 H 4.161679 3.273647 4.216444 3.257038 3.540240 22 C 2.772770 2.832919 3.860933 3.217510 3.500075 23 H 3.324286 3.835676 4.895366 4.062208 4.327802 16 17 18 19 20 16 C 0.000000 17 O 1.393575 0.000000 18 O 3.395922 2.211053 0.000000 19 O 1.216671 2.209552 4.399943 0.000000 20 C 3.443270 3.518387 3.633063 4.322292 0.000000 21 H 4.257883 4.081694 3.845673 5.071226 1.094571 22 C 2.981452 3.540539 4.389659 3.593135 1.346301 23 H 3.505905 4.114066 5.160549 3.792547 2.179009 21 22 23 21 H 0.000000 22 C 2.178024 0.000000 23 H 2.634868 1.095057 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055794 1.292616 0.126743 2 6 0 -1.083499 -1.296150 0.060480 3 6 0 0.098302 0.780413 -0.753258 4 1 0 -0.010958 1.198495 -1.789583 5 6 0 0.100749 -0.771712 -0.769932 6 1 0 0.026250 -1.167777 -1.817602 7 1 0 -1.097120 -2.415576 0.074164 8 1 0 -1.025055 2.409401 0.190356 9 6 0 -2.350055 -0.732201 -0.608209 10 1 0 -2.381611 -1.071072 -1.676625 11 1 0 -3.254796 -1.149712 -0.095699 12 6 0 -2.352681 0.795092 -0.533928 13 1 0 -2.444795 1.238126 -1.557010 14 1 0 -3.225841 1.154589 0.069581 15 6 0 1.466831 1.142309 -0.224282 16 6 0 1.452570 -1.142649 -0.207706 17 8 0 2.200589 -0.003524 0.083695 18 8 0 1.996685 2.198050 0.067899 19 8 0 1.978084 -2.201839 0.079066 20 6 0 -0.965818 0.637245 1.477370 21 1 0 -0.930561 1.258155 2.378100 22 6 0 -0.991349 -0.708397 1.443880 23 1 0 -0.973907 -1.375530 2.312085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3068178 0.8840905 0.6621537 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2813348838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\CisEndo\OptFreq_Endo_Min_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.010169 -0.002232 0.008543 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158992792892 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000557079 0.002895294 -0.002926647 2 6 0.000853159 -0.003785552 -0.001016008 3 6 0.003622988 0.002418984 -0.000555391 4 1 -0.001038155 0.000295331 0.000277413 5 6 0.002411700 0.000739006 0.001520890 6 1 -0.000259200 -0.000754477 0.000158812 7 1 0.000747812 -0.001355608 -0.000668721 8 1 -0.000592901 0.000785841 0.000466511 9 6 -0.000462083 -0.000932478 0.000074106 10 1 -0.000641517 -0.000985584 0.000328095 11 1 0.000367651 -0.000645462 -0.001114599 12 6 -0.001592283 0.000478220 -0.000159520 13 1 0.000098798 0.000417593 -0.000084247 14 1 0.000111688 0.000713878 -0.000613791 15 6 -0.011150026 -0.000749226 0.009610434 16 6 -0.003133401 -0.005122075 0.007976227 17 8 0.003234735 0.000180130 -0.007357890 18 8 0.006120689 -0.005184374 -0.004236446 19 8 -0.002194148 0.007516795 -0.003887382 20 6 -0.000062906 0.003217082 0.002785767 21 1 0.000294481 0.000735087 -0.001266956 22 6 0.002746319 -0.000446562 0.001630258 23 1 0.001073680 -0.000431847 -0.000940915 ------------------------------------------------------------------- Cartesian Forces: Max 0.011150026 RMS 0.003066267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008027592 RMS 0.001426211 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 2.15D-04 DEPred=-1.64D-03 R=-1.31D-01 Trust test=-1.31D-01 RLast= 5.43D-01 DXMaxT set to 1.17D+00 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53897. Iteration 1 RMS(Cart)= 0.01817466 RMS(Int)= 0.00041405 Iteration 2 RMS(Cart)= 0.00037217 RMS(Int)= 0.00020281 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90839 -0.00267 -0.00177 0.00000 -0.00179 2.90660 R2 2.11464 -0.00096 -0.00114 0.00000 -0.00114 2.11349 R3 2.90670 -0.00147 -0.00196 0.00000 -0.00197 2.90473 R4 2.84201 -0.00225 0.00566 0.00000 0.00560 2.84761 R5 2.90739 -0.00263 -0.00034 0.00000 -0.00031 2.90708 R6 2.11572 -0.00154 -0.00169 0.00000 -0.00169 2.11403 R7 2.90880 -0.00180 -0.00519 0.00000 -0.00518 2.90362 R8 2.84574 -0.00349 -0.00050 0.00000 -0.00046 2.84529 R9 2.12180 -0.00098 -0.00184 0.00000 -0.00184 2.11996 R10 2.93326 -0.00256 -0.00626 0.00000 -0.00617 2.92709 R11 2.85571 0.00046 0.00244 0.00000 0.00238 2.85809 R12 2.12124 -0.00072 -0.00158 0.00000 -0.00158 2.11966 R13 2.85412 0.00079 -0.00147 0.00000 -0.00138 2.85274 R14 2.11897 -0.00115 0.00017 0.00000 0.00017 2.11914 R15 2.11745 -0.00121 -0.00295 0.00000 -0.00295 2.11450 R16 2.88958 -0.00340 -0.00033 0.00000 -0.00033 2.88925 R17 2.11401 0.00012 -0.00232 0.00000 -0.00232 2.11169 R18 2.11773 -0.00089 0.00209 0.00000 0.00209 2.11982 R19 2.63628 0.00373 0.00386 0.00000 0.00375 2.64003 R20 2.29950 0.00744 0.00343 0.00000 0.00343 2.30293 R21 2.63347 0.00499 0.00560 0.00000 0.00559 2.63906 R22 2.29917 0.00803 0.00325 0.00000 0.00325 2.30242 R23 2.06844 -0.00078 -0.00262 0.00000 -0.00262 2.06582 R24 2.54414 -0.00429 -0.00423 0.00000 -0.00425 2.53989 R25 2.06936 -0.00112 -0.00103 0.00000 -0.00103 2.06833 A1 1.92202 -0.00022 -0.00222 0.00000 -0.00221 1.91981 A2 1.85356 0.00132 0.01003 0.00000 0.01005 1.86362 A3 1.90033 -0.00024 -0.00148 0.00000 -0.00156 1.89877 A4 1.95022 -0.00042 -0.00542 0.00000 -0.00546 1.94477 A5 1.96298 0.00029 0.00537 0.00000 0.00543 1.96841 A6 1.87049 -0.00068 -0.00600 0.00000 -0.00599 1.86450 A7 1.93562 -0.00066 -0.00141 0.00000 -0.00140 1.93422 A8 1.84834 0.00123 -0.00919 0.00000 -0.00915 1.83919 A9 1.89199 -0.00005 0.00385 0.00000 0.00381 1.89580 A10 1.94080 -0.00013 0.00118 0.00000 0.00117 1.94197 A11 1.96033 0.00011 -0.00314 0.00000 -0.00313 1.95721 A12 1.88224 -0.00043 0.00866 0.00000 0.00867 1.89092 A13 1.90800 0.00056 0.00395 0.00000 0.00393 1.91193 A14 1.91783 -0.00034 0.00381 0.00000 0.00389 1.92172 A15 1.98149 -0.00119 -0.00771 0.00000 -0.00767 1.97382 A16 1.94182 -0.00054 0.00022 0.00000 0.00025 1.94207 A17 1.89867 0.00029 -0.00033 0.00000 -0.00030 1.89837 A18 1.81502 0.00121 -0.00027 0.00000 -0.00041 1.81460 A19 1.91117 -0.00028 -0.00458 0.00000 -0.00454 1.90663 A20 1.90965 0.00072 -0.00161 0.00000 -0.00161 1.90804 A21 1.98701 -0.00084 -0.00059 0.00000 -0.00059 1.98642 A22 1.94200 -0.00047 0.00365 0.00000 0.00366 1.94566 A23 1.81625 0.00097 0.00248 0.00000 0.00245 1.81870 A24 1.89671 -0.00014 0.00100 0.00000 0.00100 1.89772 A25 1.90325 0.00036 -0.00255 0.00000 -0.00258 1.90067 A26 1.90622 -0.00009 0.00223 0.00000 0.00218 1.90840 A27 1.92437 -0.00014 0.00031 0.00000 0.00045 1.92482 A28 1.87600 0.00010 -0.00297 0.00000 -0.00295 1.87305 A29 1.92633 -0.00042 -0.00138 0.00000 -0.00143 1.92490 A30 1.92683 0.00020 0.00422 0.00000 0.00419 1.93103 A31 1.92036 -0.00041 -0.00387 0.00000 -0.00375 1.91661 A32 1.91149 0.00038 0.00656 0.00000 0.00651 1.91800 A33 1.89849 0.00016 -0.00504 0.00000 -0.00504 1.89345 A34 1.92973 -0.00018 0.00647 0.00000 0.00644 1.93618 A35 1.92614 0.00000 -0.00234 0.00000 -0.00235 1.92379 A36 1.87686 0.00007 -0.00192 0.00000 -0.00192 1.87494 A37 1.93574 0.00021 0.00139 0.00000 0.00229 1.93803 A38 2.32699 -0.00086 -0.00154 0.00000 -0.00015 2.32684 A39 2.01593 0.00099 0.00099 0.00000 0.00238 2.01831 A40 1.93640 -0.00013 0.00090 0.00000 0.00140 1.93780 A41 2.32973 -0.00123 -0.00162 0.00000 -0.00098 2.32874 A42 2.01582 0.00147 0.00007 0.00000 0.00072 2.01654 A43 1.92080 -0.00224 -0.00531 0.00000 -0.00574 1.91505 A44 2.08720 0.00015 0.00352 0.00000 0.00394 2.09114 A45 1.99554 0.00006 -0.00474 0.00000 -0.00457 1.99097 A46 2.19946 -0.00017 0.00119 0.00000 0.00161 2.20107 A47 1.99777 0.00018 0.00191 0.00000 0.00186 1.99963 A48 2.08465 0.00017 -0.00010 0.00000 -0.00007 2.08459 A49 2.20049 -0.00034 -0.00173 0.00000 -0.00170 2.19879 D1 -1.06372 -0.00035 0.02117 0.00000 0.02116 -1.04257 D2 3.08373 0.00017 0.01579 0.00000 0.01573 3.09946 D3 1.05963 -0.00039 0.01837 0.00000 0.01840 1.07804 D4 1.05070 -0.00019 0.01945 0.00000 0.01941 1.07011 D5 -1.08503 0.00034 0.01406 0.00000 0.01399 -1.07104 D6 -3.10913 -0.00022 0.01664 0.00000 0.01666 -3.09247 D7 3.05967 -0.00041 0.01690 0.00000 0.01686 3.07653 D8 0.92394 0.00011 0.01151 0.00000 0.01144 0.93538 D9 -1.10016 -0.00045 0.01409 0.00000 0.01411 -1.08605 D10 1.03959 -0.00016 -0.02300 0.00000 -0.02301 1.01658 D11 -1.08500 0.00008 -0.03282 0.00000 -0.03285 -1.11785 D12 -3.13173 -0.00031 -0.03129 0.00000 -0.03131 3.12014 D13 3.13579 0.00016 -0.02251 0.00000 -0.02249 3.11330 D14 1.01120 0.00040 -0.03234 0.00000 -0.03233 0.97886 D15 -1.03553 0.00002 -0.03080 0.00000 -0.03079 -1.06633 D16 -0.98958 -0.00021 -0.02326 0.00000 -0.02323 -1.01280 D17 -3.11417 0.00003 -0.03309 0.00000 -0.03307 3.13595 D18 1.12228 -0.00036 -0.03155 0.00000 -0.03153 1.09076 D19 2.18676 -0.00098 -0.04407 0.00000 -0.04406 2.14270 D20 -0.99973 -0.00028 0.00505 0.00000 0.00506 -0.99467 D21 0.05152 -0.00073 -0.04379 0.00000 -0.04377 0.00775 D22 -3.13497 -0.00003 0.00534 0.00000 0.00536 -3.12962 D23 -2.09844 0.00009 -0.03621 0.00000 -0.03620 -2.13464 D24 0.99825 0.00079 0.01291 0.00000 0.01293 1.01118 D25 -3.12999 0.00012 0.01102 0.00000 0.01103 -3.11895 D26 1.02045 0.00042 0.01043 0.00000 0.01043 1.03088 D27 -1.10537 0.00064 0.01073 0.00000 0.01073 -1.09465 D28 1.04570 -0.00012 0.01591 0.00000 0.01597 1.06167 D29 -1.08704 0.00019 0.01533 0.00000 0.01536 -1.07168 D30 3.07032 0.00041 0.01563 0.00000 0.01566 3.08598 D31 -0.97024 -0.00022 0.00877 0.00000 0.00879 -0.96145 D32 -3.10299 0.00009 0.00818 0.00000 0.00818 -3.09481 D33 1.05437 0.00031 0.00848 0.00000 0.00848 1.06285 D34 1.01580 -0.00012 -0.02787 0.00000 -0.02786 0.98794 D35 3.06123 0.00016 -0.03163 0.00000 -0.03164 3.02959 D36 -1.10181 0.00026 -0.02472 0.00000 -0.02472 -1.12653 D37 -1.08833 -0.00001 -0.02120 0.00000 -0.02119 -1.10952 D38 0.95710 0.00027 -0.02496 0.00000 -0.02497 0.93213 D39 3.07724 0.00037 -0.01806 0.00000 -0.01805 3.05919 D40 3.03837 0.00023 -0.02399 0.00000 -0.02396 3.01441 D41 -1.19939 0.00051 -0.02775 0.00000 -0.02774 -1.22713 D42 0.92076 0.00061 -0.02085 0.00000 -0.02082 0.89994 D43 0.99177 0.00058 0.00663 0.00000 0.00662 0.99839 D44 -2.17312 0.00102 0.01099 0.00000 0.01099 -2.16213 D45 3.13662 -0.00022 0.00547 0.00000 0.00546 -3.14111 D46 -0.02827 0.00022 0.00982 0.00000 0.00982 -0.01845 D47 -1.00199 -0.00061 0.01098 0.00000 0.01095 -0.99103 D48 2.11631 -0.00017 0.01533 0.00000 0.01532 2.13162 D49 0.03437 -0.00020 -0.01533 0.00000 -0.01535 0.01903 D50 2.14765 0.00020 -0.01805 0.00000 -0.01803 2.12962 D51 -2.09606 0.00037 -0.01368 0.00000 -0.01370 -2.10976 D52 -2.08118 -0.00032 -0.02307 0.00000 -0.02311 -2.10429 D53 0.03210 0.00009 -0.02579 0.00000 -0.02580 0.00630 D54 2.07157 0.00025 -0.02142 0.00000 -0.02147 2.05010 D55 2.16101 -0.00109 -0.02264 0.00000 -0.02264 2.13837 D56 -2.00890 -0.00068 -0.02536 0.00000 -0.02533 -2.03422 D57 0.03058 -0.00052 -0.02099 0.00000 -0.02100 0.00958 D58 2.05547 0.00146 0.03902 0.00000 0.03898 2.09445 D59 -0.97649 -0.00273 -0.06804 0.00000 -0.06808 -1.04457 D60 -2.09917 0.00158 0.03869 0.00000 0.03866 -2.06051 D61 1.15206 -0.00260 -0.06837 0.00000 -0.06840 1.08366 D62 -0.02835 0.00173 0.03865 0.00000 0.03859 0.01024 D63 -3.06030 -0.00245 -0.06842 0.00000 -0.06847 -3.12878 D64 -2.10429 -0.00065 0.00216 0.00000 0.00217 -2.10212 D65 0.97988 0.00192 0.07650 0.00000 0.07651 1.05638 D66 -0.02483 -0.00081 -0.00213 0.00000 -0.00209 -0.02691 D67 3.05934 0.00177 0.07221 0.00000 0.07225 3.13159 D68 2.04593 -0.00091 0.00389 0.00000 0.00390 2.04983 D69 -1.15309 0.00166 0.07823 0.00000 0.07824 -1.07485 D70 0.04686 -0.00009 0.02690 0.00000 0.02693 0.07379 D71 2.16056 0.00000 0.03681 0.00000 0.03683 2.19739 D72 -2.04833 -0.00003 0.03701 0.00000 0.03702 -2.01131 D73 -2.05695 -0.00018 0.03077 0.00000 0.03077 -2.02618 D74 0.05675 -0.00009 0.04068 0.00000 0.04068 0.09743 D75 2.13105 -0.00012 0.04088 0.00000 0.04087 2.17191 D76 2.15471 -0.00016 0.03268 0.00000 0.03270 2.18741 D77 -2.01477 -0.00008 0.04258 0.00000 0.04260 -1.97217 D78 0.05952 -0.00010 0.04279 0.00000 0.04279 0.10232 D79 0.01379 -0.00236 -0.04170 0.00000 -0.04171 -0.02792 D80 3.06708 0.00089 0.04468 0.00000 0.04452 3.11159 D81 0.00779 0.00196 0.02689 0.00000 0.02688 0.03466 D82 -3.08765 -0.00002 -0.03295 0.00000 -0.03289 -3.12054 D83 0.01568 -0.00021 -0.00922 0.00000 -0.00923 0.00644 D84 -3.10081 -0.00068 -0.01393 0.00000 -0.01396 -3.11477 D85 3.10899 0.00055 0.04354 0.00000 0.04358 -3.13061 D86 -0.00749 0.00007 0.03883 0.00000 0.03885 0.03136 Item Value Threshold Converged? Maximum Force 0.008028 0.000450 NO RMS Force 0.001426 0.000300 NO Maximum Displacement 0.088532 0.001800 NO RMS Displacement 0.018137 0.001200 NO Predicted change in Energy=-5.798088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794641 0.033735 0.053855 2 6 0 -0.320506 2.365382 0.018883 3 6 0 1.330993 0.853769 -1.131745 4 1 0 2.446088 0.945845 -1.050514 5 6 0 0.653174 2.246114 -1.166140 6 1 0 1.409447 3.072564 -1.109734 7 1 0 -0.843172 3.354392 0.006131 8 1 0 1.252534 -0.986645 0.051427 9 6 0 0.547867 2.210129 1.276957 10 1 0 1.357066 2.986257 1.257840 11 1 0 -0.077160 2.402903 2.184824 12 6 0 1.158051 0.809254 1.330268 13 1 0 2.268863 0.861507 1.440159 14 1 0 0.759123 0.245891 2.214477 15 6 0 0.989282 0.248076 -2.474810 16 6 0 -0.020577 2.296843 -2.516103 17 8 0 0.225842 1.130313 -3.243281 18 8 0 1.240550 -0.824134 -2.996687 19 8 0 -0.701172 3.134413 -3.081560 20 6 0 -0.709944 -0.001707 -0.021584 21 1 0 -1.229540 -0.962596 -0.063626 22 6 0 -1.286969 1.212101 -0.035017 23 1 0 -2.362632 1.412499 -0.062317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.584832 0.000000 3 C 1.538108 2.517214 0.000000 4 H 2.186058 3.288273 1.121834 0.000000 5 C 2.530419 1.538362 1.548949 2.217793 0.000000 6 H 3.311557 2.183259 2.220291 2.366658 1.121673 7 H 3.702901 1.118697 3.503551 4.211511 2.200353 8 H 1.118413 3.702918 2.189333 2.524552 3.506056 9 C 2.508699 1.536530 2.873125 3.258647 2.445630 10 H 3.237791 2.175947 3.202858 3.267682 2.630390 11 H 3.303638 2.179891 3.922033 4.353988 3.433210 12 C 1.537117 2.515431 2.468481 2.710317 2.924298 13 H 2.186408 3.314589 2.737581 2.498394 3.364577 14 H 2.171304 3.237047 3.448732 3.741117 3.929464 15 C 2.545186 3.523782 1.512434 2.153552 2.412000 16 C 3.520074 2.553588 2.413638 3.171369 1.509607 17 O 3.520955 3.530667 2.399255 3.125980 2.396277 18 O 3.200090 4.658710 2.510289 2.893741 3.622477 19 O 4.656446 3.216996 3.623922 4.338229 2.508419 20 C 1.506892 2.399252 2.475828 3.452114 2.867193 21 H 2.259156 3.450882 3.316080 4.257503 3.880201 22 C 2.393647 1.505660 2.860933 3.877865 2.472403 23 H 3.447152 2.254963 3.885707 4.931337 3.317894 6 7 8 9 10 6 H 0.000000 7 H 2.529599 0.000000 8 H 4.224938 4.820648 0.000000 9 C 2.680002 2.204388 3.495404 0.000000 10 H 2.369725 2.557997 4.153350 1.121403 0.000000 11 H 3.675943 2.497761 4.220013 1.118947 1.804607 12 C 3.337572 3.497994 2.206721 1.528927 2.187281 13 H 3.482718 4.237414 2.525306 2.192543 2.319305 14 H 4.411733 4.136052 2.537989 2.186734 2.963495 15 C 3.165076 4.377460 2.824130 4.256790 4.643876 16 C 2.150485 2.856000 4.358247 3.836398 4.076253 17 O 3.118539 4.080196 4.048544 4.658569 4.998429 18 O 4.332826 5.551477 3.052466 5.286833 5.712588 19 O 2.889054 3.098772 5.533146 4.627210 4.805069 20 C 3.889349 3.358857 2.196987 2.856662 3.851933 21 H 4.933671 4.334805 2.484855 3.875890 4.902065 22 C 3.447752 2.188164 3.360213 2.466568 3.436572 23 H 4.252232 2.466656 4.340306 3.301647 4.249198 11 12 13 14 15 11 H 0.000000 12 C 2.189915 0.000000 13 H 2.904178 1.117457 0.000000 14 H 2.313644 1.121761 1.804957 0.000000 15 C 5.243355 3.849938 4.164206 4.694933 0.000000 16 C 4.702463 4.289132 4.791005 5.214664 2.284506 17 O 5.583514 4.678616 5.116719 5.554612 1.397044 18 O 6.244853 4.625722 4.856379 5.341625 1.218657 19 O 5.353438 5.322340 5.867977 6.206773 3.399518 20 C 3.324274 2.444293 3.428575 2.686900 2.994675 21 H 4.208335 3.283745 4.222268 3.256527 3.493237 22 C 2.794519 2.829207 3.865618 3.190655 3.473220 23 H 3.354687 3.833850 4.900181 4.036102 4.290843 16 17 18 19 20 16 C 0.000000 17 O 1.396533 0.000000 18 O 3.400280 2.215921 0.000000 19 O 1.218391 2.214029 4.409942 0.000000 20 C 3.461385 3.540692 3.651308 4.381642 0.000000 21 H 4.254430 4.075366 3.837103 5.115915 1.093185 22 C 2.989348 3.547992 4.393870 3.649639 1.344049 23 H 3.505474 4.110761 5.157128 3.852436 2.175549 21 22 23 21 H 0.000000 22 C 2.175643 0.000000 23 H 2.631535 1.094511 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076899 1.286459 0.099680 2 6 0 -1.072831 -1.298336 0.086624 3 6 0 0.093177 0.768244 -0.753637 4 1 0 0.005121 1.172494 -1.796394 5 6 0 0.109174 -0.780621 -0.750867 6 1 0 0.036245 -1.193953 -1.791054 7 1 0 -1.072946 -2.416348 0.125797 8 1 0 -1.060804 2.404280 0.132302 9 6 0 -2.332528 -0.765077 -0.613178 10 1 0 -2.329417 -1.110949 -1.679905 11 1 0 -3.240247 -1.200237 -0.124584 12 6 0 -2.366978 0.762203 -0.551151 13 1 0 -2.483049 1.200762 -1.572378 14 1 0 -3.240365 1.105769 0.063262 15 6 0 1.447150 1.148343 -0.197095 16 6 0 1.461432 -1.136066 -0.181683 17 8 0 2.205482 0.012454 0.096877 18 8 0 1.984432 2.216543 0.038279 19 8 0 2.017072 -2.193227 0.059463 20 6 0 -0.993630 0.661511 1.468339 21 1 0 -0.934116 1.299175 2.354283 22 6 0 -0.996300 -0.682500 1.458448 23 1 0 -0.966912 -1.332110 2.338845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3061590 0.8805346 0.6596379 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0427314352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\CisEndo\OptFreq_Endo_Min_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.004686 -0.001065 0.003871 Ang= -0.71 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.005481 0.001168 -0.004672 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159784230882 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001680046 0.002040220 -0.001138605 2 6 0.000232866 -0.002664704 -0.001409110 3 6 0.000429475 -0.000908129 -0.000628547 4 1 -0.000495199 -0.000005329 0.000266181 5 6 -0.001151768 -0.000069592 0.001375094 6 1 0.000140346 -0.000297845 -0.000338797 7 1 0.000430429 -0.000601903 -0.000520534 8 1 -0.001056298 0.000114476 0.000194134 9 6 0.000537221 -0.000840387 0.001764107 10 1 -0.000336099 -0.000758429 0.000600333 11 1 -0.000195990 -0.000992718 -0.000188723 12 6 -0.002635517 0.000413022 0.000333760 13 1 0.000528445 0.000869160 -0.000555537 14 1 0.000476751 0.000960792 -0.000681547 15 6 -0.002186863 0.000755979 0.002605322 16 6 0.000178662 -0.001520990 0.001619091 17 8 0.000498404 -0.000766590 -0.001695444 18 8 0.001841729 -0.002194963 -0.001014104 19 8 -0.001603829 0.003235484 -0.001112785 20 6 0.003564580 0.001494689 -0.001512407 21 1 0.000105638 -0.000148448 0.000568354 22 6 0.001806061 0.002011826 0.002195999 23 1 0.000571000 -0.000125622 -0.000726236 ------------------------------------------------------------------- Cartesian Forces: Max 0.003564580 RMS 0.001296008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004054783 RMS 0.000785316 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 ITU= 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00309 0.00432 0.00494 0.00526 Eigenvalues --- 0.00725 0.01134 0.02017 0.02705 0.02907 Eigenvalues --- 0.03108 0.03634 0.04179 0.04440 0.04684 Eigenvalues --- 0.04796 0.04861 0.04969 0.05012 0.05450 Eigenvalues --- 0.05555 0.06363 0.07361 0.07826 0.07888 Eigenvalues --- 0.08009 0.08093 0.08855 0.09463 0.10497 Eigenvalues --- 0.12468 0.15352 0.16018 0.16248 0.18531 Eigenvalues --- 0.21327 0.21990 0.24289 0.24530 0.24996 Eigenvalues --- 0.25829 0.26367 0.27315 0.28034 0.28120 Eigenvalues --- 0.29128 0.29412 0.30795 0.35932 0.36828 Eigenvalues --- 0.37047 0.37207 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37286 0.37598 0.39624 Eigenvalues --- 0.59866 0.80216 0.90653 RFO step: Lambda=-9.33894602D-04 EMin= 2.84226712D-03 Quartic linear search produced a step of -0.00007. Iteration 1 RMS(Cart)= 0.02307110 RMS(Int)= 0.00047578 Iteration 2 RMS(Cart)= 0.00048353 RMS(Int)= 0.00018831 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00018831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90660 -0.00178 0.00000 -0.00711 -0.00708 2.89952 R2 2.11349 -0.00054 0.00000 -0.00210 -0.00210 2.11140 R3 2.90473 -0.00045 0.00000 0.00035 0.00044 2.90517 R4 2.84761 -0.00405 0.00000 -0.01493 -0.01476 2.83286 R5 2.90708 -0.00134 0.00000 -0.00305 -0.00322 2.90386 R6 2.11403 -0.00073 0.00000 -0.00226 -0.00226 2.11177 R7 2.90362 0.00050 0.00000 0.00364 0.00356 2.90718 R8 2.84529 -0.00360 0.00000 -0.01127 -0.01128 2.83400 R9 2.11996 -0.00047 0.00000 -0.00151 -0.00151 2.11845 R10 2.92709 -0.00063 0.00000 0.00166 0.00141 2.92850 R11 2.85809 -0.00041 0.00000 -0.00242 -0.00232 2.85576 R12 2.11966 -0.00014 0.00000 -0.00092 -0.00092 2.11873 R13 2.85274 0.00058 0.00000 0.00489 0.00477 2.85752 R14 2.11914 -0.00078 0.00000 -0.00402 -0.00402 2.11513 R15 2.11450 -0.00021 0.00000 0.00001 0.00001 2.11451 R16 2.88925 -0.00296 0.00000 -0.00990 -0.00988 2.87937 R17 2.11169 0.00051 0.00000 0.00156 0.00156 2.11325 R18 2.11982 -0.00119 0.00000 -0.00649 -0.00649 2.11334 R19 2.64003 0.00136 0.00000 0.00242 0.00251 2.64255 R20 2.30293 0.00275 0.00000 0.00245 0.00245 2.30538 R21 2.63906 0.00220 0.00000 0.00438 0.00435 2.64341 R22 2.30242 0.00364 0.00000 0.00367 0.00367 2.30610 R23 2.06582 0.00006 0.00000 0.00141 0.00140 2.06723 R24 2.53989 -0.00119 0.00000 -0.00034 -0.00014 2.53974 R25 2.06833 -0.00057 0.00000 -0.00153 -0.00153 2.06680 A1 1.91981 -0.00019 0.00000 0.00398 0.00381 1.92362 A2 1.86362 0.00124 0.00000 0.00015 0.00011 1.86373 A3 1.89877 -0.00030 0.00000 -0.00428 -0.00408 1.89469 A4 1.94477 -0.00007 0.00000 0.00328 0.00341 1.94817 A5 1.96841 -0.00002 0.00000 -0.01137 -0.01142 1.95699 A6 1.86450 -0.00060 0.00000 0.00873 0.00863 1.87313 A7 1.93422 -0.00038 0.00000 -0.00484 -0.00500 1.92922 A8 1.83919 0.00140 0.00000 0.02139 0.02138 1.86056 A9 1.89580 -0.00048 0.00000 -0.00115 -0.00093 1.89487 A10 1.94197 -0.00011 0.00000 0.00108 0.00118 1.94314 A11 1.95721 0.00018 0.00000 0.00015 0.00014 1.95734 A12 1.89092 -0.00056 0.00000 -0.01570 -0.01590 1.87502 A13 1.91193 0.00026 0.00000 -0.00155 -0.00158 1.91035 A14 1.92172 -0.00045 0.00000 -0.01026 -0.01033 1.91139 A15 1.97382 -0.00033 0.00000 0.00432 0.00433 1.97815 A16 1.94207 -0.00015 0.00000 0.00040 0.00032 1.94238 A17 1.89837 0.00000 0.00000 0.00394 0.00391 1.90228 A18 1.81460 0.00068 0.00000 0.00356 0.00370 1.81831 A19 1.90663 -0.00020 0.00000 0.00639 0.00630 1.91293 A20 1.90804 0.00032 0.00000 0.00206 0.00210 1.91014 A21 1.98642 -0.00008 0.00000 -0.00084 -0.00082 1.98560 A22 1.94566 -0.00025 0.00000 -0.00563 -0.00566 1.94000 A23 1.81870 0.00031 0.00000 -0.00189 -0.00182 1.81687 A24 1.89772 -0.00012 0.00000 -0.00055 -0.00056 1.89715 A25 1.90067 0.00054 0.00000 0.00698 0.00715 1.90782 A26 1.90840 0.00036 0.00000 0.00024 0.00031 1.90871 A27 1.92482 -0.00068 0.00000 -0.00564 -0.00620 1.91862 A28 1.87305 0.00007 0.00000 0.00733 0.00724 1.88028 A29 1.92490 -0.00031 0.00000 0.00106 0.00129 1.92619 A30 1.93103 0.00006 0.00000 -0.00938 -0.00930 1.92172 A31 1.91661 0.00049 0.00000 0.00624 0.00588 1.92249 A32 1.91800 0.00009 0.00000 -0.00332 -0.00322 1.91478 A33 1.89345 0.00000 0.00000 0.00526 0.00537 1.89882 A34 1.93618 -0.00054 0.00000 -0.01138 -0.01121 1.92496 A35 1.92379 -0.00036 0.00000 -0.00184 -0.00184 1.92194 A36 1.87494 0.00032 0.00000 0.00531 0.00524 1.88019 A37 1.93803 -0.00004 0.00000 -0.00136 -0.00166 1.93637 A38 2.32684 -0.00080 0.00000 -0.00406 -0.00468 2.32216 A39 2.01831 0.00084 0.00000 0.00554 0.00490 2.02321 A40 1.93780 -0.00046 0.00000 -0.00152 -0.00164 1.93616 A41 2.32874 -0.00085 0.00000 -0.00551 -0.00550 2.32325 A42 2.01654 0.00130 0.00000 0.00683 0.00684 2.02338 A43 1.91505 -0.00050 0.00000 0.00090 0.00107 1.91612 A44 2.09114 -0.00035 0.00000 -0.00387 -0.00500 2.08614 A45 1.99097 0.00032 0.00000 0.00493 0.00446 1.99543 A46 2.20107 0.00003 0.00000 -0.00075 -0.00189 2.19917 A47 1.99963 0.00002 0.00000 -0.00546 -0.00548 1.99415 A48 2.08459 0.00002 0.00000 0.00453 0.00409 2.08868 A49 2.19879 -0.00003 0.00000 0.00172 0.00129 2.20009 D1 -1.04257 -0.00037 0.00000 -0.01611 -0.01609 -1.05866 D2 3.09946 -0.00006 0.00000 -0.00884 -0.00875 3.09072 D3 1.07804 -0.00041 0.00000 -0.00925 -0.00927 1.06877 D4 1.07011 0.00019 0.00000 -0.00979 -0.00971 1.06040 D5 -1.07104 0.00050 0.00000 -0.00252 -0.00237 -1.07341 D6 -3.09247 0.00015 0.00000 -0.00293 -0.00289 -3.09536 D7 3.07653 -0.00002 0.00000 -0.00165 -0.00161 3.07492 D8 0.93538 0.00030 0.00000 0.00562 0.00573 0.94111 D9 -1.08605 -0.00005 0.00000 0.00521 0.00520 -1.08084 D10 1.01658 -0.00010 0.00000 0.03667 0.03686 1.05344 D11 -1.11785 0.00020 0.00000 0.04897 0.04912 -1.06873 D12 3.12014 -0.00024 0.00000 0.04141 0.04152 -3.12153 D13 3.11330 0.00041 0.00000 0.04350 0.04356 -3.12632 D14 0.97886 0.00070 0.00000 0.05580 0.05582 1.03469 D15 -1.06633 0.00027 0.00000 0.04824 0.04822 -1.01811 D16 -1.01280 -0.00006 0.00000 0.03729 0.03731 -0.97549 D17 3.13595 0.00023 0.00000 0.04959 0.04957 -3.09767 D18 1.09076 -0.00020 0.00000 0.04203 0.04197 1.13273 D19 2.14270 -0.00046 0.00000 0.05116 0.05110 2.19379 D20 -0.99467 -0.00080 0.00000 -0.02365 -0.02372 -1.01839 D21 0.00775 0.00001 0.00000 0.05674 0.05666 0.06441 D22 -3.12962 -0.00033 0.00000 -0.01807 -0.01816 3.13541 D23 -2.13464 0.00052 0.00000 0.05373 0.05365 -2.08098 D24 1.01118 0.00019 0.00000 -0.02108 -0.02116 0.99002 D25 -3.11895 0.00009 0.00000 0.00236 0.00228 -3.11667 D26 1.03088 0.00032 0.00000 0.00395 0.00393 1.03481 D27 -1.09465 0.00030 0.00000 0.00372 0.00368 -1.09097 D28 1.06167 -0.00041 0.00000 -0.00921 -0.00939 1.05228 D29 -1.07168 -0.00018 0.00000 -0.00762 -0.00774 -1.07942 D30 3.08598 -0.00021 0.00000 -0.00785 -0.00800 3.07798 D31 -0.96145 -0.00025 0.00000 -0.00141 -0.00144 -0.96289 D32 -3.09481 -0.00002 0.00000 0.00018 0.00021 -3.09460 D33 1.06285 -0.00005 0.00000 -0.00005 -0.00005 1.06280 D34 0.98794 0.00012 0.00000 0.04562 0.04559 1.03353 D35 3.02959 0.00071 0.00000 0.05851 0.05859 3.08818 D36 -1.12653 0.00058 0.00000 0.04336 0.04331 -1.08322 D37 -1.10952 -0.00022 0.00000 0.03780 0.03772 -1.07180 D38 0.93213 0.00037 0.00000 0.05070 0.05072 0.98285 D39 3.05919 0.00024 0.00000 0.03555 0.03545 3.09464 D40 3.01441 0.00001 0.00000 0.04772 0.04761 3.06202 D41 -1.22713 0.00060 0.00000 0.06061 0.06061 -1.16652 D42 0.89994 0.00047 0.00000 0.04546 0.04534 0.94527 D43 0.99839 0.00041 0.00000 -0.01425 -0.01416 0.98424 D44 -2.16213 0.00073 0.00000 0.02794 0.02798 -2.13416 D45 -3.14111 -0.00029 0.00000 -0.02109 -0.02104 3.12104 D46 -0.01845 0.00004 0.00000 0.02110 0.02109 0.00264 D47 -0.99103 -0.00070 0.00000 -0.03066 -0.03050 -1.02153 D48 2.13162 -0.00038 0.00000 0.01153 0.01163 2.14326 D49 0.01903 0.00006 0.00000 0.00057 0.00056 0.01959 D50 2.12962 0.00016 0.00000 0.00381 0.00374 2.13336 D51 -2.10976 0.00008 0.00000 -0.00066 -0.00068 -2.11045 D52 -2.10429 0.00014 0.00000 0.00928 0.00933 -2.09496 D53 0.00630 0.00024 0.00000 0.01251 0.01251 0.01880 D54 2.05010 0.00016 0.00000 0.00805 0.00809 2.05818 D55 2.13837 -0.00017 0.00000 0.00246 0.00249 2.14086 D56 -2.03422 -0.00007 0.00000 0.00570 0.00566 -2.02856 D57 0.00958 -0.00015 0.00000 0.00123 0.00125 0.01082 D58 2.09445 0.00005 0.00000 -0.00388 -0.00385 2.09060 D59 -1.04457 -0.00069 0.00000 -0.06807 -0.06799 -1.11256 D60 -2.06051 0.00016 0.00000 -0.00016 -0.00015 -2.06066 D61 1.08366 -0.00057 0.00000 -0.06436 -0.06429 1.01936 D62 0.01024 0.00034 0.00000 0.00401 0.00402 0.01426 D63 -3.12878 -0.00040 0.00000 -0.06019 -0.06012 3.09428 D64 -2.10212 0.00003 0.00000 -0.01222 -0.01219 -2.11431 D65 1.05638 0.00035 0.00000 0.00345 0.00347 1.05986 D66 -0.02691 -0.00006 0.00000 -0.00611 -0.00614 -0.03306 D67 3.13159 0.00027 0.00000 0.00955 0.00952 3.14111 D68 2.04983 -0.00024 0.00000 -0.01390 -0.01392 2.03592 D69 -1.07485 0.00009 0.00000 0.00177 0.00174 -1.07310 D70 0.07379 -0.00023 0.00000 -0.04847 -0.04846 0.02533 D71 2.19739 -0.00014 0.00000 -0.05596 -0.05595 2.14144 D72 -2.01131 -0.00032 0.00000 -0.05772 -0.05765 -2.06896 D73 -2.02618 -0.00027 0.00000 -0.05422 -0.05419 -2.08037 D74 0.09743 -0.00018 0.00000 -0.06170 -0.06169 0.03574 D75 2.17191 -0.00036 0.00000 -0.06347 -0.06339 2.10853 D76 2.18741 -0.00019 0.00000 -0.05809 -0.05813 2.12928 D77 -1.97217 -0.00010 0.00000 -0.06557 -0.06563 -2.03780 D78 0.10232 -0.00028 0.00000 -0.06734 -0.06732 0.03499 D79 -0.02792 -0.00039 0.00000 -0.00813 -0.00818 -0.03610 D80 3.11159 0.00021 0.00000 0.04366 0.04391 -3.12768 D81 0.03466 0.00027 0.00000 0.00899 0.00905 0.04371 D82 -3.12054 -0.00002 0.00000 -0.00373 -0.00378 -3.12432 D83 0.00644 0.00010 0.00000 0.02004 0.02004 0.02649 D84 -3.11477 -0.00026 0.00000 -0.02539 -0.02526 -3.14004 D85 -3.13061 -0.00026 0.00000 -0.06030 -0.06042 3.09215 D86 0.03136 -0.00062 0.00000 -0.10573 -0.10573 -0.07438 Item Value Threshold Converged? Maximum Force 0.004055 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.113312 0.001800 NO RMS Displacement 0.023079 0.001200 NO Predicted change in Energy=-5.219456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788061 0.037981 0.051163 2 6 0 -0.311471 2.369454 0.018630 3 6 0 1.328284 0.842171 -1.138671 4 1 0 2.442785 0.929513 -1.055112 5 6 0 0.655176 2.237729 -1.168621 6 1 0 1.419412 3.056668 -1.120285 7 1 0 -0.825364 3.361559 -0.002462 8 1 0 1.226392 -0.989748 0.053433 9 6 0 0.533206 2.203672 1.293682 10 1 0 1.325914 2.993491 1.317802 11 1 0 -0.118595 2.347478 2.191750 12 6 0 1.164968 0.817398 1.321557 13 1 0 2.277641 0.899720 1.397318 14 1 0 0.804107 0.248075 2.213919 15 6 0 0.981612 0.235090 -2.478452 16 6 0 -0.025961 2.289289 -2.517673 17 8 0 0.221708 1.121943 -3.247535 18 8 0 1.276184 -0.819637 -3.016099 19 8 0 -0.700173 3.137104 -3.079692 20 6 0 -0.708632 0.013330 -0.029805 21 1 0 -1.233526 -0.946353 -0.016538 22 6 0 -1.283330 1.228232 -0.027949 23 1 0 -2.356544 1.432746 -0.078651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.577943 0.000000 3 C 1.534362 2.522050 0.000000 4 H 2.181006 3.288203 1.121037 0.000000 5 C 2.518813 1.536659 1.549695 2.218076 0.000000 6 H 3.298994 2.182967 2.216448 2.361425 1.121185 7 H 3.694886 1.117499 3.503782 4.207579 2.194293 8 H 1.117303 3.694654 2.188018 2.528250 3.498044 9 C 2.509785 1.538414 2.898651 3.284328 2.465557 10 H 3.260169 2.181353 3.265340 3.337384 2.683909 11 H 3.276876 2.181773 3.930791 4.371889 3.450052 12 C 1.537352 2.507262 2.465767 2.700730 2.911737 13 H 2.184852 3.280914 2.708474 2.458165 3.317635 14 H 2.172996 3.250239 3.444935 3.719703 3.927146 15 C 2.544655 3.530296 1.511206 2.154797 2.415115 16 C 3.511402 2.553581 2.414493 3.175340 1.512134 17 O 3.518116 3.536721 2.397935 3.126809 2.398908 18 O 3.222091 4.679800 2.507798 2.875057 3.625784 19 O 4.649909 3.215583 3.626143 4.341724 2.509589 20 C 1.499084 2.389854 2.462841 3.438324 2.846897 21 H 2.249513 3.441801 3.319769 4.255910 3.877224 22 C 2.390317 1.499690 2.864136 3.876627 2.465365 23 H 3.442493 2.251491 3.879482 4.923442 3.302497 6 7 8 9 10 6 H 0.000000 7 H 2.526165 0.000000 8 H 4.217624 4.811102 0.000000 9 C 2.709280 2.205992 3.495233 0.000000 10 H 2.440697 2.550798 4.180278 1.119278 0.000000 11 H 3.719945 2.518421 4.185507 1.118951 1.807685 12 C 3.322900 3.491017 2.208549 1.523698 2.182040 13 H 3.424515 4.201033 2.545828 2.180387 2.301300 14 H 4.402694 4.154672 2.525516 2.178206 2.934726 15 C 3.161897 4.378413 2.823223 4.278479 4.705196 16 C 2.151898 2.848701 4.350984 3.853106 4.127268 17 O 3.114940 4.079552 4.045371 4.678656 5.056112 18 O 4.317448 5.566050 3.074645 5.316636 5.772791 19 O 2.887626 3.087944 5.528022 4.638848 4.843925 20 C 3.870352 3.350375 2.181149 2.844535 3.851855 21 H 4.927526 4.327228 2.461295 3.841962 4.884011 22 C 3.441104 2.182079 3.350338 2.449080 3.425689 23 H 4.240279 2.463867 4.327049 3.290635 4.236332 11 12 13 14 15 11 H 0.000000 12 C 2.178512 0.000000 13 H 2.910167 1.118284 0.000000 14 H 2.293330 1.118329 1.806318 0.000000 15 C 5.242464 3.848736 4.140413 4.695746 0.000000 16 C 4.710694 4.280708 4.750225 5.219534 2.288335 17 O 5.586015 4.675371 5.084379 5.561503 1.398375 18 O 6.252817 4.637619 4.841214 5.358727 1.219953 19 O 5.361887 5.313264 5.823820 6.215437 3.407576 20 C 3.275927 2.446034 3.426397 2.716207 2.983618 21 H 4.119336 3.264060 4.211326 3.248622 3.516200 22 C 2.745247 2.825617 3.849652 3.216220 3.481560 23 H 3.316605 3.839307 4.892676 4.080323 4.282138 16 17 18 19 20 16 C 0.000000 17 O 1.398834 0.000000 18 O 3.407262 2.221535 0.000000 19 O 1.220334 2.222366 4.423328 0.000000 20 C 3.440279 3.528221 3.681206 4.365758 0.000000 21 H 4.264185 4.103035 3.913064 5.132445 1.093929 22 C 2.984217 3.555584 4.435530 3.646505 1.343975 23 H 3.480533 4.097049 5.186380 3.828138 2.175487 21 22 23 21 H 0.000000 22 C 2.175185 0.000000 23 H 2.631566 1.093702 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060767 1.291133 0.115435 2 6 0 -1.090925 -1.286128 0.064356 3 6 0 0.108957 0.782305 -0.737271 4 1 0 0.025480 1.201342 -1.773690 5 6 0 0.101346 -0.767275 -0.754547 6 1 0 0.033401 -1.159893 -1.802540 7 1 0 -1.096608 -2.403444 0.083770 8 1 0 -1.035502 2.406320 0.179357 9 6 0 -2.359496 -0.731561 -0.606391 10 1 0 -2.402420 -1.086034 -1.667187 11 1 0 -3.262340 -1.128306 -0.077698 12 6 0 -2.350138 0.791282 -0.556219 13 1 0 -2.425694 1.213815 -1.588846 14 1 0 -3.228201 1.162305 0.028594 15 6 0 1.463291 1.139585 -0.169934 16 6 0 1.447192 -1.148670 -0.180278 17 8 0 2.207562 -0.010841 0.109410 18 8 0 2.028690 2.202041 0.029558 19 8 0 1.985657 -2.221061 0.041641 20 6 0 -0.982298 0.646187 1.466413 21 1 0 -0.971792 1.272685 2.363112 22 6 0 -1.016819 -0.697114 1.441541 23 1 0 -0.973662 -1.358377 2.311630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3079052 0.8790703 0.6572752 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.9941877335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\CisEndo\OptFreq_Endo_Min_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.004204 0.000537 0.006143 Ang= -0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159896128088 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001919820 -0.000160855 -0.000799155 2 6 0.001077798 0.001136764 0.000278336 3 6 -0.000697795 0.000728780 0.000322694 4 1 0.000170470 -0.000021458 -0.000519015 5 6 0.000218606 -0.000009938 0.000230316 6 1 0.000056845 0.000216170 -0.000171788 7 1 0.000189877 0.000551192 -0.000165569 8 1 0.000636725 -0.000519154 0.000571040 9 6 -0.000517519 0.001228568 -0.001349074 10 1 -0.000087273 0.000290922 0.000215169 11 1 -0.000514972 0.000460208 -0.000408839 12 6 0.000784833 -0.001338849 -0.000326535 13 1 0.000670649 -0.000394193 -0.000213223 14 1 0.000042041 -0.000686420 0.000647124 15 6 0.002730399 0.002294586 -0.001044551 16 6 0.000359901 -0.000053612 0.000439777 17 8 -0.001224233 -0.000077466 0.000104628 18 8 -0.001480097 0.000125692 0.000564185 19 8 0.000897771 -0.001462316 0.000541349 20 6 -0.003300828 -0.000962925 0.005917433 21 1 -0.000201414 0.000075064 -0.002232579 22 6 -0.001574526 -0.001263642 -0.003461462 23 1 -0.000157075 -0.000157118 0.000859738 ------------------------------------------------------------------- Cartesian Forces: Max 0.005917433 RMS 0.001253512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003329508 RMS 0.000585060 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 DE= -1.12D-04 DEPred=-5.22D-04 R= 2.14D-01 Trust test= 2.14D-01 RLast= 3.44D-01 DXMaxT set to 1.17D+00 ITU= 0 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00249 0.00354 0.00467 0.00512 0.00626 Eigenvalues --- 0.00748 0.01422 0.02023 0.02706 0.02897 Eigenvalues --- 0.03234 0.03639 0.04180 0.04409 0.04703 Eigenvalues --- 0.04778 0.04924 0.04986 0.05020 0.05472 Eigenvalues --- 0.05557 0.06336 0.07341 0.07846 0.07898 Eigenvalues --- 0.08003 0.08173 0.08759 0.09623 0.10453 Eigenvalues --- 0.12268 0.15381 0.15926 0.16266 0.18637 Eigenvalues --- 0.21284 0.21904 0.24273 0.24969 0.25037 Eigenvalues --- 0.26243 0.26532 0.27241 0.28047 0.28145 Eigenvalues --- 0.29344 0.29414 0.33280 0.35955 0.36808 Eigenvalues --- 0.37039 0.37202 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37242 0.37425 0.37624 0.39723 Eigenvalues --- 0.59792 0.80270 0.90784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.40624687D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.56852 0.43148 Iteration 1 RMS(Cart)= 0.02435835 RMS(Int)= 0.00086581 Iteration 2 RMS(Cart)= 0.00068012 RMS(Int)= 0.00046107 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00046107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89952 0.00134 0.00305 -0.00487 -0.00177 2.89776 R2 2.11140 0.00073 0.00090 -0.00121 -0.00030 2.11109 R3 2.90517 -0.00038 -0.00019 -0.00219 -0.00237 2.90280 R4 2.83286 0.00333 0.00637 -0.00676 0.00027 2.83312 R5 2.90386 -0.00048 0.00139 -0.00677 -0.00553 2.89833 R6 2.11177 0.00041 0.00098 -0.00216 -0.00119 2.11058 R7 2.90718 -0.00080 -0.00154 -0.00070 -0.00239 2.90479 R8 2.83400 0.00258 0.00487 -0.00760 -0.00308 2.83092 R9 2.11845 0.00013 0.00065 -0.00149 -0.00084 2.11762 R10 2.92850 -0.00047 -0.00061 -0.00350 -0.00427 2.92422 R11 2.85576 -0.00035 0.00100 -0.00258 -0.00155 2.85422 R12 2.11873 0.00019 0.00040 -0.00081 -0.00041 2.11832 R13 2.85752 -0.00105 -0.00206 0.00173 -0.00036 2.85716 R14 2.11513 0.00015 0.00173 -0.00306 -0.00133 2.11380 R15 2.11451 0.00003 0.00000 -0.00091 -0.00091 2.11360 R16 2.87937 0.00249 0.00426 -0.00603 -0.00199 2.87738 R17 2.11325 0.00062 -0.00067 0.00188 0.00120 2.11445 R18 2.11334 0.00085 0.00280 -0.00348 -0.00069 2.11265 R19 2.64255 -0.00067 -0.00109 0.00348 0.00242 2.64497 R20 2.30538 -0.00071 -0.00106 0.00401 0.00296 2.30833 R21 2.64341 -0.00113 -0.00188 0.00550 0.00361 2.64703 R22 2.30610 -0.00176 -0.00158 0.00453 0.00294 2.30904 R23 2.06723 0.00000 -0.00061 0.00017 -0.00043 2.06679 R24 2.53974 0.00030 0.00006 -0.00521 -0.00477 2.53497 R25 2.06680 0.00008 0.00066 -0.00174 -0.00108 2.06572 A1 1.92362 0.00041 -0.00164 0.00294 0.00135 1.92497 A2 1.86373 -0.00059 -0.00005 -0.00170 -0.00194 1.86179 A3 1.89469 0.00026 0.00176 0.00374 0.00569 1.90037 A4 1.94817 -0.00019 -0.00147 -0.00069 -0.00220 1.94597 A5 1.95699 -0.00006 0.00493 -0.00559 -0.00096 1.95604 A6 1.87313 0.00016 -0.00372 0.00156 -0.00187 1.87126 A7 1.92922 -0.00015 0.00216 -0.00695 -0.00478 1.92444 A8 1.86056 -0.00063 -0.00922 0.01804 0.00898 1.86955 A9 1.89487 0.00050 0.00040 -0.00381 -0.00362 1.89124 A10 1.94314 0.00017 -0.00051 0.00145 0.00090 1.94404 A11 1.95734 -0.00007 -0.00006 0.00009 0.00018 1.95752 A12 1.87502 0.00018 0.00686 -0.00804 -0.00126 1.87376 A13 1.91035 0.00000 0.00068 -0.00187 -0.00107 1.90928 A14 1.91139 0.00022 0.00446 -0.00516 -0.00074 1.91066 A15 1.97815 0.00024 -0.00187 0.00415 0.00222 1.98037 A16 1.94238 0.00010 -0.00014 -0.00049 -0.00070 1.94169 A17 1.90228 -0.00008 -0.00169 0.00046 -0.00124 1.90103 A18 1.81831 -0.00048 -0.00160 0.00313 0.00162 1.81992 A19 1.91293 0.00045 -0.00272 0.00251 -0.00038 1.91254 A20 1.91014 0.00003 -0.00091 0.00693 0.00599 1.91613 A21 1.98560 -0.00046 0.00035 -0.00634 -0.00579 1.97981 A22 1.94000 0.00000 0.00244 -0.00171 0.00084 1.94084 A23 1.81687 -0.00016 0.00079 -0.00077 -0.00006 1.81681 A24 1.89715 0.00014 0.00024 -0.00118 -0.00095 1.89620 A25 1.90782 -0.00020 -0.00309 0.00679 0.00369 1.91151 A26 1.90871 -0.00056 -0.00013 -0.00496 -0.00491 1.90380 A27 1.91862 0.00044 0.00267 -0.00188 0.00056 1.91919 A28 1.88028 -0.00001 -0.00312 0.00390 0.00075 1.88103 A29 1.92619 -0.00006 -0.00056 0.00096 0.00049 1.92668 A30 1.92172 0.00037 0.00401 -0.00468 -0.00062 1.92110 A31 1.92249 -0.00061 -0.00254 -0.00022 -0.00283 1.91967 A32 1.91478 0.00001 0.00139 -0.00238 -0.00089 1.91389 A33 1.89882 -0.00006 -0.00232 0.00438 0.00201 1.90083 A34 1.92496 0.00033 0.00484 -0.00405 0.00068 1.92564 A35 1.92194 0.00052 0.00080 -0.00102 -0.00007 1.92188 A36 1.88019 -0.00019 -0.00226 0.00346 0.00120 1.88138 A37 1.93637 0.00059 0.00072 0.00068 0.00121 1.93758 A38 2.32216 0.00016 0.00202 -0.00255 -0.00072 2.32145 A39 2.02321 -0.00069 -0.00211 0.00324 0.00094 2.02415 A40 1.93616 0.00081 0.00071 0.00107 0.00164 1.93780 A41 2.32325 0.00002 0.00237 -0.00440 -0.00203 2.32122 A42 2.02338 -0.00083 -0.00295 0.00370 0.00075 2.02413 A43 1.91612 -0.00074 -0.00046 -0.00307 -0.00358 1.91254 A44 2.08614 0.00051 0.00216 0.00217 0.00054 2.08667 A45 1.99543 -0.00038 -0.00192 0.00356 0.00003 1.99546 A46 2.19917 -0.00003 0.00082 0.00211 -0.00085 2.19832 A47 1.99415 -0.00004 0.00236 -0.00456 -0.00158 1.99257 A48 2.08868 0.00019 -0.00177 0.00336 0.00144 2.09012 A49 2.20009 -0.00014 -0.00056 0.00105 0.00034 2.20043 D1 -1.05866 0.00038 0.00694 0.00144 0.00841 -1.05025 D2 3.09072 0.00012 0.00377 0.00656 0.01043 3.10114 D3 1.06877 0.00044 0.00400 0.00352 0.00755 1.07631 D4 1.06040 0.00002 0.00419 0.00126 0.00533 1.06573 D5 -1.07341 -0.00024 0.00102 0.00638 0.00735 -1.06606 D6 -3.09536 0.00008 0.00125 0.00333 0.00447 -3.09089 D7 3.07492 0.00002 0.00070 0.00404 0.00496 3.07988 D8 0.94111 -0.00023 -0.00247 0.00916 0.00698 0.94808 D9 -1.08084 0.00009 -0.00225 0.00612 0.00410 -1.07675 D10 1.05344 -0.00015 -0.01591 0.04346 0.02751 1.08095 D11 -1.06873 -0.00017 -0.02120 0.05020 0.02906 -1.03967 D12 -3.12153 0.00009 -0.01792 0.04483 0.02695 -3.09457 D13 -3.12632 -0.00014 -0.01880 0.04557 0.02665 -3.09967 D14 1.03469 -0.00016 -0.02409 0.05231 0.02820 1.06288 D15 -1.01811 0.00009 -0.02081 0.04694 0.02609 -0.99202 D16 -0.97549 -0.00024 -0.01610 0.03922 0.02281 -0.95268 D17 -3.09767 -0.00025 -0.02139 0.04596 0.02436 -3.07331 D18 1.13273 0.00000 -0.01811 0.04058 0.02225 1.15498 D19 2.19379 -0.00016 -0.02205 -0.09009 -0.11212 2.08167 D20 -1.01839 0.00125 0.01023 0.02294 0.03316 -0.98523 D21 0.06441 -0.00081 -0.02445 -0.09274 -0.11714 -0.05273 D22 3.13541 0.00059 0.00783 0.02030 0.02814 -3.11963 D23 -2.08098 -0.00064 -0.02315 -0.08940 -0.11251 -2.19349 D24 0.99002 0.00077 0.00913 0.02364 0.03278 1.02279 D25 -3.11667 0.00003 -0.00099 0.01166 0.01075 -3.10592 D26 1.03481 -0.00028 -0.00170 0.00772 0.00608 1.04089 D27 -1.09097 -0.00015 -0.00159 0.00849 0.00690 -1.08407 D28 1.05228 0.00030 0.00405 0.00276 0.00686 1.05914 D29 -1.07942 0.00000 0.00334 -0.00119 0.00219 -1.07723 D30 3.07798 0.00012 0.00345 -0.00042 0.00301 3.08100 D31 -0.96289 0.00017 0.00062 0.00471 0.00549 -0.95740 D32 -3.09460 -0.00013 -0.00009 0.00076 0.00082 -3.09377 D33 1.06280 -0.00001 0.00002 0.00153 0.00165 1.06445 D34 1.03353 -0.00010 -0.01967 0.05171 0.03205 1.06558 D35 3.08818 -0.00055 -0.02528 0.05748 0.03223 3.12041 D36 -1.08322 -0.00017 -0.01869 0.04738 0.02872 -1.05450 D37 -1.07180 0.00039 -0.01628 0.04797 0.03166 -1.04014 D38 0.98285 -0.00007 -0.02189 0.05374 0.03185 1.01470 D39 3.09464 0.00031 -0.01529 0.04364 0.02833 3.12297 D40 3.06202 0.00026 -0.02054 0.05235 0.03171 3.09373 D41 -1.16652 -0.00020 -0.02615 0.05812 0.03190 -1.13462 D42 0.94527 0.00018 -0.01956 0.04802 0.02838 0.97366 D43 0.98424 0.00011 0.00611 0.02821 0.03432 1.01856 D44 -2.13416 -0.00029 -0.01207 0.03477 0.02269 -2.11147 D45 3.12104 0.00021 0.00908 0.01684 0.02591 -3.13624 D46 0.00264 -0.00018 -0.00910 0.02339 0.01428 0.01692 D47 -1.02153 0.00050 0.01316 0.01320 0.02630 -0.99524 D48 2.14326 0.00010 -0.00502 0.01975 0.01467 2.15792 D49 0.01959 -0.00024 -0.00024 -0.01856 -0.01864 0.00096 D50 2.13336 0.00010 -0.00161 -0.00930 -0.01082 2.12254 D51 -2.11045 0.00017 0.00029 -0.01193 -0.01157 -2.12202 D52 -2.09496 -0.00044 -0.00403 -0.01244 -0.01635 -2.11131 D53 0.01880 -0.00011 -0.00540 -0.00318 -0.00854 0.01027 D54 2.05818 -0.00004 -0.00349 -0.00581 -0.00929 2.04890 D55 2.14086 -0.00012 -0.00107 -0.01453 -0.01547 2.12539 D56 -2.02856 0.00021 -0.00244 -0.00527 -0.00765 -2.03621 D57 0.01082 0.00028 -0.00054 -0.00790 -0.00840 0.00242 D58 2.09060 -0.00044 0.00166 -0.00779 -0.00620 2.08440 D59 -1.11256 0.00067 0.02934 0.02179 0.05105 -1.06151 D60 -2.06066 -0.00034 0.00006 -0.00704 -0.00697 -2.06763 D61 1.01936 0.00078 0.02774 0.02254 0.05027 1.06964 D62 0.01426 -0.00052 -0.00173 -0.00572 -0.00752 0.00675 D63 3.09428 0.00059 0.02594 0.02386 0.04973 -3.13917 D64 -2.11431 -0.00018 0.00526 0.02029 0.02569 -2.08862 D65 1.05986 -0.00024 -0.00150 0.00510 0.00371 1.06356 D66 -0.03306 0.00001 0.00265 0.01946 0.02211 -0.01094 D67 3.14111 -0.00004 -0.00411 0.00427 0.00013 3.14124 D68 2.03592 -0.00001 0.00600 0.01653 0.02261 2.05852 D69 -1.07310 -0.00006 -0.00075 0.00134 0.00062 -1.07248 D70 0.02533 -0.00009 0.02091 -0.06290 -0.04211 -0.01678 D71 2.14144 -0.00026 0.02414 -0.06867 -0.04463 2.09681 D72 -2.06896 0.00004 0.02487 -0.06754 -0.04276 -2.11172 D73 -2.08037 -0.00008 0.02338 -0.07075 -0.04740 -2.12777 D74 0.03574 -0.00026 0.02662 -0.07652 -0.04991 -0.01417 D75 2.10853 0.00004 0.02735 -0.07539 -0.04805 2.06048 D76 2.12928 -0.00027 0.02508 -0.07324 -0.04823 2.08105 D77 -2.03780 -0.00044 0.02832 -0.07900 -0.05075 -2.08854 D78 0.03499 -0.00014 0.02905 -0.07788 -0.04889 -0.01389 D79 -0.03610 0.00057 0.00353 0.01855 0.02208 -0.01403 D80 -3.12768 -0.00036 -0.01895 -0.00527 -0.02442 3.13108 D81 0.04371 -0.00036 -0.00390 -0.02410 -0.02798 0.01573 D82 -3.12432 -0.00031 0.00163 -0.01193 -0.01016 -3.13448 D83 0.02649 -0.00065 -0.00865 -0.04075 -0.04935 -0.02286 D84 -3.14004 -0.00022 0.01090 -0.04777 -0.03684 3.10631 D85 3.09215 0.00089 0.02607 0.08085 0.10686 -3.08418 D86 -0.07438 0.00132 0.04562 0.07384 0.11937 0.04499 Item Value Threshold Converged? Maximum Force 0.003330 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.127723 0.001800 NO RMS Displacement 0.024366 0.001200 NO Predicted change in Energy=-3.844227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793737 0.042092 0.059953 2 6 0 -0.305614 2.367586 0.016885 3 6 0 1.326806 0.837837 -1.137556 4 1 0 2.442145 0.917829 -1.064388 5 6 0 0.664716 2.236232 -1.163596 6 1 0 1.434082 3.050021 -1.114752 7 1 0 -0.817838 3.359652 -0.012001 8 1 0 1.231538 -0.985659 0.068028 9 6 0 0.520526 2.200543 1.302349 10 1 0 1.293541 3.007160 1.357337 11 1 0 -0.153831 2.312967 2.187548 12 6 0 1.182337 0.829367 1.320420 13 1 0 2.295125 0.935404 1.369839 14 1 0 0.853435 0.255542 2.221751 15 6 0 0.965884 0.230010 -2.472301 16 6 0 -0.016982 2.295832 -2.511818 17 8 0 0.197012 1.115956 -3.235827 18 8 0 1.213635 -0.847597 -2.991424 19 8 0 -0.686013 3.152402 -3.070121 20 6 0 -0.703948 0.015998 -0.002758 21 1 0 -1.223911 -0.942749 -0.084126 22 6 0 -1.276714 1.228403 -0.041501 23 1 0 -2.347815 1.432075 -0.120235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.572615 0.000000 3 C 1.533427 2.517471 0.000000 4 H 2.179061 3.289548 1.120595 0.000000 5 C 2.515545 1.533731 1.547433 2.215238 0.000000 6 H 3.292053 2.184688 2.214902 2.359019 1.120965 7 H 3.688977 1.116871 3.496558 4.206840 2.187741 8 H 1.117143 3.689134 2.188069 2.524124 3.495535 9 C 2.505414 1.537150 2.908641 3.307479 2.470415 10 H 3.274849 2.182468 3.306291 3.398433 2.710139 11 H 3.252909 2.176649 3.927418 4.388688 3.450518 12 C 1.536095 2.505857 2.462233 2.698565 2.901299 13 H 2.183568 3.262740 2.689644 2.438725 3.281566 14 H 2.173130 3.265817 3.442105 3.709627 3.926744 15 C 2.545046 3.518805 1.510386 2.152827 2.414195 16 C 3.514344 2.546133 2.412491 3.168793 1.511941 17 O 3.517304 3.521270 2.399276 3.129700 2.401646 18 O 3.206051 4.657836 2.508051 2.887808 3.626605 19 O 4.654143 3.207841 3.625391 4.336087 2.509716 20 C 1.499225 2.385167 2.467214 3.440677 2.854860 21 H 2.249795 3.436829 3.284259 4.226421 3.852024 22 C 2.388388 1.498059 2.851701 3.869453 2.458448 23 H 3.440039 2.250459 3.858873 4.909133 3.287950 6 7 8 9 10 6 H 0.000000 7 H 2.526475 0.000000 8 H 4.210310 4.805005 0.000000 9 C 2.720032 2.205055 3.490125 0.000000 10 H 2.476452 2.541114 4.196280 1.118574 0.000000 11 H 3.737633 2.524771 4.158431 1.118469 1.807219 12 C 3.305260 3.489754 2.205726 1.522644 2.180943 13 H 3.374343 4.180549 2.552726 2.180443 2.301195 14 H 4.390731 4.173523 2.514371 2.176961 2.917586 15 C 3.164588 4.362270 2.828727 4.281277 4.741946 16 C 2.150856 2.832344 4.356902 3.853033 4.146543 17 O 3.125685 4.056741 4.049998 4.677182 5.086864 18 O 4.331503 5.541190 3.062618 5.311125 5.811821 19 O 2.885958 3.067968 5.536112 4.634681 4.852021 20 C 3.874661 3.345605 2.180467 2.823983 3.845371 21 H 4.906051 4.322123 2.460534 3.853007 4.900732 22 C 3.437816 2.180288 3.347447 2.445621 3.424462 23 H 4.231969 2.463350 4.323500 3.292669 4.233626 11 12 13 14 15 11 H 0.000000 12 C 2.176769 0.000000 13 H 2.926382 1.118920 0.000000 14 H 2.291016 1.117966 1.807329 0.000000 15 C 5.225578 3.845883 4.126318 4.695468 0.000000 16 C 4.701389 4.274919 4.718459 5.227531 2.288058 17 O 5.564973 4.670373 5.064270 5.563844 1.399655 18 O 6.219395 4.626574 4.834183 5.340772 1.221517 19 O 5.350789 5.306984 5.789257 6.226203 3.409770 20 C 3.221201 2.443449 3.423999 2.726034 2.988776 21 H 4.111601 3.301996 4.245596 3.326911 3.445860 22 C 2.721361 2.839189 3.851722 3.256732 3.454682 23 H 3.303846 3.860145 4.901417 4.137285 4.237662 16 17 18 19 20 16 C 0.000000 17 O 1.400746 0.000000 18 O 3.409631 2.224588 0.000000 19 O 1.221891 2.225827 4.428865 0.000000 20 C 3.459038 3.531907 3.654455 4.387034 0.000000 21 H 4.223598 4.023743 3.795138 5.096643 1.093700 22 C 2.971329 3.519692 4.383339 3.636377 1.341450 23 H 3.449425 4.035219 5.111219 3.797754 2.172872 21 22 23 21 H 0.000000 22 C 2.172213 0.000000 23 H 2.627595 1.093132 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070264 1.286441 0.094104 2 6 0 -1.075274 -1.286155 0.085748 3 6 0 0.102652 0.775340 -0.751143 4 1 0 0.018043 1.184418 -1.790965 5 6 0 0.099790 -0.772085 -0.755255 6 1 0 0.024322 -1.174580 -1.798742 7 1 0 -1.066535 -2.402435 0.121017 8 1 0 -1.056686 2.402518 0.140975 9 6 0 -2.363206 -0.755981 -0.564619 10 1 0 -2.444669 -1.150318 -1.608204 11 1 0 -3.245140 -1.131116 0.011956 12 6 0 -2.353047 0.766611 -0.572105 13 1 0 -2.414536 1.150643 -1.621257 14 1 0 -3.237103 1.159761 -0.011991 15 6 0 1.455022 1.143744 -0.188436 16 6 0 1.451881 -1.144311 -0.190221 17 8 0 2.202955 -0.000878 0.110681 18 8 0 1.998466 2.213219 0.041772 19 8 0 1.994537 -2.215639 0.035161 20 6 0 -0.994185 0.664399 1.456069 21 1 0 -0.884748 1.304427 2.336165 22 6 0 -0.980518 -0.676972 1.451067 23 1 0 -0.897724 -1.323126 2.328887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3080214 0.8830052 0.6592830 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.3108268922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\CisEndo\OptFreq_Endo_Min_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.004526 -0.002285 -0.003067 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159770342756 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001758365 -0.002003394 0.002940949 2 6 0.000150949 0.003381274 0.001343826 3 6 0.001219586 0.000707569 -0.000717369 4 1 0.000703635 -0.000017352 -0.000282274 5 6 0.001849112 0.000836985 -0.001886142 6 1 0.000064228 0.000372155 0.000329222 7 1 -0.000254861 0.001196706 0.000229115 8 1 0.000708708 -0.000755821 0.000268496 9 6 0.000034269 0.002168844 -0.001262969 10 1 0.000141905 0.000577876 0.000026229 11 1 -0.000642165 0.000657312 0.000197016 12 6 0.001704829 -0.001329855 0.000240861 13 1 0.000376614 -0.000408022 0.000026927 14 1 0.000111127 -0.000838080 0.000799065 15 6 -0.002118743 -0.002521131 -0.001371918 16 6 -0.003203250 0.000409967 -0.001742148 17 8 0.001406249 0.001619008 0.001293842 18 8 -0.000578116 0.004192060 0.000979018 19 8 0.003333764 -0.004022455 0.001650774 20 6 -0.001404866 -0.004203951 -0.006982298 21 1 -0.000454751 -0.000387763 0.002733882 22 6 -0.004212799 0.000329619 0.000332113 23 1 -0.000693788 0.000038450 0.000853785 ------------------------------------------------------------------- Cartesian Forces: Max 0.006982298 RMS 0.001839223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005399450 RMS 0.001050748 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 10 9 DE= 1.26D-04 DEPred=-3.84D-04 R=-3.27D-01 Trust test=-3.27D-01 RLast= 3.51D-01 DXMaxT set to 5.87D-01 ITU= -1 0 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57023. Iteration 1 RMS(Cart)= 0.01390627 RMS(Int)= 0.00026998 Iteration 2 RMS(Cart)= 0.00022062 RMS(Int)= 0.00012815 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89776 0.00235 0.00101 0.00000 0.00099 2.89875 R2 2.11109 0.00098 0.00017 0.00000 0.00017 2.11127 R3 2.90280 0.00114 0.00135 0.00000 0.00134 2.90414 R4 2.83312 0.00389 -0.00015 0.00000 -0.00033 2.83279 R5 2.89833 0.00182 0.00316 0.00000 0.00321 2.90154 R6 2.11058 0.00117 0.00068 0.00000 0.00068 2.11126 R7 2.90479 0.00022 0.00136 0.00000 0.00141 2.90620 R8 2.83092 0.00461 0.00176 0.00000 0.00184 2.83277 R9 2.11762 0.00068 0.00048 0.00000 0.00048 2.11809 R10 2.92422 0.00114 0.00244 0.00000 0.00251 2.92673 R11 2.85422 -0.00005 0.00088 0.00000 0.00087 2.85508 R12 2.11832 0.00033 0.00024 0.00000 0.00024 2.11855 R13 2.85716 -0.00062 0.00021 0.00000 0.00023 2.85738 R14 2.11380 0.00052 0.00076 0.00000 0.00076 2.11456 R15 2.11360 0.00061 0.00052 0.00000 0.00052 2.11412 R16 2.87738 0.00400 0.00114 0.00000 0.00119 2.87857 R17 2.11445 0.00034 -0.00069 0.00000 -0.00069 2.11377 R18 2.11265 0.00104 0.00039 0.00000 0.00039 2.11304 R19 2.64497 -0.00189 -0.00138 0.00000 -0.00140 2.64357 R20 2.30833 -0.00423 -0.00169 0.00000 -0.00169 2.30665 R21 2.64703 -0.00277 -0.00206 0.00000 -0.00206 2.64497 R22 2.30904 -0.00540 -0.00168 0.00000 -0.00168 2.30736 R23 2.06679 0.00035 0.00025 0.00000 0.00025 2.06704 R24 2.53497 0.00425 0.00272 0.00000 0.00261 2.53758 R25 2.06572 0.00063 0.00061 0.00000 0.00061 2.06633 A1 1.92497 0.00072 -0.00077 0.00000 -0.00076 1.92421 A2 1.86179 -0.00137 0.00111 0.00000 0.00116 1.86295 A3 1.90037 -0.00012 -0.00324 0.00000 -0.00331 1.89706 A4 1.94597 0.00002 0.00125 0.00000 0.00125 1.94722 A5 1.95604 -0.00037 0.00055 0.00000 0.00062 1.95666 A6 1.87126 0.00107 0.00106 0.00000 0.00101 1.87227 A7 1.92444 0.00053 0.00272 0.00000 0.00274 1.92718 A8 1.86955 -0.00132 -0.00512 0.00000 -0.00516 1.86438 A9 1.89124 0.00024 0.00207 0.00000 0.00209 1.89334 A10 1.94404 0.00004 -0.00051 0.00000 -0.00052 1.94353 A11 1.95752 -0.00012 -0.00010 0.00000 -0.00014 1.95738 A12 1.87376 0.00058 0.00072 0.00000 0.00076 1.87452 A13 1.90928 -0.00023 0.00061 0.00000 0.00059 1.90986 A14 1.91066 0.00068 0.00042 0.00000 0.00043 1.91109 A15 1.98037 0.00027 -0.00127 0.00000 -0.00125 1.97912 A16 1.94169 -0.00009 0.00040 0.00000 0.00042 1.94211 A17 1.90103 0.00025 0.00071 0.00000 0.00072 1.90175 A18 1.81992 -0.00091 -0.00092 0.00000 -0.00096 1.81897 A19 1.91254 0.00046 0.00022 0.00000 0.00027 1.91281 A20 1.91613 -0.00039 -0.00342 0.00000 -0.00341 1.91272 A21 1.97981 0.00017 0.00330 0.00000 0.00325 1.98307 A22 1.94084 0.00006 -0.00048 0.00000 -0.00050 1.94034 A23 1.81681 -0.00058 0.00003 0.00000 0.00005 1.81686 A24 1.89620 0.00029 0.00054 0.00000 0.00055 1.89675 A25 1.91151 -0.00031 -0.00211 0.00000 -0.00212 1.90939 A26 1.90380 -0.00056 0.00280 0.00000 0.00275 1.90655 A27 1.91919 0.00064 -0.00032 0.00000 -0.00020 1.91898 A28 1.88103 -0.00001 -0.00043 0.00000 -0.00041 1.88062 A29 1.92668 0.00010 -0.00028 0.00000 -0.00032 1.92636 A30 1.92110 0.00012 0.00035 0.00000 0.00033 1.92144 A31 1.91967 -0.00020 0.00161 0.00000 0.00167 1.92133 A32 1.91389 -0.00012 0.00051 0.00000 0.00047 1.91436 A33 1.90083 -0.00008 -0.00114 0.00000 -0.00114 1.89968 A34 1.92564 0.00021 -0.00039 0.00000 -0.00038 1.92526 A35 1.92188 0.00041 0.00004 0.00000 0.00000 1.92188 A36 1.88138 -0.00021 -0.00068 0.00000 -0.00067 1.88071 A37 1.93758 0.00039 -0.00069 0.00000 -0.00061 1.93697 A38 2.32145 0.00055 0.00041 0.00000 0.00052 2.32197 A39 2.02415 -0.00094 -0.00054 0.00000 -0.00042 2.02373 A40 1.93780 0.00066 -0.00094 0.00000 -0.00089 1.93691 A41 2.32122 0.00054 0.00116 0.00000 0.00116 2.32237 A42 2.02413 -0.00120 -0.00043 0.00000 -0.00043 2.02370 A43 1.91254 0.00044 0.00204 0.00000 0.00204 1.91458 A44 2.08667 0.00038 -0.00031 0.00000 0.00074 2.08741 A45 1.99546 -0.00041 -0.00002 0.00000 0.00043 1.99589 A46 2.19832 0.00014 0.00049 0.00000 0.00153 2.19985 A47 1.99257 -0.00039 0.00090 0.00000 0.00075 1.99332 A48 2.09012 0.00029 -0.00082 0.00000 -0.00074 2.08938 A49 2.20043 0.00011 -0.00019 0.00000 -0.00011 2.20032 D1 -1.05025 0.00035 -0.00480 0.00000 -0.00480 -1.05505 D2 3.10114 0.00018 -0.00595 0.00000 -0.00598 3.09517 D3 1.07631 0.00070 -0.00430 0.00000 -0.00431 1.07201 D4 1.06573 -0.00005 -0.00304 0.00000 -0.00302 1.06271 D5 -1.06606 -0.00023 -0.00419 0.00000 -0.00419 -1.07026 D6 -3.09089 0.00029 -0.00255 0.00000 -0.00253 -3.09342 D7 3.07988 0.00043 -0.00283 0.00000 -0.00288 3.07699 D8 0.94808 0.00025 -0.00398 0.00000 -0.00406 0.94403 D9 -1.07675 0.00077 -0.00234 0.00000 -0.00239 -1.07914 D10 1.08095 -0.00026 -0.01569 0.00000 -0.01570 1.06526 D11 -1.03967 -0.00031 -0.01657 0.00000 -0.01660 -1.05627 D12 -3.09457 0.00007 -0.01537 0.00000 -0.01539 -3.10997 D13 -3.09967 -0.00024 -0.01520 0.00000 -0.01517 -3.11485 D14 1.06288 -0.00029 -0.01608 0.00000 -0.01608 1.04681 D15 -0.99202 0.00008 -0.01488 0.00000 -0.01487 -1.00688 D16 -0.95268 0.00003 -0.01301 0.00000 -0.01293 -0.96561 D17 -3.07331 -0.00002 -0.01389 0.00000 -0.01384 -3.08714 D18 1.15498 0.00036 -0.01269 0.00000 -0.01263 1.14235 D19 2.08167 0.00162 0.06394 0.00000 0.06395 2.14562 D20 -0.98523 0.00002 -0.01891 0.00000 -0.01890 -1.00413 D21 -0.05273 0.00104 0.06680 0.00000 0.06680 0.01408 D22 -3.11963 -0.00056 -0.01605 0.00000 -0.01605 -3.13568 D23 -2.19349 0.00051 0.06415 0.00000 0.06417 -2.12933 D24 1.02279 -0.00109 -0.01869 0.00000 -0.01869 1.00411 D25 -3.10592 -0.00027 -0.00613 0.00000 -0.00614 -3.11206 D26 1.04089 -0.00039 -0.00346 0.00000 -0.00348 1.03741 D27 -1.08407 -0.00060 -0.00393 0.00000 -0.00393 -1.08800 D28 1.05914 0.00019 -0.00391 0.00000 -0.00391 1.05524 D29 -1.07723 0.00007 -0.00125 0.00000 -0.00125 -1.07848 D30 3.08100 -0.00014 -0.00172 0.00000 -0.00170 3.07930 D31 -0.95740 0.00007 -0.00313 0.00000 -0.00317 -0.96057 D32 -3.09377 -0.00005 -0.00047 0.00000 -0.00051 -3.09429 D33 1.06445 -0.00025 -0.00094 0.00000 -0.00096 1.06349 D34 1.06558 0.00011 -0.01827 0.00000 -0.01827 1.04730 D35 3.12041 -0.00042 -0.01838 0.00000 -0.01840 3.10201 D36 -1.05450 -0.00022 -0.01638 0.00000 -0.01638 -1.07088 D37 -1.04014 0.00027 -0.01806 0.00000 -0.01804 -1.05818 D38 1.01470 -0.00025 -0.01816 0.00000 -0.01816 0.99654 D39 3.12297 -0.00006 -0.01616 0.00000 -0.01615 3.10683 D40 3.09373 0.00002 -0.01808 0.00000 -0.01805 3.07568 D41 -1.13462 -0.00051 -0.01819 0.00000 -0.01817 -1.15279 D42 0.97366 -0.00031 -0.01619 0.00000 -0.01616 0.95750 D43 1.01856 -0.00099 -0.01957 0.00000 -0.01959 0.99897 D44 -2.11147 -0.00110 -0.01294 0.00000 -0.01295 -2.12441 D45 -3.13624 -0.00023 -0.01478 0.00000 -0.01478 3.13216 D46 0.01692 -0.00035 -0.00814 0.00000 -0.00814 0.00878 D47 -0.99524 0.00013 -0.01499 0.00000 -0.01500 -1.01024 D48 2.15792 0.00002 -0.00836 0.00000 -0.00836 2.14956 D49 0.00096 0.00003 0.01063 0.00000 0.01059 0.01154 D50 2.12254 -0.00011 0.00617 0.00000 0.00616 2.12869 D51 -2.12202 -0.00007 0.00660 0.00000 0.00659 -2.11543 D52 -2.11131 -0.00008 0.00932 0.00000 0.00929 -2.10202 D53 0.01027 -0.00023 0.00487 0.00000 0.00486 0.01512 D54 2.04890 -0.00018 0.00530 0.00000 0.00529 2.05419 D55 2.12539 0.00018 0.00882 0.00000 0.00879 2.13418 D56 -2.03621 0.00004 0.00436 0.00000 0.00435 -2.03186 D57 0.00242 0.00008 0.00479 0.00000 0.00478 0.00720 D58 2.08440 0.00053 0.00354 0.00000 0.00355 2.08795 D59 -1.06151 -0.00023 -0.02911 0.00000 -0.02910 -1.09061 D60 -2.06763 0.00060 0.00398 0.00000 0.00398 -2.06366 D61 1.06964 -0.00015 -0.02867 0.00000 -0.02867 1.04097 D62 0.00675 0.00013 0.00429 0.00000 0.00430 0.01104 D63 -3.13917 -0.00062 -0.02836 0.00000 -0.02835 3.11567 D64 -2.08862 -0.00055 -0.01465 0.00000 -0.01469 -2.10330 D65 1.06356 0.00012 -0.00211 0.00000 -0.00214 1.06142 D66 -0.01094 -0.00027 -0.01261 0.00000 -0.01261 -0.02355 D67 3.14124 0.00039 -0.00007 0.00000 -0.00006 3.14117 D68 2.05852 -0.00037 -0.01289 0.00000 -0.01291 2.04562 D69 -1.07248 0.00029 -0.00036 0.00000 -0.00036 -1.07284 D70 -0.01678 0.00013 0.02401 0.00000 0.02404 0.00726 D71 2.09681 -0.00002 0.02545 0.00000 0.02547 2.12228 D72 -2.11172 0.00010 0.02439 0.00000 0.02440 -2.08732 D73 -2.12777 0.00004 0.02703 0.00000 0.02703 -2.10074 D74 -0.01417 -0.00011 0.02846 0.00000 0.02846 0.01429 D75 2.06048 0.00001 0.02740 0.00000 0.02739 2.08787 D76 2.08105 -0.00008 0.02750 0.00000 0.02753 2.10858 D77 -2.08854 -0.00023 0.02894 0.00000 0.02896 -2.05959 D78 -0.01389 -0.00011 0.02788 0.00000 0.02789 0.01400 D79 -0.01403 -0.00032 -0.01259 0.00000 -0.01258 -0.02661 D80 3.13108 0.00029 0.01393 0.00000 0.01395 -3.13815 D81 0.01573 0.00038 0.01596 0.00000 0.01594 0.03167 D82 -3.13448 -0.00015 0.00579 0.00000 0.00576 -3.12872 D83 -0.02286 0.00082 0.02814 0.00000 0.02813 0.00527 D84 3.10631 0.00095 0.02101 0.00000 0.02099 3.12730 D85 -3.08418 -0.00090 -0.06093 0.00000 -0.06092 3.13809 D86 0.04499 -0.00078 -0.06807 0.00000 -0.06806 -0.02307 Item Value Threshold Converged? Maximum Force 0.005399 0.000450 NO RMS Force 0.001051 0.000300 NO Maximum Displacement 0.072739 0.001800 NO RMS Displacement 0.013901 0.001200 NO Predicted change in Energy=-1.649318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790602 0.039758 0.054948 2 6 0 -0.308985 2.368719 0.017874 3 6 0 1.327715 0.840320 -1.138208 4 1 0 2.442596 0.924498 -1.059136 5 6 0 0.659297 2.237128 -1.166464 6 1 0 1.425745 3.053856 -1.117915 7 1 0 -0.822165 3.360812 -0.006579 8 1 0 1.228689 -0.987992 0.059699 9 6 0 0.527774 2.202406 1.297443 10 1 0 1.312153 2.999562 1.334835 11 1 0 -0.133875 2.332786 2.190085 12 6 0 1.172526 0.822518 1.321121 13 1 0 2.285387 0.915024 1.385573 14 1 0 0.825348 0.251167 2.217411 15 6 0 0.974875 0.232936 -2.475832 16 6 0 -0.022119 2.292149 -2.515158 17 8 0 0.211098 1.119332 -3.242588 18 8 0 1.249389 -0.831872 -3.005694 19 8 0 -0.694130 3.143732 -3.075565 20 6 0 -0.706451 0.014593 -0.018171 21 1 0 -1.229981 -0.945421 -0.045634 22 6 0 -1.280617 1.228382 -0.033784 23 1 0 -2.353016 1.432512 -0.096554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.575757 0.000000 3 C 1.533953 2.520182 0.000000 4 H 2.180145 3.288909 1.120847 0.000000 5 C 2.517444 1.535430 1.548759 2.216907 0.000000 6 H 3.296028 2.183739 2.215799 2.360426 1.121090 7 H 3.692453 1.117229 3.500779 4.207395 2.191513 8 H 1.117234 3.692384 2.188038 2.526456 3.497011 9 C 2.507972 1.537896 2.903030 3.294399 2.467660 10 H 3.266583 2.181843 3.283063 3.363761 2.695185 11 H 3.266718 2.179554 3.929534 4.379374 3.450319 12 C 1.536806 2.506803 2.464284 2.699833 2.907336 13 H 2.184269 3.273315 2.700404 2.449776 3.302275 14 H 2.173050 3.257100 3.443785 3.715458 3.927115 15 C 2.544823 3.525399 1.510844 2.153948 2.414709 16 C 3.512724 2.550374 2.413681 3.172584 1.512061 17 O 3.517819 3.530165 2.398561 3.128099 2.400133 18 O 3.215238 4.670575 2.507960 2.880567 3.626256 19 O 4.651796 3.212219 3.625869 4.339360 2.509654 20 C 1.499049 2.387716 2.464577 3.439191 2.850177 21 H 2.250211 3.440318 3.305208 4.244008 3.867073 22 C 2.389697 1.499035 2.858976 3.873759 2.462479 23 H 3.441664 2.251142 3.870855 4.917575 3.296384 6 7 8 9 10 6 H 0.000000 7 H 2.526339 0.000000 8 H 4.214515 4.808586 0.000000 9 C 2.713904 2.205610 3.493127 0.000000 10 H 2.455979 2.546607 4.187305 1.118975 0.000000 11 H 3.727630 2.521095 4.174050 1.118744 1.807496 12 C 3.315401 3.490633 2.207326 1.523272 2.181559 13 H 3.403092 4.192475 2.548729 2.180441 2.301099 14 H 4.397720 4.162971 2.520699 2.177665 2.927387 15 C 3.163039 4.371518 2.825598 4.279757 4.721139 16 C 2.151463 2.841669 4.353589 3.853098 4.135597 17 O 3.119612 4.069842 4.047394 4.678164 5.069554 18 O 4.323620 5.555594 3.069436 5.314561 5.789992 19 O 2.886926 3.079317 5.531570 4.637063 4.847431 20 C 3.872056 3.348240 2.180828 2.835609 3.849081 21 H 4.919033 4.325678 2.461293 3.847386 4.891935 22 C 3.439781 2.181325 3.349279 2.447687 3.425296 23 H 4.236858 2.463726 4.325722 3.291644 4.235326 11 12 13 14 15 11 H 0.000000 12 C 2.177772 0.000000 13 H 2.917211 1.118558 0.000000 14 H 2.292159 1.118173 1.806758 0.000000 15 C 5.235407 3.847535 4.134384 4.695660 0.000000 16 C 4.706746 4.278321 4.736745 5.223124 2.288210 17 O 5.577223 4.673315 5.075853 5.562607 1.398916 18 O 6.238958 4.632951 4.838198 5.351038 1.220625 19 O 5.357107 5.310677 5.809166 6.220237 3.408518 20 C 3.252423 2.444790 3.425254 2.720331 2.985738 21 H 4.116616 3.281107 4.226986 3.282921 3.486513 22 C 2.735018 2.831678 3.850864 3.233871 3.470123 23 H 3.311163 3.848550 4.896864 4.105120 4.263192 16 17 18 19 20 16 C 0.000000 17 O 1.399659 0.000000 18 O 3.408352 2.222917 0.000000 19 O 1.221003 2.223855 4.425785 0.000000 20 C 3.448264 3.529761 3.669756 4.374852 0.000000 21 H 4.247275 4.069451 3.862916 5.117499 1.093830 22 C 2.978697 3.540272 4.413368 3.642110 1.342830 23 H 3.467234 4.070663 5.154401 3.815061 2.174354 21 22 23 21 H 0.000000 22 C 2.174425 0.000000 23 H 2.630279 1.093457 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064787 1.289262 0.106246 2 6 0 -1.084274 -1.286214 0.073580 3 6 0 0.106274 0.779384 -0.743255 4 1 0 0.022324 1.194193 -1.781129 5 6 0 0.100628 -0.769322 -0.754897 6 1 0 0.029410 -1.166138 -1.800989 7 1 0 -1.083806 -2.403136 0.099793 8 1 0 -1.044465 2.404875 0.162885 9 6 0 -2.361264 -0.742091 -0.588499 10 1 0 -2.420874 -1.113704 -1.642281 11 1 0 -3.255294 -1.129835 -0.038995 12 6 0 -2.351412 0.780936 -0.563060 13 1 0 -2.420954 1.187059 -1.602964 14 1 0 -3.232009 1.161653 0.011322 15 6 0 1.459793 1.141321 -0.177888 16 6 0 1.449169 -1.146855 -0.184602 17 8 0 2.205631 -0.006655 0.109939 18 8 0 2.015901 2.206877 0.034852 19 8 0 1.989384 -2.218827 0.038764 20 6 0 -0.987343 0.654026 1.461836 21 1 0 -0.934160 1.286537 2.352660 22 6 0 -1.001203 -0.688637 1.445843 23 1 0 -0.940994 -1.343524 2.319426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3078873 0.8807438 0.6581091 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1240993150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\CisEndo\OptFreq_Endo_Min_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001931 -0.000989 -0.001296 Ang= 0.29 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002596 0.001297 0.001771 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160060183943 A.U. after 8 cycles NFock= 7 Conv=0.40D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001822739 -0.000935573 0.000803833 2 6 0.000695307 0.002061752 0.000736021 3 6 0.000113657 0.000760879 -0.000129498 4 1 0.000397472 -0.000014758 -0.000417809 5 6 0.000903352 0.000338779 -0.000668270 6 1 0.000057255 0.000281563 0.000045710 7 1 0.000003294 0.000824626 0.000004579 8 1 0.000666612 -0.000621357 0.000440534 9 6 -0.000287866 0.001623494 -0.001331838 10 1 0.000008736 0.000413443 0.000128550 11 1 -0.000564128 0.000548706 -0.000149222 12 6 0.001171724 -0.001317374 -0.000084809 13 1 0.000541644 -0.000397086 -0.000110936 14 1 0.000071941 -0.000754511 0.000711315 15 6 0.000688130 0.000193402 -0.001226192 16 6 -0.001157369 0.000132656 -0.000498027 17 8 -0.000099596 0.000653351 0.000642511 18 8 -0.001134453 0.001898628 0.000772235 19 8 0.001953928 -0.002560407 0.001023604 20 6 -0.002639830 -0.002464772 0.000345088 21 1 -0.000216489 -0.000006467 -0.000090507 22 6 -0.002617836 -0.000586766 -0.001809303 23 1 -0.000378224 -0.000072205 0.000862432 ------------------------------------------------------------------- Cartesian Forces: Max 0.002639830 RMS 0.001008431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003574866 RMS 0.000703867 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 10 9 11 ITU= 0 -1 0 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00454 0.00497 0.00546 0.00665 Eigenvalues --- 0.00844 0.01964 0.02181 0.02719 0.02895 Eigenvalues --- 0.03268 0.03714 0.04183 0.04416 0.04706 Eigenvalues --- 0.04795 0.04970 0.04991 0.05022 0.05483 Eigenvalues --- 0.05544 0.06327 0.07337 0.07846 0.07944 Eigenvalues --- 0.07999 0.08220 0.08872 0.09631 0.10431 Eigenvalues --- 0.12374 0.15374 0.16038 0.16227 0.18624 Eigenvalues --- 0.21289 0.21943 0.24290 0.24921 0.24994 Eigenvalues --- 0.26193 0.26629 0.27195 0.28086 0.28186 Eigenvalues --- 0.29320 0.29412 0.35485 0.36028 0.36914 Eigenvalues --- 0.37056 0.37195 0.37219 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37545 0.38121 0.40522 Eigenvalues --- 0.62478 0.80259 0.95831 RFO step: Lambda=-2.44836317D-04 EMin= 2.30147284D-03 Quartic linear search produced a step of -0.00016. Iteration 1 RMS(Cart)= 0.01008040 RMS(Int)= 0.00009507 Iteration 2 RMS(Cart)= 0.00008387 RMS(Int)= 0.00005111 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89875 0.00177 0.00000 0.00382 0.00380 2.90255 R2 2.11127 0.00083 0.00000 0.00117 0.00117 2.11243 R3 2.90414 0.00027 0.00000 -0.00036 -0.00038 2.90376 R4 2.83279 0.00357 0.00000 0.00822 0.00819 2.84098 R5 2.90154 0.00048 0.00000 -0.00130 -0.00129 2.90025 R6 2.11126 0.00073 0.00000 0.00071 0.00071 2.11197 R7 2.90620 -0.00039 0.00000 -0.00258 -0.00258 2.90362 R8 2.83277 0.00341 0.00000 0.00688 0.00695 2.83972 R9 2.11809 0.00036 0.00000 0.00030 0.00031 2.11840 R10 2.92673 0.00018 0.00000 -0.00118 -0.00120 2.92553 R11 2.85508 -0.00023 0.00000 -0.00038 -0.00038 2.85470 R12 2.11855 0.00025 0.00000 0.00012 0.00012 2.11867 R13 2.85738 -0.00088 0.00000 -0.00194 -0.00195 2.85544 R14 2.11456 0.00030 0.00000 0.00005 0.00005 2.11460 R15 2.11412 0.00028 0.00000 0.00000 0.00000 2.11412 R16 2.87857 0.00312 0.00000 0.00603 0.00601 2.88458 R17 2.11377 0.00050 0.00000 0.00098 0.00098 2.11475 R18 2.11304 0.00093 0.00000 0.00140 0.00140 2.11444 R19 2.64357 -0.00121 0.00000 -0.00116 -0.00116 2.64241 R20 2.30665 -0.00225 0.00000 -0.00080 -0.00080 2.30585 R21 2.64497 -0.00185 0.00000 -0.00196 -0.00195 2.64302 R22 2.30736 -0.00333 0.00000 -0.00171 -0.00171 2.30565 R23 2.06704 0.00011 0.00000 -0.00040 -0.00040 2.06664 R24 2.53758 0.00198 0.00000 0.00110 0.00114 2.53872 R25 2.06633 0.00031 0.00000 -0.00017 -0.00017 2.06616 A1 1.92421 0.00054 0.00000 0.00181 0.00180 1.92600 A2 1.86295 -0.00094 0.00000 -0.00359 -0.00358 1.85936 A3 1.89706 0.00011 0.00000 0.00145 0.00143 1.89848 A4 1.94722 -0.00010 0.00000 -0.00349 -0.00350 1.94372 A5 1.95666 -0.00020 0.00000 0.00225 0.00226 1.95892 A6 1.87227 0.00056 0.00000 0.00139 0.00139 1.87366 A7 1.92718 0.00013 0.00000 -0.00105 -0.00106 1.92612 A8 1.86438 -0.00092 0.00000 -0.00229 -0.00231 1.86207 A9 1.89334 0.00039 0.00000 0.00135 0.00138 1.89471 A10 1.94353 0.00011 0.00000 -0.00164 -0.00165 1.94188 A11 1.95738 -0.00009 0.00000 0.00229 0.00226 1.95964 A12 1.87452 0.00035 0.00000 0.00126 0.00128 1.87580 A13 1.90986 -0.00009 0.00000 0.00096 0.00096 1.91082 A14 1.91109 0.00041 0.00000 0.00172 0.00168 1.91277 A15 1.97912 0.00024 0.00000 0.00093 0.00096 1.98007 A16 1.94211 0.00001 0.00000 -0.00013 -0.00012 1.94199 A17 1.90175 0.00006 0.00000 -0.00203 -0.00204 1.89971 A18 1.81897 -0.00066 0.00000 -0.00157 -0.00157 1.81739 A19 1.91281 0.00045 0.00000 0.00002 0.00000 1.91282 A20 1.91272 -0.00016 0.00000 0.00203 0.00204 1.91476 A21 1.98307 -0.00019 0.00000 -0.00411 -0.00412 1.97895 A22 1.94034 0.00003 0.00000 0.00167 0.00166 1.94200 A23 1.81686 -0.00034 0.00000 -0.00024 -0.00022 1.81664 A24 1.89675 0.00020 0.00000 0.00056 0.00056 1.89731 A25 1.90939 -0.00025 0.00000 0.00041 0.00041 1.90980 A26 1.90655 -0.00056 0.00000 -0.00589 -0.00590 1.90065 A27 1.91898 0.00052 0.00000 0.00214 0.00212 1.92111 A28 1.88062 -0.00001 0.00000 -0.00111 -0.00112 1.87950 A29 1.92636 0.00002 0.00000 0.00203 0.00202 1.92838 A30 1.92144 0.00027 0.00000 0.00226 0.00228 1.92371 A31 1.92133 -0.00044 0.00000 -0.00239 -0.00243 1.91890 A32 1.91436 -0.00004 0.00000 -0.00239 -0.00238 1.91198 A33 1.89968 -0.00007 0.00000 0.00059 0.00061 1.90030 A34 1.92526 0.00027 0.00000 0.00192 0.00193 1.92719 A35 1.92188 0.00048 0.00000 0.00317 0.00318 1.92506 A36 1.88071 -0.00020 0.00000 -0.00089 -0.00090 1.87981 A37 1.93697 0.00049 0.00000 0.00225 0.00223 1.93920 A38 2.32197 0.00031 0.00000 -0.00015 -0.00019 2.32178 A39 2.02373 -0.00080 0.00000 -0.00167 -0.00171 2.02202 A40 1.93691 0.00074 0.00000 0.00230 0.00227 1.93918 A41 2.32237 0.00024 0.00000 -0.00056 -0.00060 2.32178 A42 2.02370 -0.00099 0.00000 -0.00202 -0.00205 2.02165 A43 1.91458 -0.00023 0.00000 -0.00279 -0.00277 1.91181 A44 2.08741 0.00041 0.00000 0.00207 0.00204 2.08945 A45 1.99589 -0.00044 0.00000 -0.00130 -0.00124 1.99465 A46 2.19985 0.00002 0.00000 -0.00080 -0.00083 2.19902 A47 1.99332 -0.00017 0.00000 0.00015 -0.00003 1.99329 A48 2.08938 0.00022 0.00000 0.00167 0.00126 2.09064 A49 2.20032 -0.00005 0.00000 -0.00101 -0.00142 2.19889 D1 -1.05505 0.00037 0.00000 0.01093 0.01092 -1.04413 D2 3.09517 0.00015 0.00000 0.00938 0.00937 3.10454 D3 1.07201 0.00055 0.00000 0.00965 0.00965 1.08166 D4 1.06271 -0.00002 0.00000 0.00553 0.00552 1.06823 D5 -1.07026 -0.00024 0.00000 0.00398 0.00397 -1.06629 D6 -3.09342 0.00017 0.00000 0.00425 0.00425 -3.08917 D7 3.07699 0.00020 0.00000 0.00601 0.00599 3.08298 D8 0.94403 -0.00002 0.00000 0.00445 0.00444 0.94846 D9 -1.07914 0.00038 0.00000 0.00473 0.00472 -1.07442 D10 1.06526 -0.00019 0.00000 0.00698 0.00696 1.07222 D11 -1.05627 -0.00022 0.00000 0.00768 0.00767 -1.04861 D12 -3.10997 0.00008 0.00000 0.00978 0.00976 -3.10021 D13 -3.11485 -0.00019 0.00000 0.00487 0.00487 -3.10998 D14 1.04681 -0.00022 0.00000 0.00557 0.00557 1.05238 D15 -1.00688 0.00009 0.00000 0.00767 0.00766 -0.99922 D16 -0.96561 -0.00012 0.00000 0.00641 0.00641 -0.95920 D17 -3.08714 -0.00015 0.00000 0.00711 0.00712 -3.08002 D18 1.14235 0.00015 0.00000 0.00920 0.00921 1.15156 D19 2.14562 0.00060 0.00001 0.01606 0.01607 2.16169 D20 -1.00413 0.00072 0.00000 0.01291 0.01290 -0.99123 D21 0.01408 -0.00002 0.00001 0.01131 0.01132 0.02539 D22 -3.13568 0.00010 0.00000 0.00816 0.00815 -3.12753 D23 -2.12933 -0.00015 0.00001 0.01331 0.01331 -2.11601 D24 1.00411 -0.00003 0.00000 0.01016 0.01015 1.01425 D25 -3.11206 -0.00010 0.00000 0.00284 0.00283 -3.10923 D26 1.03741 -0.00033 0.00000 -0.00056 -0.00056 1.03685 D27 -1.08800 -0.00034 0.00000 0.00006 0.00006 -1.08794 D28 1.05524 0.00026 0.00000 0.00686 0.00686 1.06210 D29 -1.07848 0.00003 0.00000 0.00347 0.00347 -1.07500 D30 3.07930 0.00002 0.00000 0.00408 0.00409 3.08339 D31 -0.96057 0.00013 0.00000 0.00591 0.00588 -0.95469 D32 -3.09429 -0.00010 0.00000 0.00251 0.00249 -3.09179 D33 1.06349 -0.00011 0.00000 0.00313 0.00311 1.06660 D34 1.04730 -0.00001 0.00000 0.00943 0.00942 1.05672 D35 3.10201 -0.00050 0.00000 0.00490 0.00490 3.10691 D36 -1.07088 -0.00020 0.00000 0.00530 0.00530 -1.06558 D37 -1.05818 0.00034 0.00000 0.01313 0.01313 -1.04505 D38 0.99654 -0.00014 0.00000 0.00860 0.00860 1.00514 D39 3.10683 0.00016 0.00000 0.00900 0.00901 3.11583 D40 3.07568 0.00016 0.00000 0.01047 0.01049 3.08617 D41 -1.15279 -0.00033 0.00000 0.00594 0.00597 -1.14682 D42 0.95750 -0.00003 0.00000 0.00634 0.00637 0.96387 D43 0.99897 -0.00035 0.00000 0.00951 0.00952 1.00850 D44 -2.12441 -0.00063 0.00000 -0.03577 -0.03579 -2.16020 D45 3.13216 0.00003 0.00000 0.01061 0.01062 -3.14040 D46 0.00878 -0.00025 0.00000 -0.03467 -0.03469 -0.02591 D47 -1.01024 0.00034 0.00000 0.01086 0.01087 -0.99937 D48 2.14956 0.00006 0.00000 -0.03442 -0.03444 2.11512 D49 0.01154 -0.00012 0.00000 -0.01017 -0.01019 0.00136 D50 2.12869 0.00001 0.00000 -0.00652 -0.00653 2.12216 D51 -2.11543 0.00007 0.00000 -0.00519 -0.00521 -2.12064 D52 -2.10202 -0.00029 0.00000 -0.01243 -0.01244 -2.11447 D53 0.01512 -0.00016 0.00000 -0.00879 -0.00879 0.00634 D54 2.05419 -0.00010 0.00000 -0.00746 -0.00746 2.04672 D55 2.13418 0.00001 0.00000 -0.00908 -0.00909 2.12509 D56 -2.03186 0.00014 0.00000 -0.00543 -0.00544 -2.03730 D57 0.00720 0.00019 0.00000 -0.00411 -0.00411 0.00309 D58 2.08795 -0.00003 0.00000 0.00667 0.00665 2.09461 D59 -1.09061 0.00028 0.00000 0.02188 0.02187 -1.06874 D60 -2.06366 0.00007 0.00000 0.00706 0.00705 -2.05661 D61 1.04097 0.00038 0.00000 0.02227 0.02226 1.06323 D62 0.01104 -0.00024 0.00000 0.00510 0.00511 0.01615 D63 3.11567 0.00007 0.00000 0.02031 0.02032 3.13599 D64 -2.10330 -0.00034 0.00000 0.00433 0.00434 -2.09897 D65 1.06142 -0.00009 0.00000 0.02035 0.02035 1.08178 D66 -0.02355 -0.00011 0.00000 0.00202 0.00202 -0.02153 D67 3.14117 0.00014 0.00000 0.01804 0.01804 -3.12397 D68 2.04562 -0.00016 0.00000 0.00409 0.00409 2.04970 D69 -1.07284 0.00009 0.00000 0.02011 0.02010 -1.05274 D70 0.00726 0.00000 0.00000 -0.01183 -0.01181 -0.00455 D71 2.12228 -0.00016 0.00000 -0.01512 -0.01512 2.10716 D72 -2.08732 0.00006 0.00000 -0.01305 -0.01304 -2.10036 D73 -2.10074 -0.00003 0.00000 -0.01503 -0.01502 -2.11575 D74 0.01429 -0.00019 0.00000 -0.01833 -0.01833 -0.00404 D75 2.08787 0.00003 0.00000 -0.01625 -0.01624 2.07163 D76 2.10858 -0.00019 0.00000 -0.01633 -0.01632 2.09225 D77 -2.05959 -0.00035 0.00000 -0.01963 -0.01963 -2.07922 D78 0.01400 -0.00013 0.00000 -0.01756 -0.01755 -0.00355 D79 -0.02661 0.00019 0.00000 -0.00397 -0.00398 -0.03059 D80 -3.13815 -0.00009 0.00000 -0.01636 -0.01636 3.12867 D81 0.03167 -0.00004 0.00000 0.00110 0.00110 0.03277 D82 -3.12872 -0.00023 0.00000 -0.01191 -0.01190 -3.14062 D83 0.00527 -0.00002 0.00000 -0.01601 -0.01599 -0.01072 D84 3.12730 0.00029 0.00000 0.03268 0.03265 -3.12324 D85 3.13809 0.00011 -0.00001 -0.01938 -0.01937 3.11872 D86 -0.02307 0.00042 -0.00001 0.02931 0.02927 0.00620 Item Value Threshold Converged? Maximum Force 0.003575 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.050230 0.001800 NO RMS Displacement 0.010072 0.001200 NO Predicted change in Energy=-1.243152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792424 0.037258 0.055980 2 6 0 -0.311118 2.366661 0.012577 3 6 0 1.328276 0.839615 -1.139122 4 1 0 2.443906 0.920531 -1.065082 5 6 0 0.664336 2.237893 -1.165282 6 1 0 1.431699 3.053527 -1.111584 7 1 0 -0.823013 3.359807 -0.013308 8 1 0 1.235041 -0.989194 0.064964 9 6 0 0.520325 2.201600 1.294132 10 1 0 1.296416 3.006398 1.340437 11 1 0 -0.151230 2.325614 2.180258 12 6 0 1.177169 0.823916 1.318634 13 1 0 2.290500 0.923092 1.373292 14 1 0 0.842053 0.250090 2.218851 15 6 0 0.970510 0.236430 -2.477109 16 6 0 -0.013288 2.298047 -2.514513 17 8 0 0.214195 1.127249 -3.245015 18 8 0 1.225126 -0.835207 -3.002141 19 8 0 -0.667550 3.158793 -3.079925 20 6 0 -0.709038 0.008812 -0.014456 21 1 0 -1.233141 -0.950977 -0.025711 22 6 0 -1.283842 1.222689 -0.044723 23 1 0 -2.357905 1.424261 -0.079450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.577946 0.000000 3 C 1.535963 2.519105 0.000000 4 H 2.182738 3.292840 1.121008 0.000000 5 C 2.520056 1.534745 1.548123 2.216383 0.000000 6 H 3.296931 2.184704 2.216497 2.361440 1.121154 7 H 3.695101 1.117607 3.499552 4.210588 2.190420 8 H 1.117852 3.695282 2.191588 2.526936 3.500472 9 C 2.508274 1.536530 2.903190 3.302604 2.463894 10 H 3.274085 2.180972 3.293049 3.384390 2.696062 11 H 3.261842 2.173957 3.926247 4.386482 3.444631 12 C 1.536605 2.510148 2.462446 2.701122 2.903819 13 H 2.182716 3.271674 2.691666 2.443196 3.288992 14 H 2.173885 3.267617 3.443826 3.714787 3.928779 15 C 2.547141 3.518379 1.510642 2.152374 2.412569 16 C 3.516784 2.545505 2.412160 3.167997 1.511032 17 O 3.524059 3.524769 2.399728 3.125132 2.400301 18 O 3.209444 4.658383 2.507292 2.884483 3.623877 19 O 4.659335 3.212177 3.623345 4.330193 2.507555 20 C 1.503381 2.391343 2.470983 3.446172 2.859958 21 H 2.255259 3.443590 3.317644 4.254822 3.881744 22 C 2.392962 1.502714 2.857904 3.876666 2.466108 23 H 3.444807 2.255200 3.879774 4.927739 3.312849 6 7 8 9 10 6 H 0.000000 7 H 2.526607 0.000000 8 H 4.215036 4.812018 0.000000 9 C 2.709954 2.203496 3.493256 0.000000 10 H 2.456202 2.539587 4.194681 1.119000 0.000000 11 H 3.724479 2.516462 4.169432 1.118742 1.806777 12 C 3.307855 3.493643 2.205086 1.526453 2.185845 13 H 3.383917 4.189773 2.546086 2.185033 2.308559 14 H 4.393033 4.174364 2.515849 2.183348 2.928359 15 C 3.164393 4.363774 2.834479 4.276309 4.727853 16 C 2.151034 2.835316 4.360961 3.847053 4.132520 17 O 3.121600 4.062517 4.059238 4.674591 5.072353 18 O 4.328872 5.543116 3.070984 5.308192 5.798361 19 O 2.879634 3.077127 5.542200 4.632455 4.839420 20 C 3.880300 3.352933 2.186725 2.834088 3.852674 21 H 4.931180 4.330268 2.470142 3.841272 4.891404 22 C 3.444462 2.186464 3.353987 2.450677 3.428997 23 H 4.252165 2.471155 4.330691 3.282558 4.227682 11 12 13 14 15 11 H 0.000000 12 C 2.182232 0.000000 13 H 2.929216 1.119075 0.000000 14 H 2.301282 1.118915 1.807181 0.000000 15 C 5.226285 3.846494 4.127889 4.697737 0.000000 16 C 4.696878 4.275893 4.723660 5.227855 2.284627 17 O 5.568052 4.673994 5.067690 5.569331 1.398302 18 O 6.224340 4.628616 4.834362 5.346342 1.220203 19 O 5.350729 5.310552 5.794787 6.230288 3.403943 20 C 3.239674 2.449347 3.429137 2.729791 2.989541 21 H 4.095471 3.281326 4.229112 3.284365 3.503622 22 C 2.729432 2.841538 3.857000 3.254097 3.459958 23 H 3.284530 3.848611 4.895845 4.111034 4.270604 16 17 18 19 20 16 C 0.000000 17 O 1.398624 0.000000 18 O 3.404223 2.220857 0.000000 19 O 1.220096 2.220789 4.420443 0.000000 20 C 3.460484 3.541154 3.657816 4.395589 0.000000 21 H 4.270636 4.096062 3.862073 5.151537 1.093620 22 C 2.978349 3.534840 4.390465 3.652501 1.343434 23 H 3.491456 4.089587 5.146400 3.856002 2.174048 21 22 23 21 H 0.000000 22 C 2.174341 0.000000 23 H 2.628639 1.093366 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074522 1.288091 0.090592 2 6 0 -1.072912 -1.289854 0.088105 3 6 0 0.103413 0.773898 -0.750394 4 1 0 0.024726 1.180554 -1.792075 5 6 0 0.104490 -0.774225 -0.750521 6 1 0 0.032962 -1.180872 -1.792878 7 1 0 -1.064732 -2.406843 0.124360 8 1 0 -1.064971 2.405171 0.131016 9 6 0 -2.353359 -0.763371 -0.578376 10 1 0 -2.417311 -1.156607 -1.624051 11 1 0 -3.239837 -1.149079 -0.015376 12 6 0 -2.353155 0.763080 -0.580689 13 1 0 -2.412809 1.151943 -1.628332 14 1 0 -3.241221 1.152192 -0.022208 15 6 0 1.453757 1.143549 -0.182972 16 6 0 1.454192 -1.141074 -0.178732 17 8 0 2.206467 0.002118 0.109962 18 8 0 1.998616 2.212148 0.040904 19 8 0 2.004743 -2.208289 0.037091 20 6 0 -0.999376 0.668605 1.458344 21 1 0 -0.968184 1.310483 2.343231 22 6 0 -0.990889 -0.674802 1.456728 23 1 0 -0.957064 -1.318130 2.340149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3072578 0.8807152 0.6587583 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0907255972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\CisEndo\OptFreq_Endo_Min_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003358 0.000597 -0.002713 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160136956373 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411768 -0.000244812 -0.000301069 2 6 -0.000475781 0.000208101 -0.000588710 3 6 0.000008905 -0.000151347 0.000412753 4 1 0.000272062 -0.000062248 -0.000136463 5 6 0.000102117 -0.000096177 -0.000299984 6 1 0.000003502 0.000183056 0.000104544 7 1 -0.000282799 0.000347300 -0.000047227 8 1 0.000060328 -0.000175177 -0.000015766 9 6 0.000135485 -0.000217648 -0.000060975 10 1 0.000191450 0.000029023 0.000074027 11 1 -0.000189691 0.000134139 0.000321352 12 6 -0.000216025 0.000279867 -0.000127970 13 1 0.000078758 -0.000051873 0.000020881 14 1 0.000020415 -0.000046304 0.000263930 15 6 -0.000355325 -0.001111333 -0.000433563 16 6 0.000520435 0.000868960 -0.001194551 17 8 0.000019311 0.000173169 0.000708376 18 8 -0.000119622 0.000909510 0.000130050 19 8 -0.000030030 -0.000805076 0.000352659 20 6 0.000775231 -0.000619470 -0.000247693 21 1 0.000117317 -0.000090609 -0.000384043 22 6 -0.000084387 0.000345828 0.002083201 23 1 -0.000139886 0.000193121 -0.000633758 ------------------------------------------------------------------- Cartesian Forces: Max 0.002083201 RMS 0.000457102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000879692 RMS 0.000198787 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 10 9 11 12 DE= -7.68D-05 DEPred=-1.24D-04 R= 6.18D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 9.8696D-01 3.7466D-01 Trust test= 6.18D-01 RLast= 1.25D-01 DXMaxT set to 5.87D-01 ITU= 1 0 -1 0 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00455 0.00499 0.00634 0.00784 Eigenvalues --- 0.01150 0.01961 0.02210 0.02732 0.02946 Eigenvalues --- 0.03234 0.03779 0.04183 0.04463 0.04717 Eigenvalues --- 0.04795 0.04964 0.04982 0.05031 0.05477 Eigenvalues --- 0.05545 0.06367 0.07297 0.07847 0.07930 Eigenvalues --- 0.08011 0.08221 0.08857 0.09573 0.10466 Eigenvalues --- 0.12372 0.15434 0.16055 0.16234 0.18629 Eigenvalues --- 0.21324 0.22052 0.24330 0.24895 0.25010 Eigenvalues --- 0.26313 0.26657 0.27429 0.28100 0.28201 Eigenvalues --- 0.29408 0.29696 0.35038 0.35925 0.36904 Eigenvalues --- 0.37042 0.37178 0.37211 0.37230 0.37230 Eigenvalues --- 0.37231 0.37297 0.37508 0.37637 0.39669 Eigenvalues --- 0.60640 0.80305 0.92520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.81603729D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72931 0.27069 Iteration 1 RMS(Cart)= 0.00528006 RMS(Int)= 0.00004427 Iteration 2 RMS(Cart)= 0.00004036 RMS(Int)= 0.00001691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90255 -0.00001 -0.00103 0.00128 0.00024 2.90279 R2 2.11243 0.00018 -0.00032 0.00172 0.00140 2.11383 R3 2.90376 0.00032 0.00010 0.00160 0.00170 2.90546 R4 2.84098 -0.00047 -0.00222 0.00290 0.00068 2.84166 R5 2.90025 0.00055 0.00035 0.00141 0.00176 2.90200 R6 2.11197 0.00044 -0.00019 0.00183 0.00164 2.11361 R7 2.90362 0.00038 0.00070 -0.00101 -0.00032 2.90330 R8 2.83972 -0.00002 -0.00188 0.00439 0.00253 2.84224 R9 2.11840 0.00026 -0.00008 0.00114 0.00106 2.11945 R10 2.92553 0.00044 0.00033 0.00108 0.00139 2.92692 R11 2.85470 0.00021 0.00010 0.00012 0.00021 2.85491 R12 2.11867 0.00014 -0.00003 0.00097 0.00094 2.11961 R13 2.85544 0.00023 0.00053 -0.00094 -0.00041 2.85503 R14 2.11460 0.00016 -0.00001 0.00079 0.00078 2.11538 R15 2.11412 0.00038 0.00000 0.00128 0.00128 2.11540 R16 2.88458 0.00021 -0.00163 0.00400 0.00236 2.88694 R17 2.11475 0.00007 -0.00026 0.00154 0.00127 2.11602 R18 2.11444 0.00023 -0.00038 0.00173 0.00135 2.11579 R19 2.64241 -0.00030 0.00031 -0.00200 -0.00169 2.64072 R20 2.30585 -0.00088 0.00022 -0.00172 -0.00151 2.30434 R21 2.64302 -0.00047 0.00053 -0.00308 -0.00255 2.64047 R22 2.30565 -0.00072 0.00046 -0.00214 -0.00168 2.30397 R23 2.06664 0.00003 0.00011 0.00040 0.00051 2.06715 R24 2.53872 0.00082 -0.00031 0.00225 0.00196 2.54069 R25 2.06616 0.00019 0.00005 0.00069 0.00073 2.06690 A1 1.92600 -0.00007 -0.00049 0.00176 0.00128 1.92728 A2 1.85936 -0.00006 0.00097 -0.00150 -0.00051 1.85885 A3 1.89848 0.00011 -0.00039 -0.00208 -0.00247 1.89601 A4 1.94372 0.00015 0.00095 -0.00150 -0.00056 1.94316 A5 1.95892 -0.00005 -0.00061 0.00112 0.00051 1.95943 A6 1.87366 -0.00009 -0.00038 0.00203 0.00165 1.87531 A7 1.92612 0.00001 0.00029 -0.00110 -0.00081 1.92531 A8 1.86207 -0.00005 0.00063 -0.00166 -0.00103 1.86104 A9 1.89471 0.00009 -0.00037 0.00339 0.00302 1.89773 A10 1.94188 0.00013 0.00045 0.00075 0.00120 1.94308 A11 1.95964 0.00005 -0.00061 0.00205 0.00144 1.96108 A12 1.87580 -0.00023 -0.00035 -0.00360 -0.00393 1.87186 A13 1.91082 -0.00001 -0.00026 0.00192 0.00165 1.91248 A14 1.91277 0.00016 -0.00045 0.00035 -0.00010 1.91267 A15 1.98007 -0.00008 -0.00026 -0.00092 -0.00118 1.97890 A16 1.94199 0.00001 0.00003 0.00125 0.00128 1.94328 A17 1.89971 0.00003 0.00055 -0.00117 -0.00061 1.89910 A18 1.81739 -0.00012 0.00043 -0.00156 -0.00114 1.81625 A19 1.91282 -0.00011 0.00000 0.00136 0.00135 1.91417 A20 1.91476 -0.00007 -0.00055 0.00014 -0.00041 1.91435 A21 1.97895 0.00015 0.00111 -0.00164 -0.00053 1.97842 A22 1.94200 0.00013 -0.00045 0.00126 0.00081 1.94281 A23 1.81664 -0.00006 0.00006 -0.00024 -0.00017 1.81647 A24 1.89731 -0.00004 -0.00015 -0.00086 -0.00101 1.89630 A25 1.90980 0.00007 -0.00011 0.00219 0.00208 1.91188 A26 1.90065 0.00001 0.00160 -0.00377 -0.00217 1.89848 A27 1.92111 -0.00001 -0.00058 -0.00045 -0.00102 1.92009 A28 1.87950 -0.00003 0.00030 -0.00073 -0.00043 1.87907 A29 1.92838 -0.00008 -0.00055 0.00058 0.00004 1.92841 A30 1.92371 0.00003 -0.00062 0.00212 0.00150 1.92521 A31 1.91890 0.00012 0.00066 0.00132 0.00198 1.92088 A32 1.91198 -0.00007 0.00064 -0.00318 -0.00254 1.90944 A33 1.90030 0.00004 -0.00017 0.00147 0.00130 1.90160 A34 1.92719 -0.00004 -0.00052 0.00019 -0.00032 1.92687 A35 1.92506 -0.00004 -0.00086 0.00141 0.00054 1.92560 A36 1.87981 -0.00002 0.00024 -0.00127 -0.00103 1.87878 A37 1.93920 -0.00013 -0.00060 0.00097 0.00036 1.93956 A38 2.32178 0.00030 0.00005 0.00137 0.00141 2.32320 A39 2.02202 -0.00017 0.00046 -0.00245 -0.00199 2.02004 A40 1.93918 -0.00013 -0.00062 0.00093 0.00028 1.93946 A41 2.32178 0.00031 0.00016 0.00169 0.00177 2.32355 A42 2.02165 -0.00017 0.00056 -0.00203 -0.00155 2.02009 A43 1.91181 0.00044 0.00075 0.00000 0.00077 1.91257 A44 2.08945 -0.00016 -0.00055 0.00042 -0.00016 2.08929 A45 1.99465 0.00005 0.00034 -0.00070 -0.00037 1.99428 A46 2.19902 0.00011 0.00022 0.00039 0.00059 2.19962 A47 1.99329 0.00000 0.00001 0.00129 0.00124 1.99453 A48 2.09064 -0.00016 -0.00034 -0.00083 -0.00128 2.08937 A49 2.19889 0.00017 0.00039 0.00009 0.00037 2.19927 D1 -1.04413 0.00002 -0.00296 0.01013 0.00717 -1.03695 D2 3.10454 -0.00008 -0.00254 0.00712 0.00458 3.10912 D3 1.08166 0.00001 -0.00261 0.00940 0.00678 1.08844 D4 1.06823 0.00013 -0.00149 0.00840 0.00691 1.07514 D5 -1.06629 0.00002 -0.00107 0.00539 0.00431 -1.06198 D6 -3.08917 0.00011 -0.00115 0.00767 0.00652 -3.08265 D7 3.08298 0.00005 -0.00162 0.00898 0.00735 3.09034 D8 0.94846 -0.00006 -0.00120 0.00596 0.00476 0.95322 D9 -1.07442 0.00003 -0.00128 0.00824 0.00696 -1.06745 D10 1.07222 -0.00003 -0.00188 0.00269 0.00081 1.07303 D11 -1.04861 -0.00001 -0.00208 0.00366 0.00159 -1.04702 D12 -3.10021 0.00003 -0.00264 0.00616 0.00352 -3.09668 D13 -3.10998 -0.00006 -0.00132 0.00304 0.00172 -3.10825 D14 1.05238 -0.00005 -0.00151 0.00401 0.00250 1.05488 D15 -0.99922 -0.00001 -0.00207 0.00651 0.00444 -0.99478 D16 -0.95920 -0.00008 -0.00174 0.00485 0.00312 -0.95608 D17 -3.08002 -0.00007 -0.00193 0.00582 0.00390 -3.07613 D18 1.15156 -0.00003 -0.00249 0.00832 0.00583 1.15740 D19 2.16169 -0.00017 -0.00435 -0.01571 -0.02006 2.14163 D20 -0.99123 -0.00013 -0.00349 -0.00632 -0.00981 -1.00104 D21 0.02539 -0.00014 -0.00306 -0.01723 -0.02029 0.00511 D22 -3.12753 -0.00009 -0.00221 -0.00784 -0.01004 -3.13756 D23 -2.11601 -0.00024 -0.00360 -0.01745 -0.02104 -2.13706 D24 1.01425 -0.00019 -0.00275 -0.00806 -0.01079 1.00346 D25 -3.10923 0.00005 -0.00077 0.00448 0.00372 -3.10551 D26 1.03685 0.00000 0.00015 0.00195 0.00210 1.03895 D27 -1.08794 -0.00001 -0.00002 0.00408 0.00407 -1.08388 D28 1.06210 -0.00008 -0.00186 0.00522 0.00337 1.06547 D29 -1.07500 -0.00013 -0.00094 0.00268 0.00175 -1.07326 D30 3.08339 -0.00014 -0.00111 0.00482 0.00372 3.08710 D31 -0.95469 0.00018 -0.00159 0.00859 0.00700 -0.94769 D32 -3.09179 0.00012 -0.00067 0.00606 0.00538 -3.08641 D33 1.06660 0.00012 -0.00084 0.00819 0.00735 1.07394 D34 1.05672 -0.00003 -0.00255 0.00521 0.00266 1.05938 D35 3.10691 -0.00001 -0.00133 0.00341 0.00208 3.10899 D36 -1.06558 0.00003 -0.00144 0.00337 0.00192 -1.06365 D37 -1.04505 -0.00008 -0.00355 0.00716 0.00361 -1.04144 D38 1.00514 -0.00006 -0.00233 0.00536 0.00303 1.00817 D39 3.11583 -0.00002 -0.00244 0.00531 0.00287 3.11871 D40 3.08617 -0.00006 -0.00284 0.00655 0.00371 3.08989 D41 -1.14682 -0.00005 -0.00162 0.00475 0.00313 -1.14369 D42 0.96387 -0.00001 -0.00172 0.00470 0.00298 0.96685 D43 1.00850 -0.00038 -0.00258 -0.00981 -0.01239 0.99610 D44 -2.16020 0.00014 0.00969 0.01092 0.02061 -2.13960 D45 -3.14040 -0.00027 -0.00288 -0.00749 -0.01037 3.13242 D46 -0.02591 0.00024 0.00939 0.01324 0.02263 -0.00328 D47 -0.99937 -0.00024 -0.00294 -0.00771 -0.01067 -1.01003 D48 2.11512 0.00027 0.00932 0.01302 0.02233 2.13745 D49 0.00136 0.00007 0.00276 -0.00706 -0.00431 -0.00295 D50 2.12216 0.00000 0.00177 -0.00515 -0.00338 2.11877 D51 -2.12064 -0.00002 0.00141 -0.00569 -0.00428 -2.12492 D52 -2.11447 -0.00003 0.00337 -0.01052 -0.00716 -2.12162 D53 0.00634 -0.00010 0.00238 -0.00861 -0.00623 0.00010 D54 2.04672 -0.00012 0.00202 -0.00915 -0.00713 2.03959 D55 2.12509 -0.00001 0.00246 -0.00887 -0.00641 2.11868 D56 -2.03730 -0.00007 0.00147 -0.00695 -0.00548 -2.04278 D57 0.00309 -0.00009 0.00111 -0.00749 -0.00638 -0.00329 D58 2.09461 0.00012 -0.00180 0.00430 0.00250 2.09711 D59 -1.06874 -0.00004 -0.00592 -0.00215 -0.00808 -1.07682 D60 -2.05661 0.00008 -0.00191 0.00529 0.00338 -2.05322 D61 1.06323 -0.00008 -0.00603 -0.00117 -0.00720 1.05603 D62 0.01615 0.00004 -0.00138 0.00536 0.00398 0.02013 D63 3.13599 -0.00011 -0.00550 -0.00110 -0.00660 3.12939 D64 -2.09897 0.00021 -0.00117 0.00705 0.00588 -2.09308 D65 1.08178 -0.00017 -0.00551 -0.01267 -0.01819 1.06359 D66 -0.02153 0.00012 -0.00055 0.00768 0.00713 -0.01440 D67 -3.12397 -0.00026 -0.00488 -0.01205 -0.01694 -3.14092 D68 2.04970 0.00022 -0.00111 0.00860 0.00750 2.05720 D69 -1.05274 -0.00016 -0.00544 -0.01112 -0.01657 -1.06931 D70 -0.00455 0.00004 0.00320 -0.00545 -0.00225 -0.00680 D71 2.10716 0.00001 0.00409 -0.00844 -0.00434 2.10282 D72 -2.10036 -0.00007 0.00353 -0.00901 -0.00547 -2.10583 D73 -2.11575 0.00000 0.00406 -0.00827 -0.00420 -2.11995 D74 -0.00404 -0.00003 0.00496 -0.01125 -0.00629 -0.01033 D75 2.07163 -0.00011 0.00440 -0.01182 -0.00743 2.06420 D76 2.09225 0.00007 0.00442 -0.00906 -0.00464 2.08761 D77 -2.07922 0.00003 0.00531 -0.01205 -0.00673 -2.08595 D78 -0.00355 -0.00004 0.00475 -0.01262 -0.00787 -0.01142 D79 -0.03059 0.00003 0.00108 -0.00069 0.00038 -0.03021 D80 3.12867 0.00014 0.00443 0.00451 0.00891 3.13759 D81 0.03277 -0.00009 -0.00030 -0.00458 -0.00488 0.02789 D82 -3.14062 0.00023 0.00322 0.01151 0.01470 -3.12592 D83 -0.01072 0.00030 0.00433 0.00863 0.01297 0.00225 D84 -3.12324 -0.00025 -0.00884 -0.01359 -0.02244 3.13751 D85 3.11872 0.00035 0.00524 0.01871 0.02397 -3.14050 D86 0.00620 -0.00020 -0.00792 -0.00351 -0.01143 -0.00523 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.036673 0.001800 NO RMS Displacement 0.005281 0.001200 NO Predicted change in Energy=-5.060468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793868 0.035922 0.058297 2 6 0 -0.310976 2.367882 0.013255 3 6 0 1.328647 0.836840 -1.138417 4 1 0 2.445448 0.914192 -1.069961 5 6 0 0.667113 2.237095 -1.163407 6 1 0 1.435693 3.052163 -1.108207 7 1 0 -0.822918 3.361886 -0.016055 8 1 0 1.237590 -0.990826 0.070497 9 6 0 0.519424 2.204559 1.295506 10 1 0 1.294795 3.010451 1.344677 11 1 0 -0.155474 2.328141 2.180006 12 6 0 1.178229 0.826424 1.319762 13 1 0 2.292279 0.927180 1.370572 14 1 0 0.847745 0.253157 2.222928 15 6 0 0.963095 0.234223 -2.474680 16 6 0 -0.008156 2.300413 -2.513433 17 8 0 0.210218 1.127768 -3.241166 18 8 0 1.216387 -0.834666 -3.004083 19 8 0 -0.672284 3.155551 -3.073917 20 6 0 -0.707781 0.006866 -0.015478 21 1 0 -1.230597 -0.953539 -0.045118 22 6 0 -1.283478 1.221651 -0.037341 23 1 0 -2.357014 1.423573 -0.092531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.580842 0.000000 3 C 1.536093 2.521667 0.000000 4 H 2.184500 3.299158 1.121567 0.000000 5 C 2.520673 1.535675 1.548860 2.218396 0.000000 6 H 3.297027 2.185583 2.218114 2.364739 1.121650 7 H 3.698859 1.118475 3.502112 4.217124 2.191293 8 H 1.118593 3.698953 2.193199 2.527579 3.502490 9 C 2.511771 1.536362 2.906799 3.312107 2.463560 10 H 3.279257 2.182677 3.300225 3.398350 2.698620 11 H 3.264532 2.172688 3.929189 4.396173 3.444322 12 C 1.537504 2.510137 2.462798 2.706348 2.901269 13 H 2.182119 3.270301 2.689195 2.445369 3.283001 14 H 2.176172 3.270682 3.445373 3.719239 3.928856 15 C 2.546357 3.516473 1.510753 2.152432 2.412165 16 C 3.519226 2.545663 2.412418 3.166290 1.510816 17 O 3.524093 3.521474 2.399391 3.123459 2.399259 18 O 3.211638 4.657626 2.507438 2.882694 3.622914 19 O 4.657516 3.206493 3.623025 4.331257 2.507508 20 C 1.503740 2.394301 2.469187 3.446451 2.860419 21 H 2.255700 3.446875 3.309152 4.248767 3.877115 22 C 2.393839 1.504050 2.860707 3.881459 2.470619 23 H 3.446213 2.255922 3.875853 4.927320 3.309674 6 7 8 9 10 6 H 0.000000 7 H 2.527855 0.000000 8 H 4.215964 4.816563 0.000000 9 C 2.708472 2.204877 3.496698 0.000000 10 H 2.457282 2.541615 4.199645 1.119410 0.000000 11 H 3.724026 2.517299 4.172074 1.119420 1.807374 12 C 3.303822 3.495364 2.206033 1.527701 2.187278 13 H 3.375447 4.189866 2.545841 2.186400 2.309905 14 H 4.390511 4.179517 2.516432 2.185378 2.928114 15 C 3.167236 4.360843 2.837961 4.277076 4.733387 16 C 2.150462 2.833276 4.365871 3.846498 4.133624 17 O 3.123236 4.057092 4.063378 4.672952 5.074520 18 O 4.330114 5.540589 3.078616 5.311225 5.805410 19 O 2.884142 3.068515 5.543231 4.627788 4.838846 20 C 3.881028 3.356995 2.187978 2.838057 3.857700 21 H 4.927972 4.334736 2.471175 3.851419 4.901260 22 C 3.448395 2.189332 3.355960 2.448070 3.428888 23 H 4.250710 2.473127 4.333253 3.287930 4.233138 11 12 13 14 15 11 H 0.000000 12 C 2.184935 0.000000 13 H 2.934173 1.119750 0.000000 14 H 2.305179 1.119627 1.807622 0.000000 15 C 5.225112 3.846397 4.127092 4.699063 0.000000 16 C 4.695832 4.274755 4.718396 5.230386 2.283413 17 O 5.564507 4.672249 5.063925 5.570252 1.397407 18 O 6.225764 4.632095 4.837277 5.351719 1.219405 19 O 5.343727 5.306001 5.788589 6.228239 3.401134 20 C 3.242455 2.451851 3.430520 2.736929 2.981811 21 H 4.108100 3.291444 4.236972 3.304490 3.482217 22 C 2.722746 2.838650 3.854215 3.254061 3.458718 23 H 3.290813 3.853454 4.899286 4.123313 4.255857 16 17 18 19 20 16 C 0.000000 17 O 1.397276 0.000000 18 O 3.401318 2.218047 0.000000 19 O 1.219209 2.217812 4.415177 0.000000 20 C 3.462602 3.536129 3.652719 4.389708 0.000000 21 H 4.263232 4.077071 3.841527 5.135169 1.093889 22 C 2.986838 3.536161 4.390822 3.651620 1.344473 23 H 3.485218 4.073338 5.132833 3.837542 2.175539 21 22 23 21 H 0.000000 22 C 2.175846 0.000000 23 H 2.630918 1.093754 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073382 1.291758 0.089012 2 6 0 -1.073616 -1.289084 0.090505 3 6 0 0.103813 0.775534 -0.752001 4 1 0 0.029218 1.184336 -1.793745 5 6 0 0.101610 -0.773325 -0.752782 6 1 0 0.025942 -1.180400 -1.795213 7 1 0 -1.063442 -2.406881 0.128075 8 1 0 -1.065477 2.409682 0.126887 9 6 0 -2.355435 -0.763910 -0.573982 10 1 0 -2.424907 -1.159895 -1.618706 11 1 0 -3.239638 -1.148649 -0.005421 12 6 0 -2.352957 0.763776 -0.580199 13 1 0 -2.410400 1.149939 -1.629683 14 1 0 -3.242353 1.156447 -0.024907 15 6 0 1.454087 1.140433 -0.181051 16 6 0 1.452693 -1.142972 -0.186652 17 8 0 2.204378 -0.002523 0.107844 18 8 0 2.005135 2.205516 0.040066 19 8 0 1.997491 -2.209654 0.041061 20 6 0 -0.992945 0.674663 1.457938 21 1 0 -0.940724 1.318625 2.340648 22 6 0 -0.994667 -0.669809 1.458874 23 1 0 -0.939462 -1.312292 2.342315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3076936 0.8809817 0.6591651 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1171624657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\CisEndo\OptFreq_Endo_Min_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000556 -0.000502 0.000892 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160144602593 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000645412 0.000347823 0.000401725 2 6 -0.000468871 -0.000700729 0.000144867 3 6 -0.000304182 0.000008509 0.000612673 4 1 -0.000209184 -0.000014072 -0.000053135 5 6 0.000510470 0.000104625 -0.000057495 6 1 -0.000142480 -0.000172806 0.000313116 7 1 -0.000088527 -0.000336196 -0.000023386 8 1 -0.000167482 0.000362054 -0.000066209 9 6 0.000409534 -0.000725070 0.000172617 10 1 -0.000025575 -0.000271393 -0.000020031 11 1 0.000239911 -0.000087343 0.000119005 12 6 -0.000225530 0.000408175 -0.000169412 13 1 -0.000339434 0.000034229 0.000073670 14 1 0.000005266 0.000266172 -0.000279560 15 6 0.000772788 0.000070965 0.000018244 16 6 -0.000830861 -0.000522451 0.000901634 17 8 0.000036182 -0.000138155 -0.000515409 18 8 0.000132249 -0.001165863 -0.000266527 19 8 -0.000483322 0.001433959 -0.000740388 20 6 0.000592633 0.000875752 -0.000030298 21 1 0.000133884 0.000183108 0.000206839 22 6 0.000973502 -0.000013337 -0.001159309 23 1 0.000124441 0.000052041 0.000416769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433959 RMS 0.000461496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001609402 RMS 0.000300721 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 10 9 11 12 13 DE= -7.65D-06 DEPred=-5.06D-05 R= 1.51D-01 Trust test= 1.51D-01 RLast= 8.82D-02 DXMaxT set to 5.87D-01 ITU= 0 1 0 -1 0 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00242 0.00460 0.00493 0.00630 0.00779 Eigenvalues --- 0.01506 0.02012 0.02214 0.02723 0.03026 Eigenvalues --- 0.03158 0.03847 0.04238 0.04461 0.04721 Eigenvalues --- 0.04821 0.04956 0.04981 0.05035 0.05482 Eigenvalues --- 0.05536 0.06378 0.07345 0.07860 0.07904 Eigenvalues --- 0.08041 0.08265 0.08989 0.09682 0.10491 Eigenvalues --- 0.12427 0.15472 0.16056 0.16242 0.18640 Eigenvalues --- 0.21322 0.22159 0.24342 0.24981 0.25172 Eigenvalues --- 0.26332 0.26795 0.27467 0.28085 0.28207 Eigenvalues --- 0.29387 0.29736 0.35839 0.36104 0.36876 Eigenvalues --- 0.37088 0.37181 0.37211 0.37230 0.37230 Eigenvalues --- 0.37232 0.37300 0.37570 0.38977 0.42659 Eigenvalues --- 0.62263 0.80350 0.98782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-2.15507543D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47713 0.39148 0.13139 Iteration 1 RMS(Cart)= 0.00400499 RMS(Int)= 0.00001465 Iteration 2 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000906 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90279 -0.00040 -0.00063 0.00001 -0.00061 2.90218 R2 2.11383 -0.00040 -0.00089 0.00015 -0.00073 2.11310 R3 2.90546 -0.00048 -0.00084 -0.00011 -0.00095 2.90451 R4 2.84166 -0.00100 -0.00143 -0.00068 -0.00211 2.83955 R5 2.90200 -0.00033 -0.00075 0.00079 0.00004 2.90205 R6 2.11361 -0.00026 -0.00095 0.00051 -0.00044 2.11317 R7 2.90330 0.00020 0.00050 0.00041 0.00091 2.90421 R8 2.84224 -0.00116 -0.00223 -0.00006 -0.00231 2.83994 R9 2.11945 -0.00021 -0.00059 0.00022 -0.00038 2.11908 R10 2.92692 -0.00008 -0.00057 0.00060 0.00004 2.92696 R11 2.85491 0.00044 -0.00006 0.00089 0.00083 2.85574 R12 2.11961 -0.00021 -0.00051 0.00010 -0.00040 2.11921 R13 2.85503 0.00050 0.00047 0.00041 0.00088 2.85591 R14 2.11538 -0.00021 -0.00041 0.00020 -0.00021 2.11517 R15 2.11540 -0.00006 -0.00067 0.00045 -0.00022 2.11517 R16 2.88694 -0.00128 -0.00202 -0.00035 -0.00237 2.88457 R17 2.11602 -0.00033 -0.00080 -0.00005 -0.00085 2.11517 R18 2.11579 -0.00036 -0.00089 0.00042 -0.00047 2.11532 R19 2.64072 0.00082 0.00104 0.00020 0.00123 2.64195 R20 2.30434 0.00117 0.00089 -0.00017 0.00073 2.30507 R21 2.64047 0.00096 0.00159 -0.00003 0.00155 2.64202 R22 2.30397 0.00161 0.00110 -0.00004 0.00107 2.30504 R23 2.06715 -0.00023 -0.00021 -0.00018 -0.00039 2.06676 R24 2.54069 -0.00085 -0.00118 0.00031 -0.00088 2.53981 R25 2.06690 -0.00013 -0.00036 0.00023 -0.00013 2.06677 A1 1.92728 -0.00011 -0.00090 0.00014 -0.00076 1.92652 A2 1.85885 0.00027 0.00074 0.00024 0.00098 1.85982 A3 1.89601 -0.00013 0.00111 -0.00096 0.00015 1.89616 A4 1.94316 -0.00012 0.00075 -0.00040 0.00036 1.94352 A5 1.95943 0.00011 -0.00057 0.00054 -0.00003 1.95940 A6 1.87531 -0.00001 -0.00105 0.00041 -0.00064 1.87467 A7 1.92531 -0.00002 0.00056 0.00043 0.00100 1.92631 A8 1.86104 0.00012 0.00084 -0.00139 -0.00055 1.86049 A9 1.89773 -0.00013 -0.00176 0.00057 -0.00118 1.89655 A10 1.94308 0.00002 -0.00041 0.00080 0.00039 1.94347 A11 1.96108 -0.00003 -0.00105 -0.00037 -0.00141 1.95967 A12 1.87186 0.00004 0.00189 -0.00012 0.00177 1.87363 A13 1.91248 0.00008 -0.00099 0.00075 -0.00024 1.91224 A14 1.91267 -0.00023 -0.00017 0.00047 0.00031 1.91297 A15 1.97890 0.00003 0.00049 -0.00024 0.00025 1.97914 A16 1.94328 0.00001 -0.00066 0.00040 -0.00025 1.94303 A17 1.89910 -0.00017 0.00059 -0.00122 -0.00063 1.89846 A18 1.81625 0.00029 0.00080 -0.00022 0.00059 1.81684 A19 1.91417 -0.00013 -0.00071 -0.00035 -0.00105 1.91312 A20 1.91435 -0.00001 -0.00005 -0.00121 -0.00126 1.91308 A21 1.97842 -0.00016 0.00082 -0.00034 0.00048 1.97890 A22 1.94281 -0.00004 -0.00064 0.00057 -0.00007 1.94274 A23 1.81647 0.00026 0.00012 0.00036 0.00047 1.81694 A24 1.89630 0.00009 0.00046 0.00109 0.00154 1.89784 A25 1.91188 0.00010 -0.00114 0.00065 -0.00049 1.91139 A26 1.89848 0.00018 0.00191 0.00026 0.00217 1.90065 A27 1.92009 -0.00007 0.00025 0.00011 0.00036 1.92045 A28 1.87907 -0.00001 0.00037 -0.00062 -0.00025 1.87882 A29 1.92841 -0.00002 -0.00028 -0.00093 -0.00122 1.92720 A30 1.92521 -0.00016 -0.00108 0.00054 -0.00054 1.92467 A31 1.92088 0.00011 -0.00072 0.00044 -0.00028 1.92060 A32 1.90944 0.00000 0.00164 -0.00048 0.00116 1.91061 A33 1.90160 0.00004 -0.00076 0.00054 -0.00022 1.90137 A34 1.92687 0.00001 -0.00008 0.00017 0.00009 1.92695 A35 1.92560 -0.00018 -0.00070 -0.00004 -0.00074 1.92486 A36 1.87878 0.00003 0.00066 -0.00066 0.00000 1.87878 A37 1.93956 -0.00032 -0.00048 -0.00041 -0.00090 1.93866 A38 2.32320 -0.00004 -0.00071 0.00078 0.00006 2.32326 A39 2.02004 0.00037 0.00126 -0.00023 0.00103 2.02107 A40 1.93946 -0.00036 -0.00044 -0.00054 -0.00099 1.93847 A41 2.32355 -0.00008 -0.00085 0.00072 -0.00014 2.32341 A42 2.02009 0.00043 0.00108 -0.00025 0.00083 2.02092 A43 1.91257 0.00013 -0.00004 0.00076 0.00073 1.91330 A44 2.08929 -0.00012 -0.00018 -0.00020 -0.00038 2.08891 A45 1.99428 0.00017 0.00036 -0.00017 0.00018 1.99446 A46 2.19962 -0.00004 -0.00020 0.00037 0.00018 2.19980 A47 1.99453 0.00001 -0.00065 0.00063 0.00002 1.99455 A48 2.08937 -0.00009 0.00050 -0.00097 -0.00040 2.08897 A49 2.19927 0.00008 -0.00001 0.00033 0.00039 2.19966 D1 -1.03695 -0.00005 -0.00519 0.00148 -0.00371 -1.04066 D2 3.10912 0.00003 -0.00362 0.00018 -0.00344 3.10568 D3 1.08844 -0.00020 -0.00482 0.00029 -0.00452 1.08392 D4 1.07514 -0.00009 -0.00434 0.00123 -0.00311 1.07203 D5 -1.06198 -0.00001 -0.00277 -0.00007 -0.00284 -1.06482 D6 -3.08265 -0.00024 -0.00397 0.00004 -0.00392 -3.08658 D7 3.09034 -0.00002 -0.00463 0.00136 -0.00327 3.08706 D8 0.95322 0.00006 -0.00307 0.00006 -0.00300 0.95022 D9 -1.06745 -0.00017 -0.00426 0.00017 -0.00409 -1.07154 D10 1.07303 0.00012 -0.00134 -0.00317 -0.00451 1.06852 D11 -1.04702 0.00005 -0.00184 -0.00335 -0.00519 -1.05221 D12 -3.09668 -0.00001 -0.00313 -0.00260 -0.00573 -3.10241 D13 -3.10825 0.00009 -0.00154 -0.00307 -0.00462 -3.11287 D14 1.05488 0.00002 -0.00204 -0.00326 -0.00530 1.04958 D15 -0.99478 -0.00004 -0.00333 -0.00251 -0.00583 -1.00062 D16 -0.95608 0.00014 -0.00248 -0.00238 -0.00486 -0.96094 D17 -3.07613 0.00007 -0.00297 -0.00257 -0.00554 -3.08167 D18 1.15740 0.00001 -0.00426 -0.00182 -0.00608 1.15132 D19 2.14163 -0.00007 0.00838 -0.00432 0.00406 2.14569 D20 -1.00104 -0.00021 0.00343 -0.00385 -0.00041 -1.00145 D21 0.00511 0.00009 0.00912 -0.00418 0.00494 0.01004 D22 -3.13756 -0.00004 0.00418 -0.00371 0.00046 -3.13710 D23 -2.13706 0.00018 0.00925 -0.00431 0.00495 -2.13211 D24 1.00346 0.00004 0.00431 -0.00383 0.00047 1.00393 D25 -3.10551 0.00000 -0.00232 0.00026 -0.00205 -3.10757 D26 1.03895 0.00014 -0.00102 0.00056 -0.00046 1.03849 D27 -1.08388 0.00015 -0.00213 0.00028 -0.00186 -1.08573 D28 1.06547 -0.00009 -0.00266 -0.00010 -0.00276 1.06270 D29 -1.07326 0.00005 -0.00137 0.00020 -0.00117 -1.07443 D30 3.08710 0.00006 -0.00248 -0.00009 -0.00257 3.08454 D31 -0.94769 -0.00013 -0.00443 0.00047 -0.00395 -0.95165 D32 -3.08641 0.00001 -0.00314 0.00077 -0.00236 -3.08878 D33 1.07394 0.00001 -0.00425 0.00049 -0.00376 1.07018 D34 1.05938 -0.00006 -0.00263 -0.00408 -0.00671 1.05268 D35 3.10899 0.00009 -0.00173 -0.00431 -0.00604 3.10295 D36 -1.06365 -0.00005 -0.00170 -0.00341 -0.00511 -1.06877 D37 -1.04144 -0.00013 -0.00361 -0.00419 -0.00781 -1.04924 D38 1.00817 0.00002 -0.00271 -0.00442 -0.00714 1.00103 D39 3.11871 -0.00011 -0.00269 -0.00352 -0.00621 3.11250 D40 3.08989 -0.00013 -0.00332 -0.00416 -0.00748 3.08240 D41 -1.14369 0.00002 -0.00242 -0.00439 -0.00681 -1.15050 D42 0.96685 -0.00012 -0.00239 -0.00349 -0.00589 0.96096 D43 0.99610 0.00032 0.00523 -0.00404 0.00119 0.99729 D44 -2.13960 -0.00003 -0.00607 -0.00205 -0.00812 -2.14771 D45 3.13242 0.00019 0.00403 -0.00333 0.00069 3.13311 D46 -0.00328 -0.00016 -0.00728 -0.00134 -0.00861 -0.01189 D47 -1.01003 0.00022 0.00415 -0.00264 0.00151 -1.00853 D48 2.13745 -0.00013 -0.00715 -0.00065 -0.00780 2.12966 D49 -0.00295 -0.00004 0.00359 0.00100 0.00460 0.00165 D50 2.11877 -0.00017 0.00263 -0.00037 0.00226 2.12103 D51 -2.12492 0.00006 0.00292 0.00138 0.00431 -2.12062 D52 -2.12162 0.00001 0.00538 -0.00052 0.00486 -2.11677 D53 0.00010 -0.00012 0.00441 -0.00190 0.00251 0.00262 D54 2.03959 0.00011 0.00471 -0.00015 0.00456 2.04416 D55 2.11868 0.00004 0.00454 0.00084 0.00539 2.12407 D56 -2.04278 -0.00008 0.00358 -0.00054 0.00304 -2.03974 D57 -0.00329 0.00015 0.00388 0.00122 0.00509 0.00180 D58 2.09711 -0.00015 -0.00218 0.00030 -0.00188 2.09523 D59 -1.07682 0.00006 0.00135 0.00584 0.00720 -1.06962 D60 -2.05322 -0.00015 -0.00270 0.00022 -0.00247 -2.05570 D61 1.05603 0.00005 0.00084 0.00576 0.00660 1.06263 D62 0.02013 -0.00007 -0.00275 0.00000 -0.00276 0.01738 D63 3.12939 0.00013 0.00078 0.00554 0.00632 3.13571 D64 -2.09308 -0.00012 -0.00365 -0.00175 -0.00540 -2.09848 D65 1.06359 0.00022 0.00684 0.00453 0.01137 1.07495 D66 -0.01440 -0.00019 -0.00399 -0.00212 -0.00612 -0.02052 D67 -3.14092 0.00015 0.00649 0.00416 0.01065 -3.13027 D68 2.05720 -0.00006 -0.00446 -0.00076 -0.00522 2.05198 D69 -1.06931 0.00028 0.00602 0.00552 0.01154 -1.05777 D70 -0.00680 0.00002 0.00273 0.00454 0.00727 0.00047 D71 2.10282 0.00009 0.00425 0.00435 0.00860 2.11142 D72 -2.10583 0.00002 0.00457 0.00362 0.00819 -2.09764 D73 -2.11995 -0.00004 0.00417 0.00427 0.00844 -2.11152 D74 -0.01033 0.00003 0.00570 0.00407 0.00977 -0.00056 D75 2.06420 -0.00004 0.00602 0.00334 0.00936 2.07356 D76 2.08761 0.00009 0.00457 0.00528 0.00985 2.09746 D77 -2.08595 0.00016 0.00610 0.00508 0.01118 -2.07477 D78 -0.01142 0.00009 0.00642 0.00436 0.01077 -0.00065 D79 -0.03021 -0.00005 0.00033 -0.00137 -0.00104 -0.03126 D80 3.13759 -0.00020 -0.00251 -0.00588 -0.00839 3.12920 D81 0.02789 0.00015 0.00241 0.00223 0.00463 0.03253 D82 -3.12592 -0.00013 -0.00612 -0.00285 -0.00896 -3.13488 D83 0.00225 -0.00011 -0.00468 0.00560 0.00092 0.00317 D84 3.13751 0.00027 0.00744 0.00346 0.01091 -3.13476 D85 -3.14050 -0.00026 -0.00999 0.00611 -0.00389 3.13880 D86 -0.00523 0.00012 0.00213 0.00397 0.00611 0.00087 Item Value Threshold Converged? Maximum Force 0.001609 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.017104 0.001800 NO RMS Displacement 0.004005 0.001200 NO Predicted change in Energy=-2.653942D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793110 0.036822 0.057063 2 6 0 -0.311685 2.367563 0.013985 3 6 0 1.328667 0.839033 -1.138018 4 1 0 2.444900 0.919009 -1.066642 5 6 0 0.664235 2.237907 -1.164630 6 1 0 1.431016 3.054410 -1.109979 7 1 0 -0.825196 3.360551 -0.013302 8 1 0 1.236713 -0.989577 0.067334 9 6 0 0.522204 2.203830 1.294496 10 1 0 1.301539 3.006047 1.338302 11 1 0 -0.147423 2.332408 2.182136 12 6 0 1.175627 0.824548 1.320213 13 1 0 2.289315 0.921287 1.376586 14 1 0 0.838694 0.252214 2.221276 15 6 0 0.968883 0.235148 -2.475768 16 6 0 -0.013633 2.298003 -2.514022 17 8 0 0.213143 1.126707 -3.242938 18 8 0 1.221845 -0.835773 -3.002099 19 8 0 -0.672681 3.155194 -3.078578 20 6 0 -0.707381 0.007833 -0.017563 21 1 0 -1.229882 -0.952577 -0.044823 22 6 0 -1.283145 1.222100 -0.037750 23 1 0 -2.357015 1.424218 -0.083571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.579686 0.000000 3 C 1.535768 2.520768 0.000000 4 H 2.183891 3.296183 1.121368 0.000000 5 C 2.520698 1.535697 1.548879 2.218076 0.000000 6 H 3.297689 2.184505 2.217917 2.364270 1.121436 7 H 3.697437 1.118241 3.501737 4.214757 2.191869 8 H 1.118206 3.697401 2.192064 2.527512 3.501731 9 C 2.510090 1.536844 2.903477 3.304920 2.463460 10 H 3.273587 2.182652 3.290721 3.383305 2.694599 11 H 3.266535 2.174648 3.928413 4.390033 3.445078 12 C 1.537003 2.509825 2.463032 2.705005 2.904057 13 H 2.182212 3.273163 2.693110 2.448177 3.291223 14 H 2.175383 3.266529 3.445183 3.719532 3.929093 15 C 2.546657 3.519364 1.511191 2.152192 2.413076 16 C 3.517705 2.546467 2.413244 3.168740 1.511282 17 O 3.523381 3.524587 2.399550 3.124123 2.399503 18 O 3.209940 4.659382 2.508224 2.884636 3.624187 19 O 4.658866 3.211639 3.624330 4.332173 2.508377 20 C 1.502625 2.392884 2.468158 3.444951 2.858377 21 H 2.254282 3.445268 3.309247 4.248644 3.875672 22 C 2.392636 1.502829 2.859876 3.879278 2.468604 23 H 3.444987 2.254504 3.877957 4.927479 3.310397 6 7 8 9 10 6 H 0.000000 7 H 2.527235 0.000000 8 H 4.216355 4.814725 0.000000 9 C 2.707569 2.205408 3.494896 0.000000 10 H 2.452180 2.544702 4.193396 1.119301 0.000000 11 H 3.721663 2.517220 4.174183 1.119302 1.807024 12 C 3.308072 3.494691 2.205558 1.526447 2.185204 13 H 3.386723 4.193086 2.544310 2.185025 2.307247 14 H 4.393223 4.174162 2.517922 2.183550 2.928731 15 C 3.166574 4.364700 2.835321 4.276696 4.726063 16 C 2.151860 2.835709 4.362905 3.847181 4.131756 17 O 3.122302 4.061866 4.060080 4.673759 5.069940 18 O 4.330981 5.543683 3.073320 5.309371 5.796984 19 O 2.882895 3.075931 5.542713 4.632130 4.840312 20 C 3.879143 3.354790 2.186672 2.838271 3.855310 21 H 4.926549 4.332186 2.469421 3.850517 4.898145 22 C 3.445824 2.187073 3.354436 2.449073 3.428786 23 H 4.249732 2.469978 4.331750 3.285843 4.231893 11 12 13 14 15 11 H 0.000000 12 C 2.183350 0.000000 13 H 2.928799 1.119302 0.000000 14 H 2.302427 1.119377 1.807059 0.000000 15 C 5.228834 3.847025 4.129765 4.698879 0.000000 16 C 4.698189 4.276302 4.726070 5.228266 2.285207 17 O 5.569124 4.673330 5.068795 5.568993 1.398059 18 O 6.228046 4.630463 4.837317 5.349222 1.219789 19 O 5.350512 5.310133 5.797607 6.228965 3.403643 20 C 3.248981 2.449977 3.429029 2.731753 2.984008 21 H 4.113659 3.287547 4.232791 3.296321 3.486366 22 C 2.729568 2.836841 3.853998 3.247473 3.462605 23 H 3.292496 3.848347 4.896262 4.110775 4.265922 16 17 18 19 20 16 C 0.000000 17 O 1.398099 0.000000 18 O 3.403701 2.219642 0.000000 19 O 1.219773 2.219563 4.418472 0.000000 20 C 3.458102 3.535857 3.652539 4.390546 0.000000 21 H 4.259398 4.078441 3.843188 5.136918 1.093681 22 C 2.983479 3.538531 4.392856 3.654607 1.344007 23 H 3.487411 4.083605 5.141363 3.847510 2.175269 21 22 23 21 H 0.000000 22 C 2.175340 0.000000 23 H 2.630795 1.093686 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073227 1.289870 0.090942 2 6 0 -1.074691 -1.289815 0.089051 3 6 0 0.102946 0.774429 -0.751389 4 1 0 0.025881 1.182216 -1.793136 5 6 0 0.102830 -0.774450 -0.751312 6 1 0 0.028415 -1.182053 -1.793397 7 1 0 -1.066228 -2.407386 0.126820 8 1 0 -1.063729 2.407338 0.130440 9 6 0 -2.354524 -0.762156 -0.578401 10 1 0 -2.417844 -1.151659 -1.625832 11 1 0 -3.242219 -1.150191 -0.017810 12 6 0 -2.353880 0.764290 -0.576944 13 1 0 -2.416285 1.155587 -1.623763 14 1 0 -3.241607 1.152235 -0.016189 15 6 0 1.454273 1.142433 -0.183774 16 6 0 1.453122 -1.142772 -0.181203 17 8 0 2.205442 -0.000198 0.107273 18 8 0 2.001870 2.209079 0.040480 19 8 0 2.002088 -2.209393 0.039707 20 6 0 -0.992584 0.671156 1.457899 21 1 0 -0.943443 1.313984 2.341355 22 6 0 -0.995601 -0.672847 1.457112 23 1 0 -0.950114 -1.316803 2.339949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074132 0.8807664 0.6587828 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0888775056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\CisEndo\OptFreq_Endo_Min_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000431 0.000120 -0.000340 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160168511338 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008482 0.000037068 -0.000023746 2 6 -0.000049879 -0.000086969 0.000156257 3 6 0.000074208 0.000158286 -0.000095497 4 1 -0.000048878 0.000029757 -0.000018860 5 6 -0.000091891 -0.000140017 0.000004227 6 1 -0.000078269 -0.000063523 0.000040687 7 1 0.000016175 -0.000085095 -0.000009826 8 1 -0.000013935 0.000056826 -0.000007680 9 6 0.000042985 -0.000036984 0.000032663 10 1 -0.000033632 -0.000030482 -0.000024137 11 1 0.000033685 0.000005691 0.000017733 12 6 0.000000687 -0.000005108 -0.000024387 13 1 -0.000019289 -0.000011178 0.000023411 14 1 0.000008344 0.000040912 -0.000082906 15 6 -0.000281804 -0.000119525 0.000152677 16 6 0.000508362 0.000138215 -0.000176262 17 8 -0.000048309 -0.000025318 0.000077402 18 8 0.000128867 0.000037726 -0.000052008 19 8 -0.000176378 -0.000029814 0.000087209 20 6 -0.000047173 0.000120000 0.000152395 21 1 -0.000006138 0.000021126 0.000063223 22 6 0.000064777 -0.000013191 -0.000317551 23 1 0.000025969 0.000001600 0.000024975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508362 RMS 0.000107353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152811 RMS 0.000040565 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 10 9 11 12 13 14 DE= -2.39D-05 DEPred=-2.65D-05 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 5.54D-02 DXNew= 9.8696D-01 1.6613D-01 Trust test= 9.01D-01 RLast= 5.54D-02 DXMaxT set to 5.87D-01 ITU= 1 0 1 0 -1 0 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00252 0.00439 0.00531 0.00725 0.01032 Eigenvalues --- 0.01557 0.01982 0.02210 0.02725 0.03088 Eigenvalues --- 0.03301 0.03836 0.04366 0.04453 0.04733 Eigenvalues --- 0.04820 0.04965 0.04985 0.05035 0.05425 Eigenvalues --- 0.05545 0.06373 0.07346 0.07851 0.07954 Eigenvalues --- 0.08081 0.08293 0.08936 0.09687 0.10451 Eigenvalues --- 0.12356 0.15461 0.16060 0.16235 0.18668 Eigenvalues --- 0.21312 0.22165 0.24358 0.24981 0.25067 Eigenvalues --- 0.26298 0.26671 0.27564 0.28044 0.28239 Eigenvalues --- 0.29372 0.30028 0.35835 0.36083 0.36833 Eigenvalues --- 0.37105 0.37146 0.37210 0.37221 0.37230 Eigenvalues --- 0.37232 0.37312 0.37647 0.38627 0.41850 Eigenvalues --- 0.62380 0.80304 0.98755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.28552023D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.42353 0.24160 0.23785 0.09702 Iteration 1 RMS(Cart)= 0.00130970 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90218 -0.00003 -0.00010 0.00015 0.00006 2.90224 R2 2.11310 -0.00006 -0.00016 -0.00001 -0.00017 2.11293 R3 2.90451 -0.00008 0.00001 -0.00039 -0.00038 2.90414 R4 2.83955 0.00000 0.00019 -0.00063 -0.00043 2.83912 R5 2.90205 -0.00001 -0.00049 0.00052 0.00004 2.90208 R6 2.11317 -0.00008 -0.00036 0.00026 -0.00010 2.11307 R7 2.90421 0.00000 -0.00017 0.00060 0.00043 2.90465 R8 2.83994 -0.00011 -0.00019 -0.00036 -0.00056 2.83938 R9 2.11908 -0.00005 -0.00017 0.00007 -0.00010 2.11898 R10 2.92696 -0.00015 -0.00037 0.00018 -0.00019 2.92677 R11 2.85574 -0.00005 -0.00051 0.00067 0.00016 2.85590 R12 2.11921 -0.00010 -0.00009 -0.00009 -0.00018 2.11903 R13 2.85591 -0.00007 -0.00018 0.00020 0.00002 2.85592 R14 2.11517 -0.00005 -0.00014 0.00009 -0.00006 2.11511 R15 2.11517 -0.00001 -0.00030 0.00032 0.00002 2.11519 R16 2.88457 -0.00011 -0.00001 -0.00051 -0.00051 2.88406 R17 2.11517 -0.00002 -0.00003 -0.00014 -0.00018 2.11500 R18 2.11532 -0.00009 -0.00031 0.00018 -0.00014 2.11518 R19 2.64195 -0.00004 -0.00003 0.00016 0.00013 2.64208 R20 2.30507 0.00002 0.00016 -0.00013 0.00003 2.30510 R21 2.64202 -0.00003 0.00015 0.00000 0.00014 2.64217 R22 2.30504 0.00003 0.00011 -0.00001 0.00011 2.30514 R23 2.06676 -0.00002 0.00010 -0.00022 -0.00012 2.06663 R24 2.53981 -0.00013 -0.00026 0.00020 -0.00006 2.53975 R25 2.06677 -0.00003 -0.00015 0.00012 -0.00004 2.06673 A1 1.92652 0.00000 -0.00016 -0.00003 -0.00019 1.92633 A2 1.85982 0.00001 -0.00004 0.00061 0.00057 1.86039 A3 1.89616 0.00000 0.00060 -0.00037 0.00024 1.89640 A4 1.94352 -0.00003 0.00032 -0.00036 -0.00004 1.94348 A5 1.95940 0.00001 -0.00037 0.00042 0.00005 1.95945 A6 1.87467 0.00000 -0.00032 -0.00028 -0.00060 1.87407 A7 1.92631 0.00000 -0.00020 0.00038 0.00018 1.92649 A8 1.86049 -0.00001 0.00089 -0.00145 -0.00056 1.85993 A9 1.89655 -0.00001 -0.00046 0.00007 -0.00040 1.89615 A10 1.94347 0.00000 -0.00047 0.00065 0.00018 1.94365 A11 1.95967 -0.00003 0.00011 -0.00054 -0.00043 1.95924 A12 1.87363 0.00006 0.00018 0.00084 0.00102 1.87465 A13 1.91224 0.00002 -0.00051 0.00068 0.00017 1.91242 A14 1.91297 -0.00002 -0.00031 0.00051 0.00021 1.91318 A15 1.97914 -0.00004 0.00016 -0.00048 -0.00033 1.97882 A16 1.94303 -0.00002 -0.00027 0.00012 -0.00015 1.94287 A17 1.89846 0.00001 0.00077 -0.00080 -0.00004 1.89843 A18 1.81684 0.00004 0.00020 -0.00007 0.00012 1.81696 A19 1.91312 0.00001 0.00015 -0.00052 -0.00037 1.91275 A20 1.91308 -0.00002 0.00067 -0.00125 -0.00058 1.91250 A21 1.97890 0.00002 0.00030 0.00011 0.00041 1.97931 A22 1.94274 0.00001 -0.00039 0.00059 0.00019 1.94293 A23 1.81694 -0.00001 -0.00020 0.00031 0.00011 1.81706 A24 1.89784 -0.00002 -0.00061 0.00089 0.00028 1.89813 A25 1.91139 0.00000 -0.00045 0.00013 -0.00033 1.91106 A26 1.90065 0.00003 0.00005 0.00076 0.00080 1.90146 A27 1.92045 -0.00003 -0.00007 0.00018 0.00011 1.92056 A28 1.87882 -0.00001 0.00040 -0.00056 -0.00017 1.87866 A29 1.92720 0.00001 0.00049 -0.00099 -0.00050 1.92670 A30 1.92467 0.00000 -0.00041 0.00050 0.00009 1.92476 A31 1.92060 0.00001 -0.00027 0.00012 -0.00015 1.92046 A32 1.91061 0.00000 0.00041 0.00010 0.00050 1.91111 A33 1.90137 0.00000 -0.00037 0.00007 -0.00030 1.90107 A34 1.92695 0.00001 -0.00013 0.00043 0.00030 1.92725 A35 1.92486 -0.00002 -0.00007 -0.00025 -0.00031 1.92455 A36 1.87878 0.00000 0.00043 -0.00047 -0.00004 1.87874 A37 1.93866 -0.00003 0.00018 -0.00042 -0.00024 1.93842 A38 2.32326 0.00000 -0.00049 0.00046 -0.00003 2.32323 A39 2.02107 0.00003 0.00024 -0.00009 0.00015 2.02122 A40 1.93847 0.00001 0.00026 -0.00039 -0.00013 1.93834 A41 2.32341 -0.00004 -0.00046 0.00048 0.00003 2.32344 A42 2.02092 0.00003 0.00024 0.00005 0.00030 2.02122 A43 1.91330 -0.00002 -0.00041 0.00060 0.00019 1.91349 A44 2.08891 0.00001 0.00007 -0.00010 -0.00002 2.08889 A45 1.99446 0.00000 0.00014 -0.00018 -0.00004 1.99441 A46 2.19980 -0.00001 -0.00022 0.00029 0.00007 2.19987 A47 1.99455 -0.00001 -0.00042 0.00040 -0.00001 1.99455 A48 2.08897 0.00000 0.00054 -0.00071 -0.00014 2.08882 A49 2.19966 0.00001 -0.00021 0.00029 0.00010 2.19976 D1 -1.04066 -0.00001 -0.00132 0.00263 0.00131 -1.03935 D2 3.10568 0.00001 -0.00046 0.00171 0.00125 3.10693 D3 1.08392 0.00000 -0.00060 0.00177 0.00116 1.08508 D4 1.07203 -0.00004 -0.00106 0.00256 0.00150 1.07353 D5 -1.06482 -0.00001 -0.00019 0.00164 0.00145 -1.06337 D6 -3.08658 -0.00003 -0.00033 0.00169 0.00136 -3.08522 D7 3.08706 -0.00003 -0.00116 0.00237 0.00121 3.08828 D8 0.95022 0.00000 -0.00029 0.00145 0.00116 0.95137 D9 -1.07154 -0.00002 -0.00043 0.00150 0.00107 -1.07047 D10 1.06852 0.00003 0.00165 -0.00189 -0.00024 1.06828 D11 -1.05221 0.00001 0.00172 -0.00256 -0.00085 -1.05306 D12 -3.10241 0.00001 0.00117 -0.00208 -0.00091 -3.10332 D13 -3.11287 0.00002 0.00161 -0.00175 -0.00014 -3.11301 D14 1.04958 -0.00001 0.00168 -0.00242 -0.00075 1.04884 D15 -1.00062 0.00000 0.00113 -0.00194 -0.00081 -1.00142 D16 -0.96094 0.00002 0.00113 -0.00164 -0.00051 -0.96144 D17 -3.08167 0.00000 0.00120 -0.00231 -0.00111 -3.08278 D18 1.15132 0.00000 0.00066 -0.00183 -0.00117 1.15014 D19 2.14569 0.00002 0.00282 -0.00016 0.00265 2.14834 D20 -1.00145 0.00004 0.00227 0.00081 0.00308 -0.99837 D21 0.01004 0.00001 0.00285 -0.00015 0.00270 0.01274 D22 -3.13710 0.00003 0.00230 0.00083 0.00313 -3.13397 D23 -2.13211 0.00003 0.00290 0.00022 0.00313 -2.12898 D24 1.00393 0.00005 0.00236 0.00120 0.00355 1.00749 D25 -3.10757 0.00001 -0.00034 0.00189 0.00156 -3.10601 D26 1.03849 0.00001 -0.00038 0.00231 0.00193 1.04042 D27 -1.08573 0.00003 -0.00030 0.00201 0.00171 -1.08402 D28 1.06270 0.00002 -0.00020 0.00178 0.00158 1.06428 D29 -1.07443 0.00002 -0.00025 0.00220 0.00195 -1.07248 D30 3.08454 0.00003 -0.00016 0.00189 0.00173 3.08626 D31 -0.95165 -0.00003 -0.00063 0.00151 0.00088 -0.95077 D32 -3.08878 -0.00004 -0.00068 0.00193 0.00125 -3.08753 D33 1.07018 -0.00002 -0.00059 0.00162 0.00103 1.07121 D34 1.05268 -0.00001 0.00206 -0.00328 -0.00121 1.05146 D35 3.10295 0.00000 0.00231 -0.00344 -0.00113 3.10182 D36 -1.06877 0.00000 0.00179 -0.00224 -0.00045 -1.06922 D37 -1.04924 0.00000 0.00202 -0.00321 -0.00119 -1.05043 D38 1.00103 0.00001 0.00226 -0.00337 -0.00111 0.99992 D39 3.11250 0.00001 0.00174 -0.00217 -0.00043 3.11207 D40 3.08240 0.00000 0.00205 -0.00351 -0.00145 3.08095 D41 -1.15050 0.00000 0.00230 -0.00367 -0.00138 -1.15188 D42 0.96096 0.00000 0.00178 -0.00247 -0.00069 0.96027 D43 0.99729 0.00007 0.00254 0.00090 0.00345 1.00074 D44 -2.14771 0.00000 0.00125 -0.00483 -0.00358 -2.15129 D45 3.13311 0.00004 0.00204 0.00108 0.00312 3.13623 D46 -0.01189 -0.00003 0.00075 -0.00466 -0.00391 -0.01580 D47 -1.00853 0.00006 0.00165 0.00213 0.00377 -1.00475 D48 2.12966 -0.00001 0.00036 -0.00361 -0.00325 2.12641 D49 0.00165 -0.00001 -0.00022 -0.00208 -0.00230 -0.00065 D50 2.12103 -0.00002 0.00047 -0.00362 -0.00315 2.11788 D51 -2.12062 -0.00004 -0.00054 -0.00212 -0.00266 -2.12327 D52 -2.11677 -0.00001 0.00081 -0.00336 -0.00255 -2.11932 D53 0.00262 -0.00002 0.00149 -0.00490 -0.00341 -0.00079 D54 2.04416 -0.00004 0.00048 -0.00340 -0.00292 2.04124 D55 2.12407 -0.00004 -0.00008 -0.00243 -0.00251 2.12156 D56 -2.03974 -0.00005 0.00061 -0.00397 -0.00336 -2.04310 D57 0.00180 -0.00007 -0.00040 -0.00247 -0.00287 -0.00107 D58 2.09523 0.00003 -0.00040 0.00213 0.00173 2.09696 D59 -1.06962 -0.00007 -0.00357 -0.00044 -0.00400 -1.07362 D60 -2.05570 0.00004 -0.00039 0.00210 0.00170 -2.05399 D61 1.06263 -0.00006 -0.00356 -0.00047 -0.00402 1.05861 D62 0.01738 0.00005 -0.00024 0.00182 0.00157 0.01895 D63 3.13571 -0.00005 -0.00340 -0.00075 -0.00415 3.13155 D64 -2.09848 0.00006 0.00072 0.00286 0.00358 -2.09490 D65 1.07495 -0.00010 -0.00244 -0.00318 -0.00562 1.06934 D66 -0.02052 0.00008 0.00094 0.00248 0.00342 -0.01709 D67 -3.13027 -0.00008 -0.00222 -0.00356 -0.00577 -3.13604 D68 2.05198 0.00008 0.00010 0.00374 0.00384 2.05582 D69 -1.05777 -0.00008 -0.00306 -0.00230 -0.00535 -1.06312 D70 0.00047 0.00000 -0.00229 0.00218 -0.00011 0.00036 D71 2.11142 0.00001 -0.00204 0.00265 0.00062 2.11204 D72 -2.09764 0.00001 -0.00162 0.00218 0.00056 -2.09708 D73 -2.11152 0.00001 -0.00200 0.00255 0.00055 -2.11097 D74 -0.00056 0.00002 -0.00174 0.00302 0.00128 0.00071 D75 2.07356 0.00002 -0.00133 0.00255 0.00122 2.07477 D76 2.09746 0.00001 -0.00254 0.00355 0.00101 2.09847 D77 -2.07477 0.00002 -0.00229 0.00403 0.00174 -2.07303 D78 -0.00065 0.00002 -0.00187 0.00355 0.00168 0.00103 D79 -0.03126 0.00000 0.00086 -0.00032 0.00054 -0.03072 D80 3.12920 0.00008 0.00344 0.00175 0.00519 3.13438 D81 0.03253 -0.00005 -0.00114 -0.00142 -0.00256 0.02996 D82 -3.13488 0.00008 0.00140 0.00349 0.00489 -3.12999 D83 0.00317 -0.00009 -0.00332 -0.00146 -0.00478 -0.00161 D84 -3.13476 -0.00001 -0.00195 0.00471 0.00276 -3.13199 D85 3.13880 -0.00006 -0.00391 -0.00042 -0.00433 3.13448 D86 0.00087 0.00001 -0.00253 0.00575 0.00322 0.00409 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.008351 0.001800 NO RMS Displacement 0.001310 0.001200 NO Predicted change in Energy=-4.777650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793436 0.036950 0.057286 2 6 0 -0.312005 2.367014 0.013157 3 6 0 1.328340 0.838776 -1.138385 4 1 0 2.444654 0.918045 -1.068340 5 6 0 0.665041 2.238085 -1.164629 6 1 0 1.432099 3.054034 -1.107576 7 1 0 -0.826213 3.359574 -0.014329 8 1 0 1.237423 -0.989182 0.067697 9 6 0 0.521710 2.203614 1.294100 10 1 0 1.301167 3.005701 1.337335 11 1 0 -0.147362 2.332643 2.182103 12 6 0 1.175491 0.824809 1.320249 13 1 0 2.289030 0.921600 1.377592 14 1 0 0.837854 0.252601 2.221040 15 6 0 0.966636 0.234627 -2.475594 16 6 0 -0.010864 2.300141 -2.514926 17 8 0 0.212442 1.127496 -3.242888 18 8 0 1.221305 -0.835252 -3.003259 19 8 0 -0.672747 3.156523 -3.077510 20 6 0 -0.706862 0.007407 -0.016408 21 1 0 -1.229114 -0.953151 -0.040404 22 6 0 -1.282812 1.221478 -0.040552 23 1 0 -2.356800 1.423373 -0.084053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.579369 0.000000 3 C 1.535798 2.520375 0.000000 4 H 2.184006 3.296713 1.121315 0.000000 5 C 2.520824 1.535715 1.548780 2.217837 0.000000 6 H 3.296602 2.184019 2.217900 2.364161 1.121342 7 H 3.697055 1.118186 3.501431 4.215516 2.191978 8 H 1.118115 3.696993 2.191879 2.526955 3.501643 9 C 2.509576 1.537073 2.903518 3.306285 2.463144 10 H 3.272583 2.182588 3.290212 3.384250 2.693273 11 H 3.266520 2.175457 3.928737 4.391471 3.445222 12 C 1.536803 2.509886 2.463421 2.706442 2.903882 13 H 2.182341 3.273574 2.694425 2.450881 3.291408 14 H 2.174927 3.266139 3.445274 3.720839 3.928710 15 C 2.546479 3.517937 1.511276 2.152199 2.413179 16 C 3.519262 2.546834 2.413280 3.167391 1.511290 17 O 3.523917 3.523248 2.399483 3.123347 2.399461 18 O 3.211035 4.658789 2.508303 2.883495 3.624278 19 O 4.659224 3.210246 3.624432 4.331943 2.508449 20 C 1.502397 2.392599 2.468208 3.444978 2.859449 21 H 2.254008 3.444917 3.310157 4.249070 3.877588 22 C 2.392381 1.502533 2.858289 3.878457 2.468030 23 H 3.444725 2.254128 3.877322 4.927285 3.311030 6 7 8 9 10 6 H 0.000000 7 H 2.527552 0.000000 8 H 4.215064 4.814250 0.000000 9 C 2.705563 2.205703 3.494318 0.000000 10 H 2.448891 2.545185 4.192271 1.119270 0.000000 11 H 3.719824 2.517883 4.174071 1.119310 1.806897 12 C 3.305998 3.494703 2.205287 1.526176 2.184577 13 H 3.384917 4.193554 2.544168 2.184937 2.306724 14 H 4.390995 4.173640 2.517651 2.183029 2.928336 15 C 3.168152 4.363190 2.835377 4.276150 4.725377 16 C 2.152006 2.835521 4.364379 3.847288 4.130273 17 O 3.123887 4.060120 4.060897 4.673107 5.068670 18 O 4.331812 5.542797 3.074853 5.309560 5.796556 19 O 2.884704 3.073737 5.543280 4.630954 4.838381 20 C 3.879141 3.354291 2.186438 2.837277 3.854162 21 H 4.927316 4.331582 2.469168 3.848564 4.896222 22 C 3.444931 2.186464 3.354150 2.449936 3.429136 23 H 4.249989 2.469095 4.331500 3.285407 4.231409 11 12 13 14 15 11 H 0.000000 12 C 2.183184 0.000000 13 H 2.928189 1.119208 0.000000 14 H 2.301900 1.119305 1.806897 0.000000 15 C 5.228461 3.847124 4.131307 4.698433 0.000000 16 C 4.699124 4.276986 4.726688 5.228968 2.285476 17 O 5.568874 4.673468 5.069856 5.568759 1.398128 18 O 6.228707 4.631482 4.839258 5.350117 1.219807 19 O 5.349610 5.309723 5.797839 6.228106 3.404021 20 C 3.248571 2.449092 3.428462 2.729916 2.983256 21 H 4.111711 3.285520 4.231163 3.292464 3.487446 22 C 2.732056 2.837672 3.854753 3.248191 3.458803 23 H 3.293000 3.848041 4.896113 4.109741 4.263544 16 17 18 19 20 16 C 0.000000 17 O 1.398174 0.000000 18 O 3.404027 2.219821 0.000000 19 O 1.219828 2.219879 4.418961 0.000000 20 C 3.461738 3.536932 3.653653 4.391861 0.000000 21 H 4.265126 4.082043 3.846682 5.140329 1.093616 22 C 2.983939 3.535474 4.390715 3.652355 1.343975 23 H 3.490169 4.082498 5.140621 3.847158 2.175277 21 22 23 21 H 0.000000 22 C 2.175292 0.000000 23 H 2.630865 1.093665 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074454 1.289488 0.089809 2 6 0 -1.073257 -1.289881 0.090300 3 6 0 0.102705 0.774336 -0.751376 4 1 0 0.026817 1.182112 -1.793156 5 6 0 0.103164 -0.774444 -0.751591 6 1 0 0.026694 -1.182048 -1.793425 7 1 0 -1.063896 -2.407339 0.129540 8 1 0 -1.065797 2.406911 0.128189 9 6 0 -2.353800 -0.763774 -0.577545 10 1 0 -2.416222 -1.153774 -1.624812 11 1 0 -3.241675 -1.152191 -0.017485 12 6 0 -2.354544 0.762402 -0.577510 13 1 0 -2.418076 1.152949 -1.624440 14 1 0 -3.242281 1.149709 -0.016475 15 6 0 1.453230 1.142934 -0.182016 16 6 0 1.454495 -1.142541 -0.183781 17 8 0 2.205174 0.000415 0.107805 18 8 0 2.001456 2.209818 0.039648 19 8 0 2.002158 -2.209143 0.040733 20 6 0 -0.994460 0.672229 1.457211 21 1 0 -0.949048 1.315903 2.340171 22 6 0 -0.992686 -0.671745 1.457422 23 1 0 -0.949186 -1.314962 2.340871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073739 0.8808622 0.6588119 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0950990618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\CisEndo\OptFreq_Endo_Min_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000223 0.000004 -0.000231 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160168959465 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143400 -0.000008190 -0.000046601 2 6 0.000044867 0.000072702 -0.000047417 3 6 -0.000079341 -0.000003591 -0.000023110 4 1 -0.000018563 0.000005441 -0.000018510 5 6 0.000179492 0.000030146 -0.000135684 6 1 0.000001399 -0.000034046 0.000012906 7 1 0.000042741 -0.000023086 0.000009460 8 1 0.000017422 -0.000014235 -0.000011530 9 6 -0.000067311 0.000116294 -0.000051118 10 1 -0.000035461 0.000044816 -0.000018411 11 1 -0.000013257 0.000002235 -0.000054368 12 6 0.000031236 -0.000072480 0.000052718 13 1 0.000034340 -0.000002961 -0.000006889 14 1 0.000017801 -0.000015813 -0.000004346 15 6 0.000193475 0.000205496 -0.000073030 16 6 -0.000315723 -0.000261135 0.000189301 17 8 0.000041338 0.000053183 0.000030101 18 8 -0.000098916 0.000024445 0.000054261 19 8 0.000211070 -0.000039523 -0.000000835 20 6 -0.000204578 0.000050595 -0.000163670 21 1 -0.000038148 -0.000018951 0.000001787 22 6 -0.000091617 -0.000097378 0.000472097 23 1 0.000004335 -0.000013966 -0.000167113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472097 RMS 0.000109650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219558 RMS 0.000046400 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 10 9 11 12 13 14 15 DE= -4.48D-07 DEPred=-4.78D-06 R= 9.38D-02 Trust test= 9.38D-02 RLast= 2.42D-02 DXMaxT set to 2.93D-01 ITU= -1 1 0 1 0 -1 0 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00246 0.00427 0.00679 0.00819 0.01466 Eigenvalues --- 0.01668 0.02025 0.02513 0.02748 0.03167 Eigenvalues --- 0.03333 0.03848 0.04401 0.04457 0.04751 Eigenvalues --- 0.04926 0.04966 0.04989 0.05037 0.05304 Eigenvalues --- 0.05548 0.06366 0.07403 0.07871 0.08000 Eigenvalues --- 0.08088 0.08333 0.08961 0.09729 0.10492 Eigenvalues --- 0.12296 0.15455 0.16062 0.16155 0.18652 Eigenvalues --- 0.21282 0.22157 0.24391 0.24957 0.25027 Eigenvalues --- 0.26263 0.26810 0.27802 0.27996 0.28276 Eigenvalues --- 0.29356 0.30414 0.35482 0.36215 0.36844 Eigenvalues --- 0.37090 0.37134 0.37212 0.37214 0.37230 Eigenvalues --- 0.37232 0.37340 0.37651 0.39237 0.43329 Eigenvalues --- 0.61630 0.80357 0.97700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.12029563D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.42406 0.39466 0.08638 0.06363 0.03127 Iteration 1 RMS(Cart)= 0.00060065 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90224 0.00001 -0.00006 0.00007 0.00001 2.90225 R2 2.11293 0.00002 0.00006 -0.00008 -0.00002 2.11292 R3 2.90414 0.00005 0.00024 -0.00015 0.00009 2.90423 R4 2.83912 0.00022 0.00031 0.00020 0.00051 2.83963 R5 2.90208 0.00003 -0.00015 0.00017 0.00001 2.90209 R6 2.11307 -0.00004 -0.00004 -0.00007 -0.00011 2.11295 R7 2.90465 -0.00013 -0.00030 0.00009 -0.00021 2.90444 R8 2.83938 0.00012 0.00028 -0.00010 0.00018 2.83956 R9 2.11898 -0.00002 0.00002 -0.00008 -0.00006 2.11891 R10 2.92677 -0.00011 0.00001 -0.00030 -0.00029 2.92648 R11 2.85590 -0.00009 -0.00025 0.00004 -0.00021 2.85569 R12 2.11903 -0.00002 0.00008 -0.00018 -0.00009 2.11893 R13 2.85592 -0.00013 -0.00007 -0.00015 -0.00022 2.85571 R14 2.11511 0.00001 0.00000 -0.00005 -0.00006 2.11506 R15 2.11519 -0.00003 -0.00009 0.00003 -0.00006 2.11513 R16 2.88406 0.00014 0.00031 0.00003 0.00034 2.88439 R17 2.11500 0.00003 0.00010 -0.00007 0.00003 2.11503 R18 2.11518 0.00000 -0.00001 -0.00009 -0.00010 2.11508 R19 2.64208 -0.00011 -0.00010 -0.00007 -0.00018 2.64190 R20 2.30510 -0.00007 0.00002 -0.00007 -0.00005 2.30505 R21 2.64217 -0.00014 -0.00006 -0.00015 -0.00021 2.64196 R22 2.30514 -0.00014 -0.00004 -0.00007 -0.00011 2.30503 R23 2.06663 0.00003 0.00011 -0.00007 0.00004 2.06667 R24 2.53975 -0.00005 -0.00003 -0.00002 -0.00005 2.53969 R25 2.06673 0.00000 -0.00002 -0.00002 -0.00003 2.06669 A1 1.92633 -0.00001 0.00007 -0.00013 -0.00006 1.92627 A2 1.86039 -0.00003 -0.00034 0.00004 -0.00031 1.86009 A3 1.89640 0.00002 0.00003 0.00013 0.00016 1.89656 A4 1.94348 0.00002 0.00012 -0.00008 0.00004 1.94352 A5 1.95945 0.00000 -0.00014 0.00014 -0.00001 1.95944 A6 1.87407 0.00000 0.00026 -0.00009 0.00017 1.87424 A7 1.92649 0.00001 -0.00018 0.00001 -0.00016 1.92633 A8 1.85993 -0.00004 0.00059 -0.00057 0.00002 1.85995 A9 1.89615 0.00004 0.00011 0.00017 0.00028 1.89644 A10 1.94365 -0.00002 -0.00024 0.00018 -0.00006 1.94359 A11 1.95924 -0.00001 0.00030 -0.00022 0.00008 1.95932 A12 1.87465 0.00002 -0.00057 0.00042 -0.00015 1.87449 A13 1.91242 0.00001 -0.00024 0.00031 0.00007 1.91248 A14 1.91318 0.00000 -0.00022 0.00005 -0.00017 1.91301 A15 1.97882 0.00003 0.00023 0.00004 0.00026 1.97908 A16 1.94287 0.00001 0.00002 -0.00010 -0.00008 1.94279 A17 1.89843 -0.00002 0.00026 -0.00036 -0.00010 1.89833 A18 1.81696 -0.00002 -0.00002 0.00003 0.00002 1.81698 A19 1.91275 0.00005 0.00027 -0.00003 0.00024 1.91299 A20 1.91250 -0.00001 0.00054 -0.00057 -0.00003 1.91247 A21 1.97931 -0.00004 -0.00014 -0.00003 -0.00018 1.97913 A22 1.94293 -0.00001 -0.00023 0.00007 -0.00016 1.94278 A23 1.81706 -0.00003 -0.00013 0.00005 -0.00008 1.81697 A24 1.89813 0.00004 -0.00036 0.00057 0.00020 1.89833 A25 1.91106 -0.00003 0.00007 -0.00026 -0.00020 1.91087 A26 1.90146 -0.00004 -0.00047 0.00030 -0.00017 1.90129 A27 1.92056 0.00001 -0.00010 0.00001 -0.00008 1.92048 A28 1.87866 0.00000 0.00022 -0.00013 0.00008 1.87874 A29 1.92670 0.00002 0.00044 -0.00008 0.00036 1.92706 A30 1.92476 0.00003 -0.00017 0.00016 0.00000 1.92476 A31 1.92046 -0.00004 0.00002 -0.00008 -0.00006 1.92040 A32 1.91111 0.00000 -0.00019 0.00013 -0.00005 1.91106 A33 1.90107 0.00001 0.00007 -0.00012 -0.00005 1.90102 A34 1.92725 0.00001 -0.00022 0.00019 -0.00003 1.92722 A35 1.92455 0.00003 0.00016 0.00000 0.00017 1.92472 A36 1.87874 -0.00001 0.00015 -0.00012 0.00003 1.87877 A37 1.93842 0.00004 0.00019 -0.00011 0.00009 1.93851 A38 2.32323 0.00000 -0.00012 0.00005 -0.00007 2.32316 A39 2.02122 -0.00004 -0.00003 0.00006 0.00003 2.02125 A40 1.93834 0.00007 0.00016 -0.00001 0.00016 1.93849 A41 2.32344 -0.00003 -0.00014 -0.00007 -0.00021 2.32323 A42 2.02122 -0.00004 -0.00011 0.00007 -0.00003 2.02119 A43 1.91349 -0.00006 -0.00023 0.00005 -0.00018 1.91331 A44 2.08889 0.00004 0.00003 0.00006 0.00009 2.08899 A45 1.99441 -0.00002 0.00007 -0.00003 0.00003 1.99445 A46 2.19987 -0.00001 -0.00010 -0.00003 -0.00013 2.19974 A47 1.99455 0.00000 -0.00012 -0.00004 -0.00016 1.99439 A48 2.08882 0.00002 0.00024 -0.00003 0.00022 2.08904 A49 2.19976 -0.00002 -0.00012 0.00009 -0.00002 2.19974 D1 -1.03935 0.00000 -0.00110 0.00047 -0.00063 -1.03998 D2 3.10693 -0.00001 -0.00083 0.00036 -0.00047 3.10646 D3 1.08508 0.00000 -0.00080 0.00026 -0.00053 1.08455 D4 1.07353 0.00000 -0.00113 0.00032 -0.00081 1.07272 D5 -1.06337 -0.00001 -0.00085 0.00021 -0.00064 -1.06401 D6 -3.08522 0.00000 -0.00082 0.00011 -0.00071 -3.08593 D7 3.08828 -0.00001 -0.00099 0.00030 -0.00069 3.08759 D8 0.95137 -0.00002 -0.00071 0.00019 -0.00052 0.95085 D9 -1.07047 -0.00001 -0.00068 0.00009 -0.00059 -1.07107 D10 1.06828 0.00000 0.00066 -0.00032 0.00034 1.06863 D11 -1.05306 0.00001 0.00104 -0.00058 0.00046 -1.05260 D12 -3.10332 0.00002 0.00092 -0.00044 0.00048 -3.10283 D13 -3.11301 -0.00002 0.00060 -0.00050 0.00010 -3.11291 D14 1.04884 -0.00001 0.00098 -0.00077 0.00021 1.04905 D15 -1.00142 0.00000 0.00086 -0.00063 0.00024 -1.00119 D16 -0.96144 -0.00001 0.00068 -0.00045 0.00023 -0.96121 D17 -3.08278 0.00000 0.00105 -0.00071 0.00034 -3.08244 D18 1.15014 0.00001 0.00094 -0.00057 0.00037 1.15051 D19 2.14834 0.00000 -0.00086 0.00078 -0.00008 2.14826 D20 -0.99837 0.00000 -0.00117 0.00053 -0.00064 -0.99901 D21 0.01274 -0.00001 -0.00088 0.00077 -0.00011 0.01263 D22 -3.13397 -0.00001 -0.00119 0.00051 -0.00067 -3.13465 D23 -2.12898 -0.00003 -0.00112 0.00085 -0.00027 -2.12925 D24 1.00749 -0.00003 -0.00143 0.00059 -0.00083 1.00665 D25 -3.10601 0.00000 -0.00097 0.00046 -0.00051 -3.10652 D26 1.04042 -0.00001 -0.00121 0.00076 -0.00045 1.03997 D27 -1.08402 -0.00002 -0.00104 0.00047 -0.00056 -1.08459 D28 1.06428 0.00004 -0.00094 0.00059 -0.00035 1.06393 D29 -1.07248 0.00003 -0.00118 0.00089 -0.00029 -1.07277 D30 3.08626 0.00001 -0.00101 0.00060 -0.00041 3.08586 D31 -0.95077 0.00002 -0.00064 0.00031 -0.00033 -0.95110 D32 -3.08753 0.00001 -0.00088 0.00061 -0.00027 -3.08780 D33 1.07121 -0.00001 -0.00070 0.00032 -0.00038 1.07083 D34 1.05146 0.00002 0.00137 -0.00091 0.00046 1.05192 D35 3.10182 -0.00002 0.00140 -0.00104 0.00035 3.10217 D36 -1.06922 0.00000 0.00084 -0.00065 0.00019 -1.06903 D37 -1.05043 0.00003 0.00135 -0.00067 0.00068 -1.04975 D38 0.99992 0.00000 0.00138 -0.00080 0.00057 1.00050 D39 3.11207 0.00002 0.00082 -0.00041 0.00041 3.11248 D40 3.08095 0.00005 0.00151 -0.00078 0.00073 3.08168 D41 -1.15188 0.00001 0.00154 -0.00092 0.00062 -1.15126 D42 0.96027 0.00003 0.00098 -0.00053 0.00046 0.96073 D43 1.00074 -0.00009 -0.00132 0.00034 -0.00099 0.99975 D44 -2.15129 0.00003 0.00270 0.00157 0.00427 -2.14703 D45 3.13623 -0.00006 -0.00127 0.00033 -0.00094 3.13529 D46 -0.01580 0.00006 0.00275 0.00156 0.00431 -0.01149 D47 -1.00475 -0.00007 -0.00177 0.00070 -0.00108 -1.00583 D48 2.12641 0.00004 0.00224 0.00193 0.00417 2.13058 D49 -0.00065 0.00000 0.00122 -0.00052 0.00069 0.00004 D50 2.11788 0.00001 0.00193 -0.00122 0.00071 2.11859 D51 -2.12327 0.00003 0.00132 -0.00049 0.00083 -2.12245 D52 -2.11932 -0.00002 0.00166 -0.00088 0.00078 -2.11854 D53 -0.00079 0.00000 0.00237 -0.00158 0.00080 0.00000 D54 2.04124 0.00002 0.00176 -0.00085 0.00091 2.04215 D55 2.12156 0.00002 0.00136 -0.00044 0.00092 2.12248 D56 -2.04310 0.00003 0.00207 -0.00113 0.00094 -2.04216 D57 -0.00107 0.00005 0.00146 -0.00041 0.00106 -0.00001 D58 2.09696 -0.00004 -0.00110 0.00012 -0.00098 2.09598 D59 -1.07362 0.00003 0.00108 0.00050 0.00158 -1.07204 D60 -2.05399 -0.00003 -0.00107 0.00028 -0.00079 -2.05478 D61 1.05861 0.00005 0.00111 0.00067 0.00177 1.06038 D62 0.01895 -0.00004 -0.00094 0.00002 -0.00092 0.01803 D63 3.13155 0.00003 0.00124 0.00040 0.00164 3.13319 D64 -2.09490 -0.00008 -0.00178 0.00071 -0.00106 -2.09597 D65 1.06934 0.00006 0.00226 0.00100 0.00327 1.07260 D66 -0.01709 -0.00006 -0.00160 0.00068 -0.00092 -0.01801 D67 -3.13604 0.00008 0.00244 0.00097 0.00341 -3.13263 D68 2.05582 -0.00007 -0.00211 0.00106 -0.00105 2.05478 D69 -1.06312 0.00007 0.00193 0.00135 0.00328 -1.05984 D70 0.00036 0.00001 -0.00067 0.00057 -0.00010 0.00026 D71 2.11204 -0.00001 -0.00103 0.00080 -0.00022 2.11181 D72 -2.09708 0.00001 -0.00088 0.00077 -0.00010 -2.09719 D73 -2.11097 0.00003 -0.00098 0.00094 -0.00003 -2.11100 D74 0.00071 0.00001 -0.00134 0.00118 -0.00016 0.00055 D75 2.07477 0.00002 -0.00118 0.00115 -0.00004 2.07473 D76 2.09847 -0.00001 -0.00142 0.00105 -0.00036 2.09811 D77 -2.07303 -0.00003 -0.00178 0.00129 -0.00049 -2.07352 D78 0.00103 -0.00001 -0.00163 0.00126 -0.00037 0.00066 D79 -0.03072 0.00001 -0.00003 0.00042 0.00038 -0.03033 D80 3.13438 -0.00005 -0.00180 0.00010 -0.00170 3.13269 D81 0.02996 0.00003 0.00106 -0.00070 0.00036 0.03033 D82 -3.12999 -0.00008 -0.00221 -0.00094 -0.00315 -3.13314 D83 -0.00161 0.00005 0.00186 -0.00068 0.00117 -0.00044 D84 -3.13199 -0.00008 -0.00246 -0.00201 -0.00447 -3.13647 D85 3.13448 0.00004 0.00153 -0.00096 0.00057 3.13504 D86 0.00409 -0.00008 -0.00279 -0.00228 -0.00507 -0.00098 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.004505 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-1.988364D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793292 0.036918 0.057217 2 6 0 -0.312040 2.366993 0.013615 3 6 0 1.328332 0.838903 -1.138292 4 1 0 2.444559 0.918618 -1.067917 5 6 0 0.664642 2.237857 -1.164460 6 1 0 1.431559 3.053903 -1.107861 7 1 0 -0.825929 3.359652 -0.013871 8 1 0 1.237179 -0.989252 0.067391 9 6 0 0.521955 2.203661 1.294250 10 1 0 1.301092 3.006029 1.337232 11 1 0 -0.147059 2.332502 2.182281 12 6 0 1.175860 0.824711 1.320123 13 1 0 2.289438 0.921568 1.376917 14 1 0 0.838705 0.252356 2.220935 15 6 0 0.967422 0.234991 -2.475698 16 6 0 -0.011919 2.299304 -2.514326 17 8 0 0.212279 1.127193 -3.242662 18 8 0 1.221507 -0.835250 -3.002844 19 8 0 -0.671797 3.156569 -3.077796 20 6 0 -0.707288 0.007516 -0.016287 21 1 0 -1.229724 -0.952962 -0.040485 22 6 0 -1.283202 1.221595 -0.039320 23 1 0 -2.357011 1.423529 -0.086437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.579324 0.000000 3 C 1.535803 2.520470 0.000000 4 H 2.184034 3.296413 1.121280 0.000000 5 C 2.520551 1.535722 1.548626 2.217615 0.000000 6 H 3.296511 2.183962 2.217613 2.363727 1.121292 7 H 3.696957 1.118127 3.501333 4.214943 2.191821 8 H 1.118107 3.696938 2.191832 2.527184 3.501354 9 C 2.509711 1.536962 2.903458 3.305688 2.463084 10 H 3.272907 2.182321 3.290197 3.383718 2.693255 11 H 3.266476 2.175206 3.928590 4.390825 3.445068 12 C 1.536850 2.509869 2.463179 2.705763 2.903700 13 H 2.182354 3.273459 2.693852 2.449753 3.291075 14 H 2.174891 3.266215 3.445022 3.720111 3.928538 15 C 2.546608 3.518399 1.511165 2.152004 2.412984 16 C 3.518464 2.546593 2.412988 3.167440 1.511175 17 O 3.523561 3.523543 2.399388 3.123474 2.399403 18 O 3.210611 4.658879 2.508138 2.883722 3.624051 19 O 4.659079 3.210868 3.624054 4.331248 2.508178 20 C 1.502667 2.392540 2.468572 3.445312 2.859180 21 H 2.254329 3.444876 3.310530 4.249562 3.877275 22 C 2.392615 1.502629 2.859074 3.878918 2.468364 23 H 3.444958 2.254339 3.876847 4.926796 3.309932 6 7 8 9 10 6 H 0.000000 7 H 2.527162 0.000000 8 H 4.214985 4.814143 0.000000 9 C 2.705628 2.205513 3.494484 0.000000 10 H 2.449040 2.544553 4.192714 1.119239 0.000000 11 H 3.719877 2.517735 4.174078 1.119277 1.806900 12 C 3.306022 3.494656 2.205348 1.526356 2.184977 13 H 3.384808 4.193335 2.544277 2.185084 2.307245 14 H 4.391016 4.173805 2.517564 2.183269 2.928728 15 C 3.167438 4.363508 2.835284 4.276284 4.725296 16 C 2.152021 2.835352 4.363496 3.847001 4.130128 17 O 3.123497 4.060399 4.060321 4.673142 5.068627 18 O 4.331350 5.542847 3.074134 5.309366 5.796380 19 O 2.883625 3.074514 5.542943 4.631184 4.838122 20 C 3.879004 3.354235 2.186664 2.837534 3.854437 21 H 4.927137 4.331558 2.469527 3.848917 4.896605 22 C 3.445150 2.186557 3.354333 2.449786 3.428947 23 H 4.249081 2.469423 4.331671 3.286845 4.232359 11 12 13 14 15 11 H 0.000000 12 C 2.183315 0.000000 13 H 2.928457 1.119224 0.000000 14 H 2.302223 1.119253 1.806887 0.000000 15 C 5.228612 3.847008 4.130588 4.698428 0.000000 16 C 4.698668 4.276475 4.726116 5.228408 2.285167 17 O 5.568833 4.673221 5.069259 5.568541 1.398035 18 O 6.228415 4.630939 4.838305 5.349513 1.219778 19 O 5.350033 5.309716 5.797293 6.228372 3.403701 20 C 3.248556 2.449499 3.428831 2.730422 2.984142 21 H 4.111828 3.286063 4.231713 3.293206 3.488401 22 C 2.731382 2.837708 3.854802 3.248178 3.460439 23 H 3.295027 3.849438 4.897230 4.111959 4.262986 16 17 18 19 20 16 C 0.000000 17 O 1.398064 0.000000 18 O 3.403736 2.219738 0.000000 19 O 1.219771 2.219715 4.418692 0.000000 20 C 3.460639 3.536775 3.653769 4.392110 0.000000 21 H 4.263821 4.081710 3.846812 5.140504 1.093637 22 C 2.983835 3.536492 4.391658 3.653803 1.343948 23 H 3.487274 4.080542 5.139388 3.845986 2.175224 21 22 23 21 H 0.000000 22 C 2.175215 0.000000 23 H 2.630703 1.093647 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074072 1.289526 0.090037 2 6 0 -1.073714 -1.289798 0.090168 3 6 0 0.102892 0.774234 -0.751343 4 1 0 0.026756 1.181691 -1.793193 5 6 0 0.103097 -0.774391 -0.751210 6 1 0 0.027071 -1.182035 -1.793008 7 1 0 -1.064492 -2.407214 0.128964 8 1 0 -1.065042 2.406930 0.128636 9 6 0 -2.353862 -0.763415 -0.577959 10 1 0 -2.416042 -1.153695 -1.625104 11 1 0 -3.241831 -1.151585 -0.017946 12 6 0 -2.354142 0.762941 -0.577823 13 1 0 -2.417039 1.153550 -1.624786 14 1 0 -3.241875 1.150637 -0.017155 15 6 0 1.453629 1.142734 -0.182715 16 6 0 1.453945 -1.142433 -0.182526 17 8 0 2.205111 0.000296 0.108167 18 8 0 2.001466 2.209615 0.039769 19 8 0 2.002332 -2.209077 0.039700 20 6 0 -0.994398 0.671872 1.457576 21 1 0 -0.948741 1.315296 2.340732 22 6 0 -0.993898 -0.672075 1.457626 23 1 0 -0.946895 -1.315406 2.340791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073933 0.8808259 0.6588364 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0988335029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\CisEndo\OptFreq_Endo_Min_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 0.000026 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170775913 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007856 -0.000004567 -0.000012118 2 6 -0.000007990 0.000017329 0.000039975 3 6 -0.000017937 -0.000011365 0.000020908 4 1 0.000016416 -0.000004026 0.000004382 5 6 0.000011462 -0.000001544 -0.000017765 6 1 0.000006012 0.000013235 -0.000004891 7 1 0.000007177 0.000006216 0.000007089 8 1 0.000001381 -0.000016241 -0.000005035 9 6 -0.000020380 0.000007360 -0.000022679 10 1 0.000004383 0.000020139 0.000005046 11 1 -0.000005900 -0.000001869 -0.000017970 12 6 -0.000018017 0.000013153 0.000006065 13 1 0.000019195 0.000002417 -0.000001384 14 1 0.000001206 -0.000006515 0.000020102 15 6 -0.000013340 -0.000009008 0.000047519 16 6 0.000040523 -0.000007062 0.000021547 17 8 -0.000008472 0.000005616 -0.000034775 18 8 0.000005921 -0.000016248 -0.000026979 19 8 -0.000031734 0.000016791 -0.000016683 20 6 -0.000000506 0.000031168 -0.000022454 21 1 -0.000003983 -0.000012197 -0.000014305 22 6 0.000029116 -0.000045976 -0.000003607 23 1 -0.000006676 0.000003194 0.000028012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047519 RMS 0.000017813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037798 RMS 0.000009535 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 10 9 11 12 13 14 15 16 DE= -1.82D-06 DEPred=-1.99D-06 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 4.9348D-01 4.0675D-02 Trust test= 9.14D-01 RLast= 1.36D-02 DXMaxT set to 2.93D-01 ITU= 1 -1 1 0 1 0 -1 0 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00252 0.00450 0.00710 0.00974 0.01480 Eigenvalues --- 0.01686 0.02016 0.02484 0.02749 0.03114 Eigenvalues --- 0.03350 0.03859 0.04415 0.04527 0.04753 Eigenvalues --- 0.04893 0.04971 0.04992 0.05034 0.05302 Eigenvalues --- 0.05560 0.06360 0.07442 0.07863 0.07988 Eigenvalues --- 0.08089 0.08351 0.08967 0.09713 0.10485 Eigenvalues --- 0.12268 0.15443 0.16061 0.16314 0.18674 Eigenvalues --- 0.21244 0.22278 0.24312 0.24938 0.25069 Eigenvalues --- 0.26422 0.26766 0.27735 0.27951 0.28260 Eigenvalues --- 0.29358 0.30572 0.35924 0.36511 0.36827 Eigenvalues --- 0.37094 0.37128 0.37210 0.37222 0.37231 Eigenvalues --- 0.37241 0.37317 0.37892 0.39094 0.43663 Eigenvalues --- 0.62294 0.80356 0.99625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.80140095D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.66570 0.15977 0.14327 0.02440 0.00687 Iteration 1 RMS(Cart)= 0.00025480 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90225 -0.00002 0.00000 -0.00010 -0.00010 2.90215 R2 2.11292 0.00002 0.00005 0.00000 0.00005 2.11296 R3 2.90423 0.00003 0.00005 0.00005 0.00011 2.90433 R4 2.83963 -0.00001 -0.00003 0.00001 -0.00002 2.83960 R5 2.90209 0.00003 -0.00002 0.00011 0.00008 2.90218 R6 2.11295 0.00000 0.00006 -0.00005 0.00001 2.11296 R7 2.90444 -0.00004 -0.00003 -0.00013 -0.00016 2.90428 R8 2.83956 0.00001 0.00009 -0.00007 0.00002 2.83957 R9 2.11891 0.00002 0.00004 0.00000 0.00004 2.11895 R10 2.92648 0.00002 0.00012 -0.00010 0.00002 2.92650 R11 2.85569 0.00001 0.00001 -0.00003 -0.00001 2.85568 R12 2.11893 0.00001 0.00007 -0.00003 0.00004 2.11897 R13 2.85571 0.00000 0.00005 -0.00007 -0.00003 2.85568 R14 2.11506 0.00002 0.00003 0.00001 0.00004 2.11510 R15 2.11513 -0.00001 0.00002 -0.00002 -0.00001 2.11512 R16 2.88439 0.00002 0.00003 -0.00001 0.00002 2.88442 R17 2.11503 0.00002 0.00004 0.00003 0.00007 2.11509 R18 2.11508 0.00002 0.00006 -0.00001 0.00005 2.11513 R19 2.64190 0.00002 0.00001 0.00001 0.00002 2.64193 R20 2.30505 0.00003 0.00000 0.00003 0.00003 2.30507 R21 2.64196 0.00001 0.00001 -0.00002 0.00000 2.64196 R22 2.30503 0.00004 0.00000 0.00004 0.00003 2.30507 R23 2.06667 0.00001 0.00002 0.00003 0.00004 2.06672 R24 2.53969 -0.00002 0.00004 -0.00011 -0.00007 2.53962 R25 2.06669 0.00001 0.00002 0.00001 0.00002 2.06672 A1 1.92627 0.00000 0.00007 -0.00006 0.00001 1.92628 A2 1.86009 0.00000 -0.00002 -0.00004 -0.00007 1.86002 A3 1.89656 0.00000 -0.00008 -0.00002 -0.00010 1.89646 A4 1.94352 0.00001 -0.00001 0.00006 0.00005 1.94357 A5 1.95944 0.00000 -0.00001 0.00000 -0.00001 1.95943 A6 1.87424 0.00000 0.00006 0.00005 0.00011 1.87435 A7 1.92633 0.00000 0.00000 0.00003 0.00002 1.92635 A8 1.85995 0.00001 0.00011 -0.00001 0.00010 1.86006 A9 1.89644 -0.00001 -0.00001 0.00003 0.00002 1.89645 A10 1.94359 -0.00001 -0.00003 -0.00003 -0.00006 1.94353 A11 1.95932 0.00001 0.00008 -0.00001 0.00007 1.95939 A12 1.87449 0.00000 -0.00015 0.00000 -0.00015 1.87434 A13 1.91248 0.00000 -0.00006 0.00005 -0.00001 1.91247 A14 1.91301 0.00001 0.00001 -0.00002 -0.00001 1.91300 A15 1.97908 -0.00001 -0.00003 0.00001 -0.00002 1.97906 A16 1.94279 0.00000 0.00005 -0.00002 0.00004 1.94283 A17 1.89833 0.00000 0.00006 -0.00006 0.00001 1.89834 A18 1.81698 0.00000 -0.00004 0.00004 0.00000 1.81698 A19 1.91299 -0.00001 0.00001 0.00002 0.00002 1.91302 A20 1.91247 0.00000 0.00016 -0.00009 0.00006 1.91253 A21 1.97913 0.00001 -0.00002 -0.00002 -0.00004 1.97909 A22 1.94278 0.00001 0.00001 0.00002 0.00003 1.94281 A23 1.81697 0.00000 -0.00001 0.00000 -0.00001 1.81696 A24 1.89833 0.00000 -0.00016 0.00009 -0.00007 1.89826 A25 1.91087 0.00000 0.00012 -0.00003 0.00010 1.91097 A26 1.90129 -0.00001 -0.00014 -0.00006 -0.00020 1.90109 A27 1.92048 0.00001 0.00000 -0.00003 -0.00003 1.92045 A28 1.87874 0.00000 0.00001 -0.00001 0.00000 1.87874 A29 1.92706 0.00001 0.00000 0.00012 0.00012 1.92718 A30 1.92476 0.00000 -0.00001 0.00001 0.00000 1.92476 A31 1.92040 -0.00001 0.00004 0.00001 0.00005 1.92045 A32 1.91106 0.00000 -0.00009 0.00001 -0.00007 1.91098 A33 1.90102 0.00000 0.00007 0.00001 0.00008 1.90110 A34 1.92722 0.00000 -0.00004 0.00002 -0.00002 1.92720 A35 1.92472 0.00000 0.00002 -0.00002 0.00000 1.92471 A36 1.87877 0.00000 0.00000 -0.00004 -0.00004 1.87873 A37 1.93851 0.00000 0.00004 -0.00003 0.00000 1.93852 A38 2.32316 0.00002 0.00002 0.00006 0.00008 2.32324 A39 2.02125 -0.00002 -0.00006 -0.00003 -0.00009 2.02116 A40 1.93849 0.00001 0.00000 0.00002 0.00002 1.93852 A41 2.32323 0.00000 0.00006 -0.00001 0.00005 2.32328 A42 2.02119 -0.00001 -0.00006 -0.00001 -0.00006 2.02112 A43 1.91331 -0.00001 0.00000 -0.00002 -0.00002 1.91329 A44 2.08899 0.00000 -0.00001 0.00000 -0.00001 2.08897 A45 1.99445 0.00000 -0.00001 0.00000 0.00000 1.99445 A46 2.19974 0.00000 0.00002 -0.00001 0.00001 2.19975 A47 1.99439 0.00001 0.00004 0.00001 0.00005 1.99445 A48 2.08904 -0.00001 -0.00003 -0.00005 -0.00007 2.08897 A49 2.19974 0.00000 -0.00002 0.00004 0.00002 2.19976 D1 -1.03998 0.00000 0.00005 -0.00003 0.00002 -1.03996 D2 3.10646 0.00000 0.00001 -0.00003 -0.00001 3.10645 D3 1.08455 0.00000 0.00007 -0.00006 0.00001 1.08456 D4 1.07272 0.00001 0.00006 -0.00001 0.00005 1.07277 D5 -1.06401 0.00000 0.00002 -0.00001 0.00001 -1.06400 D6 -3.08593 0.00001 0.00008 -0.00005 0.00003 -3.08590 D7 3.08759 0.00000 0.00007 0.00002 0.00009 3.08768 D8 0.95085 0.00000 0.00003 0.00002 0.00006 0.95091 D9 -1.07107 0.00000 0.00009 -0.00001 0.00008 -1.07099 D10 1.06863 0.00000 0.00006 0.00011 0.00018 1.06880 D11 -1.05260 0.00000 0.00015 0.00007 0.00021 -1.05239 D12 -3.10283 0.00000 0.00015 0.00010 0.00025 -3.10258 D13 -3.11291 0.00000 0.00012 0.00005 0.00018 -3.11273 D14 1.04905 0.00000 0.00021 0.00001 0.00022 1.04927 D15 -1.00119 0.00000 0.00021 0.00004 0.00025 -1.00093 D16 -0.96121 0.00000 0.00014 0.00013 0.00027 -0.96094 D17 -3.08244 0.00000 0.00023 0.00008 0.00031 -3.08213 D18 1.15051 0.00000 0.00023 0.00011 0.00035 1.15086 D19 2.14826 -0.00001 -0.00043 -0.00007 -0.00049 2.14777 D20 -0.99901 -0.00001 -0.00024 -0.00019 -0.00044 -0.99945 D21 0.01263 0.00000 -0.00045 0.00002 -0.00043 0.01220 D22 -3.13465 -0.00001 -0.00027 -0.00011 -0.00038 -3.13502 D23 -2.12925 -0.00001 -0.00047 -0.00010 -0.00056 -2.12982 D24 1.00665 -0.00001 -0.00028 -0.00022 -0.00051 1.00615 D25 -3.10652 0.00000 -0.00006 0.00002 -0.00004 -3.10655 D26 1.03997 0.00000 -0.00019 0.00005 -0.00013 1.03984 D27 -1.08459 0.00000 -0.00008 0.00002 -0.00006 -1.08465 D28 1.06393 0.00000 -0.00009 0.00005 -0.00004 1.06389 D29 -1.07277 0.00000 -0.00022 0.00008 -0.00013 -1.07290 D30 3.08586 0.00000 -0.00011 0.00005 -0.00006 3.08580 D31 -0.95110 0.00001 0.00003 0.00005 0.00008 -0.95102 D32 -3.08780 0.00000 -0.00009 0.00007 -0.00002 -3.08782 D33 1.07083 0.00000 0.00002 0.00004 0.00006 1.07088 D34 1.05192 0.00001 0.00025 0.00018 0.00042 1.05235 D35 3.10217 0.00000 0.00025 0.00011 0.00036 3.10254 D36 -1.06903 0.00000 0.00016 0.00006 0.00023 -1.06880 D37 -1.04975 0.00000 0.00020 0.00017 0.00037 -1.04939 D38 1.00050 0.00000 0.00021 0.00010 0.00031 1.00080 D39 3.11248 -0.00001 0.00011 0.00006 0.00017 3.11265 D40 3.08168 0.00000 0.00022 0.00020 0.00042 3.08210 D41 -1.15126 -0.00001 0.00022 0.00013 0.00036 -1.15090 D42 0.96073 -0.00001 0.00013 0.00009 0.00022 0.96095 D43 0.99975 -0.00001 -0.00022 -0.00021 -0.00043 0.99932 D44 -2.14703 -0.00001 -0.00069 -0.00022 -0.00091 -2.14794 D45 3.13529 0.00000 -0.00018 -0.00016 -0.00034 3.13495 D46 -0.01149 0.00000 -0.00064 -0.00018 -0.00082 -0.01231 D47 -1.00583 -0.00001 -0.00027 -0.00021 -0.00048 -1.00631 D48 2.13058 -0.00001 -0.00074 -0.00022 -0.00096 2.12962 D49 0.00004 0.00001 0.00005 0.00000 0.00005 0.00009 D50 2.11859 0.00000 0.00026 -0.00010 0.00016 2.11875 D51 -2.12245 0.00000 0.00008 0.00001 0.00009 -2.12235 D52 -2.11854 0.00000 0.00008 -0.00004 0.00005 -2.11850 D53 0.00000 0.00000 0.00029 -0.00013 0.00016 0.00016 D54 2.04215 0.00000 0.00011 -0.00002 0.00009 2.04224 D55 2.12248 0.00000 0.00000 0.00002 0.00002 2.12250 D56 -2.04216 0.00000 0.00021 -0.00008 0.00013 -2.04202 D57 -0.00001 0.00000 0.00003 0.00003 0.00006 0.00005 D58 2.09598 0.00001 0.00007 0.00001 0.00008 2.09606 D59 -1.07204 0.00000 0.00000 -0.00019 -0.00019 -1.07224 D60 -2.05478 0.00000 0.00002 0.00003 0.00006 -2.05473 D61 1.06038 -0.00001 -0.00005 -0.00017 -0.00022 1.06016 D62 0.01803 0.00000 0.00009 0.00001 0.00010 0.01813 D63 3.13319 -0.00001 0.00002 -0.00020 -0.00017 3.13302 D64 -2.09597 0.00001 -0.00014 -0.00007 -0.00021 -2.09618 D65 1.07260 0.00000 -0.00034 -0.00014 -0.00048 1.07213 D66 -0.01801 0.00000 -0.00015 -0.00006 -0.00021 -0.01822 D67 -3.13263 -0.00001 -0.00035 -0.00013 -0.00048 -3.13310 D68 2.05478 0.00001 -0.00021 0.00000 -0.00021 2.05457 D69 -1.05984 0.00000 -0.00041 -0.00007 -0.00048 -1.06031 D70 0.00026 0.00000 -0.00016 -0.00007 -0.00023 0.00003 D71 2.11181 0.00000 -0.00027 -0.00003 -0.00030 2.11151 D72 -2.09719 0.00000 -0.00028 -0.00008 -0.00036 -2.09755 D73 -2.11100 0.00000 -0.00032 -0.00010 -0.00042 -2.11142 D74 0.00055 0.00000 -0.00043 -0.00006 -0.00049 0.00006 D75 2.07473 0.00000 -0.00044 -0.00011 -0.00055 2.07419 D76 2.09811 -0.00001 -0.00033 -0.00016 -0.00049 2.09762 D77 -2.07352 -0.00001 -0.00044 -0.00012 -0.00057 -2.07409 D78 0.00066 -0.00001 -0.00045 -0.00017 -0.00062 0.00004 D79 -0.03033 0.00000 -0.00019 -0.00005 -0.00024 -0.03057 D80 3.13269 0.00000 -0.00014 0.00012 -0.00002 3.13267 D81 0.03033 0.00000 0.00021 0.00007 0.00028 0.03061 D82 -3.13314 0.00001 0.00038 0.00012 0.00050 -3.13264 D83 -0.00044 0.00001 0.00032 0.00022 0.00054 0.00010 D84 -3.13647 0.00001 0.00082 0.00023 0.00106 -3.13541 D85 3.13504 0.00000 0.00052 0.00008 0.00060 3.13565 D86 -0.00098 0.00001 0.00102 0.00010 0.00112 0.00014 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001884 0.001800 NO RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-8.871495D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793253 0.036898 0.057188 2 6 0 -0.311952 2.367069 0.013614 3 6 0 1.328373 0.838803 -1.138273 4 1 0 2.444626 0.918421 -1.067859 5 6 0 0.664754 2.237802 -1.164484 6 1 0 1.431711 3.053848 -1.108036 7 1 0 -0.825760 3.359775 -0.013879 8 1 0 1.237072 -0.989328 0.067404 9 6 0 0.521846 2.203717 1.294274 10 1 0 1.300826 3.006251 1.337622 11 1 0 -0.147491 2.332319 2.182091 12 6 0 1.175855 0.824801 1.320084 13 1 0 2.289468 0.921759 1.376702 14 1 0 0.838916 0.252461 2.221018 15 6 0 0.967451 0.234881 -2.475664 16 6 0 -0.011849 2.299202 -2.514315 17 8 0 0.212470 1.127159 -3.242722 18 8 0 1.221565 -0.835311 -3.002930 19 8 0 -0.672074 3.156285 -3.077695 20 6 0 -0.707305 0.007594 -0.016550 21 1 0 -1.229777 -0.952877 -0.041264 22 6 0 -1.283142 1.221676 -0.039179 23 1 0 -2.356984 1.423700 -0.085440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.579356 0.000000 3 C 1.535751 2.520536 0.000000 4 H 2.183997 3.296496 1.121302 0.000000 5 C 2.520511 1.535767 1.548636 2.217667 0.000000 6 H 3.296568 2.184061 2.217660 2.363823 1.121312 7 H 3.696995 1.118133 3.501406 4.215033 2.191882 8 H 1.118131 3.696994 2.191815 2.527155 3.501351 9 C 2.509811 1.536878 2.903577 3.305864 2.463144 10 H 3.273255 2.182338 3.290690 3.384324 2.693629 11 H 3.266370 2.174982 3.928559 4.390940 3.445032 12 C 1.536907 2.509785 2.463123 2.705700 2.903596 13 H 2.182375 3.273273 2.693638 2.449482 3.290790 14 H 2.175020 3.266296 3.445025 3.720015 3.928554 15 C 2.546543 3.518466 1.511159 2.152019 2.412988 16 C 3.518357 2.546585 2.412975 3.167501 1.511160 17 O 3.523547 3.523652 2.399395 3.123479 2.399408 18 O 3.210688 4.659018 2.508189 2.883740 3.624078 19 O 4.658890 3.210723 3.624068 4.331431 2.508205 20 C 1.502654 2.392559 2.468431 3.445217 2.859043 21 H 2.254328 3.444917 3.310238 4.249339 3.877022 22 C 2.392572 1.502638 2.859126 3.878968 2.468424 23 H 3.444932 2.254310 3.877166 4.927059 3.310287 6 7 8 9 10 6 H 0.000000 7 H 2.527240 0.000000 8 H 4.215069 4.814206 0.000000 9 C 2.705858 2.205398 3.494609 0.000000 10 H 2.449620 2.544386 4.193110 1.119263 0.000000 11 H 3.720137 2.517539 4.173997 1.119272 1.806913 12 C 3.306036 3.494569 2.205452 1.526368 2.185097 13 H 3.384593 4.193124 2.544417 2.185108 2.307390 14 H 4.391101 4.173884 2.517662 2.183296 2.928670 15 C 3.167415 4.363594 2.835238 4.276367 4.725757 16 C 2.151971 2.835392 4.363427 3.846986 4.130430 17 O 3.123390 4.060532 4.060327 4.673224 5.069029 18 O 4.331321 5.542987 3.074233 5.309544 5.796919 19 O 2.883741 3.074409 5.542796 4.631085 4.838374 20 C 3.878968 3.354275 2.186664 2.837610 3.854648 21 H 4.927003 4.331622 2.469510 3.849147 4.896935 22 C 3.445248 2.186620 3.354306 2.449589 3.428874 23 H 4.249387 2.469445 4.331662 3.286290 4.231920 11 12 13 14 15 11 H 0.000000 12 C 2.183326 0.000000 13 H 2.928669 1.119260 0.000000 14 H 2.302243 1.119278 1.806912 0.000000 15 C 5.228482 3.846965 4.130407 4.698473 0.000000 16 C 4.698481 4.276343 4.725826 5.228415 2.285157 17 O 5.568715 4.673192 5.069043 5.568661 1.398047 18 O 6.228373 4.631037 4.838274 5.349701 1.219793 19 O 5.349716 5.309530 5.797025 6.228293 3.403687 20 C 3.248347 2.449634 3.428921 2.730836 2.983908 21 H 4.111832 3.286407 4.232018 3.293972 3.487819 22 C 2.730801 2.837564 3.854635 3.248230 3.460547 23 H 3.293804 3.849042 4.896869 4.111608 4.263605 16 17 18 19 20 16 C 0.000000 17 O 1.398063 0.000000 18 O 3.403708 2.219699 0.000000 19 O 1.219789 2.219685 4.418631 0.000000 20 C 3.460340 3.536608 3.653695 4.391595 0.000000 21 H 4.263255 4.081171 3.846343 5.139665 1.093660 22 C 2.983881 3.536732 4.391875 3.653586 1.343911 23 H 3.487922 4.081478 5.140125 3.846344 2.175211 21 22 23 21 H 0.000000 22 C 2.175209 0.000000 23 H 2.630716 1.093660 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073796 1.289703 0.090192 2 6 0 -1.073980 -1.289652 0.089972 3 6 0 0.103005 0.774349 -0.751283 4 1 0 0.026896 1.182000 -1.793082 5 6 0 0.102946 -0.774288 -0.751351 6 1 0 0.026973 -1.181823 -1.793217 7 1 0 -1.064973 -2.407082 0.128590 8 1 0 -1.064586 2.407124 0.128961 9 6 0 -2.354058 -0.763032 -0.577907 10 1 0 -2.416700 -1.153432 -1.625005 11 1 0 -3.241874 -1.150995 -0.017517 12 6 0 -2.353973 0.763336 -0.577764 13 1 0 -2.416637 1.153958 -1.624775 14 1 0 -3.241744 1.151248 -0.017254 15 6 0 1.453810 1.142542 -0.182633 16 6 0 1.453697 -1.142615 -0.182658 17 8 0 2.205162 -0.000068 0.107970 18 8 0 2.001980 2.209264 0.039873 19 8 0 2.001790 -2.209367 0.039871 20 6 0 -0.993991 0.671848 1.457619 21 1 0 -0.947676 1.315165 2.340846 22 6 0 -0.994160 -0.672063 1.457501 23 1 0 -0.948130 -1.315551 2.340618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074145 0.8808340 0.6588403 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0992809606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\CisEndo\OptFreq_Endo_Min_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 -0.000005 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170843448 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002825 -0.000005516 0.000010316 2 6 -0.000003842 0.000015491 -0.000003430 3 6 0.000004413 0.000002492 0.000000629 4 1 0.000004302 -0.000000021 -0.000001523 5 6 0.000004981 0.000011949 -0.000000405 6 1 -0.000003105 0.000000180 0.000006367 7 1 0.000003582 0.000000107 -0.000005135 8 1 -0.000002771 0.000000796 0.000003202 9 6 0.000013414 0.000000328 0.000005971 10 1 -0.000001099 -0.000001993 0.000000655 11 1 0.000002090 -0.000001614 0.000002736 12 6 -0.000006003 -0.000004692 0.000005469 13 1 -0.000002409 0.000000362 -0.000002010 14 1 0.000002178 0.000000491 -0.000002221 15 6 0.000011122 -0.000016310 -0.000002022 16 6 -0.000007336 0.000008441 -0.000005480 17 8 -0.000007971 0.000000194 -0.000014876 18 8 -0.000001375 0.000001316 0.000000703 19 8 -0.000001817 0.000003995 0.000001036 20 6 0.000006148 -0.000021086 0.000004546 21 1 0.000000754 0.000000440 0.000002088 22 6 -0.000018124 0.000005445 -0.000002678 23 1 0.000000044 -0.000000794 -0.000003938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021086 RMS 0.000006399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018596 RMS 0.000003931 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 10 9 11 12 13 14 15 16 17 DE= -6.75D-08 DEPred=-8.87D-08 R= 7.61D-01 Trust test= 7.61D-01 RLast= 3.55D-03 DXMaxT set to 2.93D-01 ITU= 0 1 -1 1 0 1 0 -1 0 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00242 0.00470 0.00713 0.01093 0.01491 Eigenvalues --- 0.01671 0.02022 0.02520 0.02751 0.03195 Eigenvalues --- 0.03346 0.03800 0.04413 0.04561 0.04775 Eigenvalues --- 0.04899 0.04986 0.05019 0.05037 0.05370 Eigenvalues --- 0.05585 0.06352 0.07433 0.07897 0.08013 Eigenvalues --- 0.08124 0.08342 0.08973 0.09721 0.10489 Eigenvalues --- 0.12252 0.15524 0.16064 0.16212 0.18770 Eigenvalues --- 0.21364 0.22390 0.24634 0.24879 0.25113 Eigenvalues --- 0.26576 0.27318 0.27780 0.28224 0.28600 Eigenvalues --- 0.29318 0.30657 0.35498 0.36485 0.36837 Eigenvalues --- 0.37100 0.37139 0.37161 0.37217 0.37231 Eigenvalues --- 0.37252 0.37368 0.37659 0.38891 0.44386 Eigenvalues --- 0.62720 0.80367 0.99794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.63296954D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.72657 0.20131 0.03864 0.02822 0.00526 Iteration 1 RMS(Cart)= 0.00006577 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90215 0.00002 0.00003 0.00002 0.00005 2.90220 R2 2.11296 0.00000 0.00000 0.00000 0.00000 2.11296 R3 2.90433 0.00000 -0.00002 0.00001 -0.00001 2.90432 R4 2.83960 0.00000 0.00000 0.00000 0.00000 2.83960 R5 2.90218 0.00000 -0.00003 0.00003 0.00001 2.90218 R6 2.11296 0.00000 0.00001 -0.00001 0.00000 2.11296 R7 2.90428 0.00002 0.00004 0.00000 0.00004 2.90432 R8 2.83957 0.00002 0.00001 0.00003 0.00004 2.83962 R9 2.11895 0.00000 0.00000 0.00001 0.00001 2.11896 R10 2.92650 0.00001 0.00002 0.00001 0.00003 2.92653 R11 2.85568 0.00001 0.00001 0.00003 0.00004 2.85571 R12 2.11897 0.00000 0.00000 -0.00001 0.00000 2.11897 R13 2.85568 0.00001 0.00002 0.00001 0.00003 2.85571 R14 2.11510 0.00000 0.00000 0.00000 -0.00001 2.11509 R15 2.11512 0.00000 0.00001 -0.00001 0.00000 2.11512 R16 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R17 2.11509 0.00000 -0.00001 0.00001 0.00000 2.11509 R18 2.11513 0.00000 0.00000 -0.00001 -0.00001 2.11512 R19 2.64193 0.00002 0.00000 0.00004 0.00004 2.64196 R20 2.30507 0.00000 -0.00001 0.00001 0.00000 2.30507 R21 2.64196 0.00001 0.00000 0.00002 0.00003 2.64198 R22 2.30507 0.00000 -0.00001 0.00001 0.00000 2.30507 R23 2.06672 0.00000 -0.00001 0.00000 0.00000 2.06671 R24 2.53962 0.00002 0.00003 0.00000 0.00003 2.53965 R25 2.06672 0.00000 0.00000 0.00000 0.00000 2.06671 A1 1.92628 0.00000 0.00001 0.00001 0.00002 1.92630 A2 1.86002 0.00000 0.00002 -0.00001 0.00001 1.86003 A3 1.89646 0.00000 0.00001 -0.00001 0.00000 1.89646 A4 1.94357 0.00000 -0.00002 0.00001 -0.00001 1.94356 A5 1.95943 0.00000 0.00000 -0.00002 -0.00002 1.95941 A6 1.87435 0.00000 -0.00002 0.00002 0.00000 1.87435 A7 1.92635 0.00000 -0.00001 -0.00004 -0.00004 1.92631 A8 1.86006 0.00000 -0.00001 -0.00001 -0.00002 1.86004 A9 1.89645 0.00000 -0.00001 0.00001 0.00001 1.89646 A10 1.94353 0.00000 0.00001 0.00001 0.00002 1.94355 A11 1.95939 0.00000 0.00000 0.00003 0.00002 1.95941 A12 1.87434 0.00000 0.00001 0.00000 0.00001 1.87435 A13 1.91247 0.00000 -0.00001 0.00001 0.00000 1.91248 A14 1.91300 0.00000 0.00001 0.00000 0.00001 1.91301 A15 1.97906 0.00000 0.00000 0.00002 0.00002 1.97907 A16 1.94283 0.00000 0.00000 0.00000 0.00000 1.94283 A17 1.89834 0.00000 0.00001 -0.00003 -0.00002 1.89832 A18 1.81698 0.00000 -0.00001 0.00000 -0.00001 1.81697 A19 1.91302 0.00000 -0.00001 0.00000 -0.00001 1.91301 A20 1.91253 0.00000 0.00001 -0.00005 -0.00004 1.91249 A21 1.97909 0.00000 0.00001 -0.00002 -0.00002 1.97907 A22 1.94281 0.00000 0.00000 0.00003 0.00002 1.94283 A23 1.81696 0.00000 0.00000 0.00001 0.00001 1.81697 A24 1.89826 0.00000 -0.00001 0.00006 0.00004 1.89830 A25 1.91097 0.00000 0.00000 0.00001 0.00001 1.91097 A26 1.90109 0.00000 0.00003 -0.00001 0.00001 1.90110 A27 1.92045 0.00000 0.00001 -0.00001 0.00000 1.92045 A28 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A29 1.92718 0.00000 -0.00004 0.00004 0.00000 1.92719 A30 1.92476 0.00000 0.00000 -0.00002 -0.00002 1.92474 A31 1.92045 0.00000 0.00000 0.00001 0.00000 1.92045 A32 1.91098 0.00000 0.00000 -0.00002 -0.00002 1.91096 A33 1.90110 0.00000 -0.00001 0.00002 0.00001 1.90111 A34 1.92720 0.00000 0.00000 -0.00002 -0.00002 1.92718 A35 1.92471 0.00000 0.00000 0.00002 0.00002 1.92474 A36 1.87873 0.00000 0.00001 -0.00001 0.00000 1.87873 A37 1.93852 0.00000 0.00001 0.00000 0.00000 1.93852 A38 2.32324 0.00000 -0.00002 0.00001 0.00000 2.32324 A39 2.02116 0.00000 0.00001 -0.00001 0.00000 2.02116 A40 1.93852 0.00000 -0.00001 0.00001 0.00000 1.93851 A41 2.32328 0.00000 0.00000 -0.00002 -0.00002 2.32326 A42 2.02112 0.00000 0.00001 0.00002 0.00002 2.02115 A43 1.91329 0.00000 0.00001 -0.00001 0.00000 1.91329 A44 2.08897 0.00000 0.00000 0.00000 0.00000 2.08898 A45 1.99445 0.00000 0.00000 0.00000 0.00000 1.99444 A46 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 A47 1.99445 0.00000 0.00000 0.00000 0.00000 1.99444 A48 2.08897 0.00000 0.00001 0.00000 0.00001 2.08898 A49 2.19976 0.00000 -0.00001 0.00000 -0.00001 2.19974 D1 -1.03996 0.00000 0.00002 0.00004 0.00006 -1.03990 D2 3.10645 0.00000 0.00001 0.00004 0.00005 3.10650 D3 1.08456 0.00000 0.00002 0.00003 0.00005 1.08460 D4 1.07277 0.00000 0.00001 0.00005 0.00007 1.07283 D5 -1.06400 0.00000 0.00001 0.00005 0.00006 -1.06394 D6 -3.08590 0.00000 0.00002 0.00004 0.00005 -3.08584 D7 3.08768 0.00000 0.00000 0.00007 0.00007 3.08774 D8 0.95091 0.00000 0.00000 0.00006 0.00006 0.95097 D9 -1.07099 0.00000 0.00001 0.00005 0.00006 -1.07093 D10 1.06880 0.00000 -0.00004 0.00004 0.00000 1.06880 D11 -1.05239 0.00000 -0.00004 0.00007 0.00004 -1.05235 D12 -3.10258 0.00000 -0.00004 0.00008 0.00004 -3.10254 D13 -3.11273 0.00000 -0.00003 0.00006 0.00003 -3.11271 D14 1.04927 0.00000 -0.00002 0.00009 0.00007 1.04933 D15 -1.00093 0.00000 -0.00003 0.00010 0.00007 -1.00086 D16 -0.96094 0.00000 -0.00005 0.00004 -0.00001 -0.96095 D17 -3.08213 0.00000 -0.00004 0.00007 0.00003 -3.08210 D18 1.15086 0.00000 -0.00005 0.00008 0.00003 1.15089 D19 2.14777 0.00000 0.00003 0.00002 0.00005 2.14782 D20 -0.99945 0.00000 0.00006 0.00000 0.00007 -0.99938 D21 0.01220 0.00000 0.00001 0.00003 0.00004 0.01224 D22 -3.13502 0.00000 0.00004 0.00000 0.00005 -3.13497 D23 -2.12982 0.00000 0.00004 0.00002 0.00006 -2.12975 D24 1.00615 0.00000 0.00008 0.00000 0.00008 1.00623 D25 -3.10655 0.00000 0.00001 0.00004 0.00005 -3.10651 D26 1.03984 0.00000 0.00001 0.00005 0.00005 1.03989 D27 -1.08465 0.00000 0.00001 0.00003 0.00004 -1.08460 D28 1.06389 0.00000 0.00000 0.00006 0.00006 1.06394 D29 -1.07290 0.00000 0.00000 0.00006 0.00006 -1.07284 D30 3.08580 0.00000 0.00000 0.00005 0.00005 3.08585 D31 -0.95102 0.00000 -0.00001 0.00006 0.00005 -0.95097 D32 -3.08782 0.00000 -0.00001 0.00007 0.00006 -3.08775 D33 1.07088 0.00000 0.00000 0.00005 0.00005 1.07093 D34 1.05235 0.00000 -0.00007 0.00008 0.00000 1.05235 D35 3.10254 0.00000 -0.00005 0.00007 0.00001 3.10255 D36 -1.06880 0.00000 -0.00003 0.00003 -0.00001 -1.06881 D37 -1.04939 0.00000 -0.00007 0.00012 0.00005 -1.04933 D38 1.00080 0.00000 -0.00005 0.00011 0.00006 1.00086 D39 3.11265 0.00000 -0.00003 0.00007 0.00004 3.11269 D40 3.08210 0.00000 -0.00008 0.00008 0.00001 3.08210 D41 -1.15090 0.00000 -0.00006 0.00008 0.00001 -1.15089 D42 0.96095 0.00000 -0.00004 0.00003 -0.00001 0.96094 D43 0.99932 0.00000 0.00007 0.00001 0.00007 0.99939 D44 -2.14794 0.00000 0.00010 0.00002 0.00012 -2.14781 D45 3.13495 0.00000 0.00005 -0.00001 0.00004 3.13498 D46 -0.01231 0.00000 0.00009 0.00000 0.00009 -0.01222 D47 -1.00631 0.00000 0.00007 0.00001 0.00009 -1.00623 D48 2.12962 0.00000 0.00011 0.00002 0.00014 2.12975 D49 0.00009 0.00000 -0.00001 -0.00008 -0.00009 0.00001 D50 2.11875 0.00000 0.00000 -0.00013 -0.00013 2.11862 D51 -2.12235 0.00000 -0.00002 -0.00005 -0.00007 -2.12242 D52 -2.11850 0.00000 -0.00001 -0.00009 -0.00010 -2.11860 D53 0.00016 0.00000 0.00000 -0.00014 -0.00014 0.00002 D54 2.04224 0.00000 -0.00002 -0.00006 -0.00008 2.04216 D55 2.12250 0.00000 -0.00002 -0.00005 -0.00007 2.12243 D56 -2.04202 0.00000 -0.00001 -0.00011 -0.00012 -2.04214 D57 0.00005 0.00000 -0.00002 -0.00003 -0.00005 0.00000 D58 2.09606 0.00000 0.00000 0.00005 0.00005 2.09610 D59 -1.07224 0.00000 0.00004 0.00002 0.00006 -1.07218 D60 -2.05473 0.00000 0.00000 0.00005 0.00005 -2.05468 D61 1.06016 0.00000 0.00003 0.00003 0.00006 1.06022 D62 0.01813 0.00000 0.00000 0.00003 0.00004 0.01816 D63 3.13302 0.00000 0.00004 0.00001 0.00005 3.13307 D64 -2.09618 0.00000 0.00004 0.00003 0.00007 -2.09611 D65 1.07213 0.00000 0.00002 0.00002 0.00004 1.07217 D66 -0.01822 0.00000 0.00004 0.00001 0.00005 -0.01817 D67 -3.13310 0.00000 0.00002 0.00000 0.00003 -3.13308 D68 2.05457 0.00000 0.00003 0.00007 0.00010 2.05467 D69 -1.06031 0.00000 0.00001 0.00006 0.00008 -1.06024 D70 0.00003 0.00000 0.00004 -0.00006 -0.00003 0.00000 D71 2.11151 0.00000 0.00003 -0.00010 -0.00006 2.11145 D72 -2.09755 0.00000 0.00004 -0.00010 -0.00006 -2.09761 D73 -2.11142 0.00000 0.00005 -0.00009 -0.00004 -2.11146 D74 0.00006 0.00000 0.00005 -0.00013 -0.00008 -0.00001 D75 2.07419 0.00000 0.00006 -0.00013 -0.00007 2.07412 D76 2.09762 0.00000 0.00008 -0.00010 -0.00002 2.09759 D77 -2.07409 0.00000 0.00007 -0.00013 -0.00006 -2.07415 D78 0.00004 0.00000 0.00008 -0.00014 -0.00006 -0.00002 D79 -0.03057 0.00000 0.00002 -0.00003 0.00000 -0.03058 D80 3.13267 0.00000 0.00000 -0.00001 -0.00001 3.13266 D81 0.03061 0.00000 -0.00004 0.00001 -0.00003 0.03058 D82 -3.13264 0.00000 -0.00003 0.00002 -0.00001 -3.13265 D83 0.00010 0.00000 -0.00008 -0.00003 -0.00010 0.00000 D84 -3.13541 0.00000 -0.00012 -0.00004 -0.00016 -3.13556 D85 3.13565 0.00000 -0.00004 -0.00005 -0.00009 3.13556 D86 0.00014 0.00000 -0.00008 -0.00006 -0.00014 -0.00001 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000357 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-5.671231D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5358 -DE/DX = 0.0 ! ! R2 R(1,8) 1.1181 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5369 -DE/DX = 0.0 ! ! R4 R(1,20) 1.5027 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5358 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1181 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5369 -DE/DX = 0.0 ! ! R8 R(2,22) 1.5026 -DE/DX = 0.0 ! ! R9 R(3,4) 1.1213 -DE/DX = 0.0 ! ! R10 R(3,5) 1.5486 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5112 -DE/DX = 0.0 ! ! R12 R(5,6) 1.1213 -DE/DX = 0.0 ! ! R13 R(5,16) 1.5112 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1193 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1193 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5264 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1193 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1193 -DE/DX = 0.0 ! ! R19 R(15,17) 1.398 -DE/DX = 0.0 ! ! R20 R(15,18) 1.2198 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3981 -DE/DX = 0.0 ! ! R22 R(16,19) 1.2198 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0937 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3439 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0937 -DE/DX = 0.0 ! ! A1 A(3,1,8) 110.3678 -DE/DX = 0.0 ! ! A2 A(3,1,12) 106.5713 -DE/DX = 0.0 ! ! A3 A(3,1,20) 108.6593 -DE/DX = 0.0 ! ! A4 A(8,1,12) 111.3582 -DE/DX = 0.0 ! ! A5 A(8,1,20) 112.2671 -DE/DX = 0.0 ! ! A6 A(12,1,20) 107.3925 -DE/DX = 0.0 ! ! A7 A(5,2,7) 110.3718 -DE/DX = 0.0 ! ! A8 A(5,2,9) 106.5733 -DE/DX = 0.0 ! ! A9 A(5,2,22) 108.6588 -DE/DX = 0.0 ! ! A10 A(7,2,9) 111.3558 -DE/DX = 0.0 ! ! A11 A(7,2,22) 112.2646 -DE/DX = 0.0 ! ! A12 A(9,2,22) 107.3919 -DE/DX = 0.0 ! ! A13 A(1,3,4) 109.5765 -DE/DX = 0.0 ! ! A14 A(1,3,5) 109.607 -DE/DX = 0.0 ! ! A15 A(1,3,15) 113.3916 -DE/DX = 0.0 ! ! A16 A(4,3,5) 111.3158 -DE/DX = 0.0 ! ! A17 A(4,3,15) 108.7666 -DE/DX = 0.0 ! ! A18 A(5,3,15) 104.105 -DE/DX = 0.0 ! ! A19 A(2,5,3) 109.6078 -DE/DX = 0.0 ! ! A20 A(2,5,6) 109.5798 -DE/DX = 0.0 ! ! A21 A(2,5,16) 113.3935 -DE/DX = 0.0 ! ! A22 A(3,5,6) 111.3146 -DE/DX = 0.0 ! ! A23 A(3,5,16) 104.1043 -DE/DX = 0.0 ! ! A24 A(6,5,16) 108.7623 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.4903 -DE/DX = 0.0 ! ! A26 A(2,9,11) 108.9244 -DE/DX = 0.0 ! ! A27 A(2,9,12) 110.0335 -DE/DX = 0.0 ! ! A28 A(10,9,11) 107.6437 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.4195 -DE/DX = 0.0 ! ! A30 A(11,9,12) 110.2806 -DE/DX = 0.0 ! ! A31 A(1,12,9) 110.0336 -DE/DX = 0.0 ! ! A32 A(1,12,13) 109.4913 -DE/DX = 0.0 ! ! A33 A(1,12,14) 108.9251 -DE/DX = 0.0 ! ! A34 A(9,12,13) 110.4206 -DE/DX = 0.0 ! ! A35 A(9,12,14) 110.278 -DE/DX = 0.0 ! ! A36 A(13,12,14) 107.6434 -DE/DX = 0.0 ! ! A37 A(3,15,17) 111.0687 -DE/DX = 0.0 ! ! A38 A(3,15,18) 133.1119 -DE/DX = 0.0 ! ! A39 A(17,15,18) 115.8039 -DE/DX = 0.0 ! ! A40 A(5,16,17) 111.0687 -DE/DX = 0.0 ! ! A41 A(5,16,19) 133.1139 -DE/DX = 0.0 ! ! A42 A(17,16,19) 115.8019 -DE/DX = 0.0 ! ! A43 A(15,17,16) 109.6235 -DE/DX = 0.0 ! ! A44 A(1,20,21) 119.6893 -DE/DX = 0.0 ! ! A45 A(1,20,22) 114.2733 -DE/DX = 0.0 ! ! A46 A(21,20,22) 126.0365 -DE/DX = 0.0 ! ! A47 A(2,22,20) 114.2733 -DE/DX = 0.0 ! ! A48 A(2,22,23) 119.689 -DE/DX = 0.0 ! ! A49 A(20,22,23) 126.0368 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -59.5855 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 177.9865 -DE/DX = 0.0 ! ! D3 D(8,1,3,15) 62.1405 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 61.4651 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -60.9628 -DE/DX = 0.0 ! ! D6 D(12,1,3,15) -176.8089 -DE/DX = 0.0 ! ! D7 D(20,1,3,4) 176.9108 -DE/DX = 0.0 ! ! D8 D(20,1,3,5) 54.4829 -DE/DX = 0.0 ! ! D9 D(20,1,3,15) -61.3632 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 61.2378 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -60.2972 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -177.7649 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) -178.3465 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 60.1185 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -57.3492 -DE/DX = 0.0 ! ! D16 D(20,1,12,9) -55.0581 -DE/DX = 0.0 ! ! D17 D(20,1,12,13) -176.5931 -DE/DX = 0.0 ! ! D18 D(20,1,12,14) 65.9392 -DE/DX = 0.0 ! ! D19 D(3,1,20,21) 123.0583 -DE/DX = 0.0 ! ! D20 D(3,1,20,22) -57.2643 -DE/DX = 0.0 ! ! D21 D(8,1,20,21) 0.699 -DE/DX = 0.0 ! ! D22 D(8,1,20,22) -179.6235 -DE/DX = 0.0 ! ! D23 D(12,1,20,21) -122.0294 -DE/DX = 0.0 ! ! D24 D(12,1,20,22) 57.648 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -177.9925 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) 59.5784 -DE/DX = 0.0 ! ! D27 D(7,2,5,16) -62.1457 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 60.9562 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -61.4729 -DE/DX = 0.0 ! ! D30 D(9,2,5,16) 176.803 -DE/DX = 0.0 ! ! D31 D(22,2,5,3) -54.4897 -DE/DX = 0.0 ! ! D32 D(22,2,5,6) -176.9188 -DE/DX = 0.0 ! ! D33 D(22,2,5,16) 61.3572 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 60.2952 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 177.7622 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -61.2377 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -60.1254 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 57.3417 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) 178.3417 -DE/DX = 0.0 ! ! D40 D(22,2,9,10) 176.5912 -DE/DX = 0.0 ! ! D41 D(22,2,9,11) -65.9417 -DE/DX = 0.0 ! ! D42 D(22,2,9,12) 55.0583 -DE/DX = 0.0 ! ! D43 D(5,2,22,20) 57.2567 -DE/DX = 0.0 ! ! D44 D(5,2,22,23) -123.0677 -DE/DX = 0.0 ! ! D45 D(7,2,22,20) 179.6191 -DE/DX = 0.0 ! ! D46 D(7,2,22,23) -0.7053 -DE/DX = 0.0 ! ! D47 D(9,2,22,20) -57.6574 -DE/DX = 0.0 ! ! D48 D(9,2,22,23) 122.0182 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) 0.0054 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) 121.3957 -DE/DX = 0.0 ! ! D51 D(1,3,5,16) -121.602 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) -121.3811 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) 0.0093 -DE/DX = 0.0 ! ! D54 D(4,3,5,16) 117.0116 -DE/DX = 0.0 ! ! D55 D(15,3,5,2) 121.6105 -DE/DX = 0.0 ! ! D56 D(15,3,5,6) -116.9992 -DE/DX = 0.0 ! ! D57 D(15,3,5,16) 0.0031 -DE/DX = 0.0 ! ! D58 D(1,3,15,17) 120.0953 -DE/DX = 0.0 ! ! D59 D(1,3,15,18) -61.4345 -DE/DX = 0.0 ! ! D60 D(4,3,15,17) -117.7272 -DE/DX = 0.0 ! ! D61 D(4,3,15,18) 60.743 -DE/DX = 0.0 ! ! D62 D(5,3,15,17) 1.0386 -DE/DX = 0.0 ! ! D63 D(5,3,15,18) 179.5088 -DE/DX = 0.0 ! ! D64 D(2,5,16,17) -120.1022 -DE/DX = 0.0 ! ! D65 D(2,5,16,19) 61.4283 -DE/DX = 0.0 ! ! D66 D(3,5,16,17) -1.044 -DE/DX = 0.0 ! ! D67 D(3,5,16,19) -179.5135 -DE/DX = 0.0 ! ! D68 D(6,5,16,17) 117.718 -DE/DX = 0.0 ! ! D69 D(6,5,16,19) -60.7515 -DE/DX = 0.0 ! ! D70 D(2,9,12,1) 0.0015 -DE/DX = 0.0 ! ! D71 D(2,9,12,13) 120.9806 -DE/DX = 0.0 ! ! D72 D(2,9,12,14) -120.1808 -DE/DX = 0.0 ! ! D73 D(10,9,12,1) -120.9755 -DE/DX = 0.0 ! ! D74 D(10,9,12,13) 0.0036 -DE/DX = 0.0 ! ! D75 D(10,9,12,14) 118.8422 -DE/DX = 0.0 ! ! D76 D(11,9,12,1) 120.1846 -DE/DX = 0.0 ! ! D77 D(11,9,12,13) -118.8363 -DE/DX = 0.0 ! ! D78 D(11,9,12,14) 0.0023 -DE/DX = 0.0 ! ! D79 D(3,15,17,16) -1.7516 -DE/DX = 0.0 ! ! D80 D(18,15,17,16) 179.4888 -DE/DX = 0.0 ! ! D81 D(5,16,17,15) 1.7538 -DE/DX = 0.0 ! ! D82 D(19,16,17,15) -179.4871 -DE/DX = 0.0 ! ! D83 D(1,20,22,2) 0.0059 -DE/DX = 0.0 ! ! D84 D(1,20,22,23) -179.6456 -DE/DX = 0.0 ! ! D85 D(21,20,22,2) 179.6593 -DE/DX = 0.0 ! ! D86 D(21,20,22,23) 0.0079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793253 0.036898 0.057188 2 6 0 -0.311952 2.367069 0.013614 3 6 0 1.328373 0.838803 -1.138273 4 1 0 2.444626 0.918421 -1.067859 5 6 0 0.664754 2.237802 -1.164484 6 1 0 1.431711 3.053848 -1.108036 7 1 0 -0.825760 3.359775 -0.013879 8 1 0 1.237072 -0.989328 0.067404 9 6 0 0.521846 2.203717 1.294274 10 1 0 1.300826 3.006251 1.337622 11 1 0 -0.147491 2.332319 2.182091 12 6 0 1.175855 0.824801 1.320084 13 1 0 2.289468 0.921759 1.376702 14 1 0 0.838916 0.252461 2.221018 15 6 0 0.967451 0.234881 -2.475664 16 6 0 -0.011849 2.299202 -2.514315 17 8 0 0.212470 1.127159 -3.242722 18 8 0 1.221565 -0.835311 -3.002930 19 8 0 -0.672074 3.156285 -3.077695 20 6 0 -0.707305 0.007594 -0.016550 21 1 0 -1.229777 -0.952877 -0.041264 22 6 0 -1.283142 1.221676 -0.039179 23 1 0 -2.356984 1.423700 -0.085440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.579356 0.000000 3 C 1.535751 2.520536 0.000000 4 H 2.183997 3.296496 1.121302 0.000000 5 C 2.520511 1.535767 1.548636 2.217667 0.000000 6 H 3.296568 2.184061 2.217660 2.363823 1.121312 7 H 3.696995 1.118133 3.501406 4.215033 2.191882 8 H 1.118131 3.696994 2.191815 2.527155 3.501351 9 C 2.509811 1.536878 2.903577 3.305864 2.463144 10 H 3.273255 2.182338 3.290690 3.384324 2.693629 11 H 3.266370 2.174982 3.928559 4.390940 3.445032 12 C 1.536907 2.509785 2.463123 2.705700 2.903596 13 H 2.182375 3.273273 2.693638 2.449482 3.290790 14 H 2.175020 3.266296 3.445025 3.720015 3.928554 15 C 2.546543 3.518466 1.511159 2.152019 2.412988 16 C 3.518357 2.546585 2.412975 3.167501 1.511160 17 O 3.523547 3.523652 2.399395 3.123479 2.399408 18 O 3.210688 4.659018 2.508189 2.883740 3.624078 19 O 4.658890 3.210723 3.624068 4.331431 2.508205 20 C 1.502654 2.392559 2.468431 3.445217 2.859043 21 H 2.254328 3.444917 3.310238 4.249339 3.877022 22 C 2.392572 1.502638 2.859126 3.878968 2.468424 23 H 3.444932 2.254310 3.877166 4.927059 3.310287 6 7 8 9 10 6 H 0.000000 7 H 2.527240 0.000000 8 H 4.215069 4.814206 0.000000 9 C 2.705858 2.205398 3.494609 0.000000 10 H 2.449620 2.544386 4.193110 1.119263 0.000000 11 H 3.720137 2.517539 4.173997 1.119272 1.806913 12 C 3.306036 3.494569 2.205452 1.526368 2.185097 13 H 3.384593 4.193124 2.544417 2.185108 2.307390 14 H 4.391101 4.173884 2.517662 2.183296 2.928670 15 C 3.167415 4.363594 2.835238 4.276367 4.725757 16 C 2.151971 2.835392 4.363427 3.846986 4.130430 17 O 3.123390 4.060532 4.060327 4.673224 5.069029 18 O 4.331321 5.542987 3.074233 5.309544 5.796919 19 O 2.883741 3.074409 5.542796 4.631085 4.838374 20 C 3.878968 3.354275 2.186664 2.837610 3.854648 21 H 4.927003 4.331622 2.469510 3.849147 4.896935 22 C 3.445248 2.186620 3.354306 2.449589 3.428874 23 H 4.249387 2.469445 4.331662 3.286290 4.231920 11 12 13 14 15 11 H 0.000000 12 C 2.183326 0.000000 13 H 2.928669 1.119260 0.000000 14 H 2.302243 1.119278 1.806912 0.000000 15 C 5.228482 3.846965 4.130407 4.698473 0.000000 16 C 4.698481 4.276343 4.725826 5.228415 2.285157 17 O 5.568715 4.673192 5.069043 5.568661 1.398047 18 O 6.228373 4.631037 4.838274 5.349701 1.219793 19 O 5.349716 5.309530 5.797025 6.228293 3.403687 20 C 3.248347 2.449634 3.428921 2.730836 2.983908 21 H 4.111832 3.286407 4.232018 3.293972 3.487819 22 C 2.730801 2.837564 3.854635 3.248230 3.460547 23 H 3.293804 3.849042 4.896869 4.111608 4.263605 16 17 18 19 20 16 C 0.000000 17 O 1.398063 0.000000 18 O 3.403708 2.219699 0.000000 19 O 1.219789 2.219685 4.418631 0.000000 20 C 3.460340 3.536608 3.653695 4.391595 0.000000 21 H 4.263255 4.081171 3.846343 5.139665 1.093660 22 C 2.983881 3.536732 4.391875 3.653586 1.343911 23 H 3.487922 4.081478 5.140125 3.846344 2.175211 21 22 23 21 H 0.000000 22 C 2.175209 0.000000 23 H 2.630716 1.093660 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073796 1.289703 0.090192 2 6 0 -1.073980 -1.289652 0.089972 3 6 0 0.103005 0.774349 -0.751283 4 1 0 0.026896 1.182000 -1.793082 5 6 0 0.102946 -0.774288 -0.751351 6 1 0 0.026973 -1.181823 -1.793217 7 1 0 -1.064973 -2.407082 0.128590 8 1 0 -1.064586 2.407124 0.128961 9 6 0 -2.354058 -0.763032 -0.577907 10 1 0 -2.416700 -1.153432 -1.625005 11 1 0 -3.241874 -1.150995 -0.017517 12 6 0 -2.353973 0.763336 -0.577764 13 1 0 -2.416637 1.153958 -1.624775 14 1 0 -3.241744 1.151248 -0.017254 15 6 0 1.453810 1.142542 -0.182633 16 6 0 1.453697 -1.142615 -0.182658 17 8 0 2.205162 -0.000068 0.107970 18 8 0 2.001980 2.209264 0.039873 19 8 0 2.001790 -2.209367 0.039871 20 6 0 -0.993991 0.671848 1.457619 21 1 0 -0.947676 1.315165 2.340846 22 6 0 -0.994160 -0.672063 1.457501 23 1 0 -0.948130 -1.315551 2.340618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074145 0.8808340 0.6588403 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59078 -1.48409 -1.45152 -1.37192 -1.21485 Alpha occ. eigenvalues -- -1.21127 -1.18015 -0.97682 -0.89920 -0.86080 Alpha occ. eigenvalues -- -0.84861 -0.79906 -0.69272 -0.68467 -0.66532 Alpha occ. eigenvalues -- -0.64924 -0.62799 -0.60256 -0.58587 -0.56478 Alpha occ. eigenvalues -- -0.55563 -0.54857 -0.53323 -0.51257 -0.51240 Alpha occ. eigenvalues -- -0.51030 -0.48049 -0.46136 -0.45791 -0.44362 Alpha occ. eigenvalues -- -0.42681 -0.42467 -0.42097 -0.38708 Alpha virt. eigenvalues -- 0.01077 0.01956 0.03642 0.05673 0.07829 Alpha virt. eigenvalues -- 0.09018 0.09331 0.09996 0.11506 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12457 0.12554 0.12975 0.13514 Alpha virt. eigenvalues -- 0.13809 0.14448 0.14623 0.15557 0.15687 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16518 0.18180 0.18995 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067347 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067343 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.137603 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859782 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137588 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859785 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.876662 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876659 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155991 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913106 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.902580 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155990 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.913102 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902583 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.692923 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.692925 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.245484 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.254969 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.254960 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.167232 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.849076 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.167233 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.849077 Mulliken charges: 1 1 C -0.067347 2 C -0.067343 3 C -0.137603 4 H 0.140218 5 C -0.137588 6 H 0.140215 7 H 0.123338 8 H 0.123341 9 C -0.155991 10 H 0.086894 11 H 0.097420 12 C -0.155990 13 H 0.086898 14 H 0.097417 15 C 0.307077 16 C 0.307075 17 O -0.245484 18 O -0.254969 19 O -0.254960 20 C -0.167232 21 H 0.150924 22 C -0.167233 23 H 0.150923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055993 2 C 0.055995 3 C 0.002615 5 C 0.002627 9 C 0.028323 12 C 0.028325 15 C 0.307077 16 C 0.307075 17 O -0.245484 18 O -0.254969 19 O -0.254960 20 C -0.016308 22 C -0.016310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2980 Y= 0.0001 Z= -1.7629 Tot= 5.5836 N-N= 4.730992809606D+02 E-N=-8.478830098784D+02 KE=-4.736022499322D+01 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RAM1|ZDO|C10H10O3|SA4213|11-Dec-20 15|0||# opt freq am1 geom=connectivity integral=grid=ultrafine||OptFre q_Endo_Min_SemiAM1 SA4213TS||0,1|C,0.7932530567,0.0368975244,0.0571878 995|C,-0.3119517696,2.3670689094,0.0136143066|C,1.3283726581,0.8388032 012,-1.1382726651|H,2.4446256055,0.9184206343,-1.0678585243|C,0.664753 8144,2.2378018713,-1.16448436|H,1.4317109042,3.0538477637,-1.108035641 |H,-0.8257597974,3.3597752593,-0.0138793841|H,1.2370715919,-0.98932763 54,0.0674035543|C,0.5218463952,2.2037165518,1.2942743503|H,1.300825709 ,3.0062511005,1.3376216869|H,-0.1474912953,2.33231876,2.1820912342|C,1 .1758546869,0.8248013833,1.3200835066|H,2.2894684359,0.9217592243,1.37 67024078|H,0.8389156085,0.2524613161,2.2210177751|C,0.9674509543,0.234 8810894,-2.4756640951|C,-0.0118489588,2.2992017929,-2.5143150672|O,0.2 124698437,1.1271594914,-3.2427221731|O,1.2215645945,-0.8353112672,-3.0 029296939|O,-0.6720738013,3.1562852894,-3.0776949569|C,-0.7073045421,0 .007593791,-0.0165500612|H,-1.2297765667,-0.9528771623,-0.0412643677|C ,-1.2831415692,1.221676114,-0.0391794371|H,-2.3569840183,1.4236999373, -0.0854398247||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1601708|RMSD=5 .667e-009|RMSF=6.399e-006|Dipole=0.6342983,0.3398576,2.0755521|PG=C01 [X(C10H10O3)]||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 13:39:45 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\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\CisEndo\OptFreq_Endo_Min_SemiAM1 SA4213TS.chk" --------------------------------- OptFreq_Endo_Min_SemiAM1 SA4213TS --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7932530567,0.0368975244,0.0571878995 C,0,-0.3119517696,2.3670689094,0.0136143066 C,0,1.3283726581,0.8388032012,-1.1382726651 H,0,2.4446256055,0.9184206343,-1.0678585243 C,0,0.6647538144,2.2378018713,-1.16448436 H,0,1.4317109042,3.0538477637,-1.108035641 H,0,-0.8257597974,3.3597752593,-0.0138793841 H,0,1.2370715919,-0.9893276354,0.0674035543 C,0,0.5218463952,2.2037165518,1.2942743503 H,0,1.300825709,3.0062511005,1.3376216869 H,0,-0.1474912953,2.33231876,2.1820912342 C,0,1.1758546869,0.8248013833,1.3200835066 H,0,2.2894684359,0.9217592243,1.3767024078 H,0,0.8389156085,0.2524613161,2.2210177751 C,0,0.9674509543,0.2348810894,-2.4756640951 C,0,-0.0118489588,2.2992017929,-2.5143150672 O,0,0.2124698437,1.1271594914,-3.2427221731 O,0,1.2215645945,-0.8353112672,-3.0029296939 O,0,-0.6720738013,3.1562852894,-3.0776949569 C,0,-0.7073045421,0.007593791,-0.0165500612 H,0,-1.2297765667,-0.9528771623,-0.0412643677 C,0,-1.2831415692,1.221676114,-0.0391794371 H,0,-2.3569840183,1.4236999373,-0.0854398247 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5358 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.1181 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5369 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.5027 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5358 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.1181 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5369 calculate D2E/DX2 analytically ! ! R8 R(2,22) 1.5026 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.1213 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.5486 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5112 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.1213 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.5112 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1193 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1193 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5264 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1193 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1193 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.398 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.2198 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3981 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.2198 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0937 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3439 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0937 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 110.3678 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 106.5713 calculate D2E/DX2 analytically ! ! A3 A(3,1,20) 108.6593 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 111.3582 calculate D2E/DX2 analytically ! ! A5 A(8,1,20) 112.2671 calculate D2E/DX2 analytically ! ! A6 A(12,1,20) 107.3925 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 110.3718 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 106.5733 calculate D2E/DX2 analytically ! ! A9 A(5,2,22) 108.6588 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 111.3558 calculate D2E/DX2 analytically ! ! A11 A(7,2,22) 112.2646 calculate D2E/DX2 analytically ! ! A12 A(9,2,22) 107.3919 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 109.5765 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 109.607 calculate D2E/DX2 analytically ! ! A15 A(1,3,15) 113.3916 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 111.3158 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 108.7666 calculate D2E/DX2 analytically ! ! A18 A(5,3,15) 104.105 calculate D2E/DX2 analytically ! ! A19 A(2,5,3) 109.6078 calculate D2E/DX2 analytically ! ! A20 A(2,5,6) 109.5798 calculate D2E/DX2 analytically ! ! A21 A(2,5,16) 113.3935 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 111.3146 calculate D2E/DX2 analytically ! ! A23 A(3,5,16) 104.1043 calculate D2E/DX2 analytically ! ! A24 A(6,5,16) 108.7623 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 109.4903 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 108.9244 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 110.0335 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 107.6437 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 110.4195 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 110.2806 calculate D2E/DX2 analytically ! ! A31 A(1,12,9) 110.0336 calculate D2E/DX2 analytically ! ! A32 A(1,12,13) 109.4913 calculate D2E/DX2 analytically ! ! A33 A(1,12,14) 108.9251 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 110.4206 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 110.278 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 107.6434 calculate D2E/DX2 analytically ! ! A37 A(3,15,17) 111.0687 calculate D2E/DX2 analytically ! ! A38 A(3,15,18) 133.1119 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 115.8039 calculate D2E/DX2 analytically ! ! A40 A(5,16,17) 111.0687 calculate D2E/DX2 analytically ! ! A41 A(5,16,19) 133.1139 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 115.8019 calculate D2E/DX2 analytically ! ! A43 A(15,17,16) 109.6235 calculate D2E/DX2 analytically ! ! A44 A(1,20,21) 119.6893 calculate D2E/DX2 analytically ! ! A45 A(1,20,22) 114.2733 calculate D2E/DX2 analytically ! ! A46 A(21,20,22) 126.0365 calculate D2E/DX2 analytically ! ! A47 A(2,22,20) 114.2733 calculate D2E/DX2 analytically ! ! A48 A(2,22,23) 119.689 calculate D2E/DX2 analytically ! ! A49 A(20,22,23) 126.0368 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -59.5855 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 177.9865 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,15) 62.1405 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) 61.4651 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) -60.9628 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,15) -176.8089 calculate D2E/DX2 analytically ! ! D7 D(20,1,3,4) 176.9108 calculate D2E/DX2 analytically ! ! D8 D(20,1,3,5) 54.4829 calculate D2E/DX2 analytically ! ! D9 D(20,1,3,15) -61.3632 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 61.2378 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -60.2972 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -177.7649 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,9) -178.3465 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 60.1185 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,14) -57.3492 calculate D2E/DX2 analytically ! ! D16 D(20,1,12,9) -55.0581 calculate D2E/DX2 analytically ! ! D17 D(20,1,12,13) -176.5931 calculate D2E/DX2 analytically ! ! D18 D(20,1,12,14) 65.9392 calculate D2E/DX2 analytically ! ! D19 D(3,1,20,21) 123.0583 calculate D2E/DX2 analytically ! ! D20 D(3,1,20,22) -57.2643 calculate D2E/DX2 analytically ! ! D21 D(8,1,20,21) 0.699 calculate D2E/DX2 analytically ! ! D22 D(8,1,20,22) -179.6235 calculate D2E/DX2 analytically ! ! D23 D(12,1,20,21) -122.0294 calculate D2E/DX2 analytically ! ! D24 D(12,1,20,22) 57.648 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) -177.9925 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) 59.5784 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,16) -62.1457 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,3) 60.9562 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,6) -61.4729 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,16) 176.803 calculate D2E/DX2 analytically ! ! D31 D(22,2,5,3) -54.4897 calculate D2E/DX2 analytically ! ! D32 D(22,2,5,6) -176.9188 calculate D2E/DX2 analytically ! ! D33 D(22,2,5,16) 61.3572 calculate D2E/DX2 analytically ! ! D34 D(5,2,9,10) 60.2952 calculate D2E/DX2 analytically ! ! D35 D(5,2,9,11) 177.7622 calculate D2E/DX2 analytically ! ! D36 D(5,2,9,12) -61.2377 calculate D2E/DX2 analytically ! ! D37 D(7,2,9,10) -60.1254 calculate D2E/DX2 analytically ! ! D38 D(7,2,9,11) 57.3417 calculate D2E/DX2 analytically ! ! D39 D(7,2,9,12) 178.3417 calculate D2E/DX2 analytically ! ! D40 D(22,2,9,10) 176.5912 calculate D2E/DX2 analytically ! ! D41 D(22,2,9,11) -65.9417 calculate D2E/DX2 analytically ! ! D42 D(22,2,9,12) 55.0583 calculate D2E/DX2 analytically ! ! D43 D(5,2,22,20) 57.2567 calculate D2E/DX2 analytically ! ! D44 D(5,2,22,23) -123.0677 calculate D2E/DX2 analytically ! ! D45 D(7,2,22,20) 179.6191 calculate D2E/DX2 analytically ! ! D46 D(7,2,22,23) -0.7053 calculate D2E/DX2 analytically ! ! D47 D(9,2,22,20) -57.6574 calculate D2E/DX2 analytically ! ! D48 D(9,2,22,23) 122.0182 calculate D2E/DX2 analytically ! ! D49 D(1,3,5,2) 0.0054 calculate D2E/DX2 analytically ! ! D50 D(1,3,5,6) 121.3957 calculate D2E/DX2 analytically ! ! D51 D(1,3,5,16) -121.602 calculate D2E/DX2 analytically ! ! D52 D(4,3,5,2) -121.3811 calculate D2E/DX2 analytically ! ! D53 D(4,3,5,6) 0.0093 calculate D2E/DX2 analytically ! ! D54 D(4,3,5,16) 117.0116 calculate D2E/DX2 analytically ! ! D55 D(15,3,5,2) 121.6105 calculate D2E/DX2 analytically ! ! D56 D(15,3,5,6) -116.9992 calculate D2E/DX2 analytically ! ! D57 D(15,3,5,16) 0.0031 calculate D2E/DX2 analytically ! ! D58 D(1,3,15,17) 120.0953 calculate D2E/DX2 analytically ! ! D59 D(1,3,15,18) -61.4345 calculate D2E/DX2 analytically ! ! D60 D(4,3,15,17) -117.7272 calculate D2E/DX2 analytically ! ! D61 D(4,3,15,18) 60.743 calculate D2E/DX2 analytically ! ! D62 D(5,3,15,17) 1.0386 calculate D2E/DX2 analytically ! ! D63 D(5,3,15,18) 179.5088 calculate D2E/DX2 analytically ! ! D64 D(2,5,16,17) -120.1022 calculate D2E/DX2 analytically ! ! D65 D(2,5,16,19) 61.4283 calculate D2E/DX2 analytically ! ! D66 D(3,5,16,17) -1.044 calculate D2E/DX2 analytically ! ! D67 D(3,5,16,19) -179.5135 calculate D2E/DX2 analytically ! ! D68 D(6,5,16,17) 117.718 calculate D2E/DX2 analytically ! ! D69 D(6,5,16,19) -60.7515 calculate D2E/DX2 analytically ! ! D70 D(2,9,12,1) 0.0015 calculate D2E/DX2 analytically ! ! D71 D(2,9,12,13) 120.9806 calculate D2E/DX2 analytically ! ! D72 D(2,9,12,14) -120.1808 calculate D2E/DX2 analytically ! ! D73 D(10,9,12,1) -120.9755 calculate D2E/DX2 analytically ! ! D74 D(10,9,12,13) 0.0036 calculate D2E/DX2 analytically ! ! D75 D(10,9,12,14) 118.8422 calculate D2E/DX2 analytically ! ! D76 D(11,9,12,1) 120.1846 calculate D2E/DX2 analytically ! ! D77 D(11,9,12,13) -118.8363 calculate D2E/DX2 analytically ! ! D78 D(11,9,12,14) 0.0023 calculate D2E/DX2 analytically ! ! D79 D(3,15,17,16) -1.7516 calculate D2E/DX2 analytically ! ! D80 D(18,15,17,16) 179.4888 calculate D2E/DX2 analytically ! ! D81 D(5,16,17,15) 1.7538 calculate D2E/DX2 analytically ! ! D82 D(19,16,17,15) -179.4871 calculate D2E/DX2 analytically ! ! D83 D(1,20,22,2) 0.0059 calculate D2E/DX2 analytically ! ! D84 D(1,20,22,23) -179.6456 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,2) 179.6593 calculate D2E/DX2 analytically ! ! D86 D(21,20,22,23) 0.0079 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 0.793253 0.036898 0.057188 2 6 0 -0.311952 2.367069 0.013614 3 6 0 1.328373 0.838803 -1.138273 4 1 0 2.444626 0.918421 -1.067859 5 6 0 0.664754 2.237802 -1.164484 6 1 0 1.431711 3.053848 -1.108036 7 1 0 -0.825760 3.359775 -0.013879 8 1 0 1.237072 -0.989328 0.067404 9 6 0 0.521846 2.203717 1.294274 10 1 0 1.300826 3.006251 1.337622 11 1 0 -0.147491 2.332319 2.182091 12 6 0 1.175855 0.824801 1.320084 13 1 0 2.289468 0.921759 1.376702 14 1 0 0.838916 0.252461 2.221018 15 6 0 0.967451 0.234881 -2.475664 16 6 0 -0.011849 2.299202 -2.514315 17 8 0 0.212470 1.127159 -3.242722 18 8 0 1.221565 -0.835311 -3.002930 19 8 0 -0.672074 3.156285 -3.077695 20 6 0 -0.707305 0.007594 -0.016550 21 1 0 -1.229777 -0.952877 -0.041264 22 6 0 -1.283142 1.221676 -0.039179 23 1 0 -2.356984 1.423700 -0.085440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.579356 0.000000 3 C 1.535751 2.520536 0.000000 4 H 2.183997 3.296496 1.121302 0.000000 5 C 2.520511 1.535767 1.548636 2.217667 0.000000 6 H 3.296568 2.184061 2.217660 2.363823 1.121312 7 H 3.696995 1.118133 3.501406 4.215033 2.191882 8 H 1.118131 3.696994 2.191815 2.527155 3.501351 9 C 2.509811 1.536878 2.903577 3.305864 2.463144 10 H 3.273255 2.182338 3.290690 3.384324 2.693629 11 H 3.266370 2.174982 3.928559 4.390940 3.445032 12 C 1.536907 2.509785 2.463123 2.705700 2.903596 13 H 2.182375 3.273273 2.693638 2.449482 3.290790 14 H 2.175020 3.266296 3.445025 3.720015 3.928554 15 C 2.546543 3.518466 1.511159 2.152019 2.412988 16 C 3.518357 2.546585 2.412975 3.167501 1.511160 17 O 3.523547 3.523652 2.399395 3.123479 2.399408 18 O 3.210688 4.659018 2.508189 2.883740 3.624078 19 O 4.658890 3.210723 3.624068 4.331431 2.508205 20 C 1.502654 2.392559 2.468431 3.445217 2.859043 21 H 2.254328 3.444917 3.310238 4.249339 3.877022 22 C 2.392572 1.502638 2.859126 3.878968 2.468424 23 H 3.444932 2.254310 3.877166 4.927059 3.310287 6 7 8 9 10 6 H 0.000000 7 H 2.527240 0.000000 8 H 4.215069 4.814206 0.000000 9 C 2.705858 2.205398 3.494609 0.000000 10 H 2.449620 2.544386 4.193110 1.119263 0.000000 11 H 3.720137 2.517539 4.173997 1.119272 1.806913 12 C 3.306036 3.494569 2.205452 1.526368 2.185097 13 H 3.384593 4.193124 2.544417 2.185108 2.307390 14 H 4.391101 4.173884 2.517662 2.183296 2.928670 15 C 3.167415 4.363594 2.835238 4.276367 4.725757 16 C 2.151971 2.835392 4.363427 3.846986 4.130430 17 O 3.123390 4.060532 4.060327 4.673224 5.069029 18 O 4.331321 5.542987 3.074233 5.309544 5.796919 19 O 2.883741 3.074409 5.542796 4.631085 4.838374 20 C 3.878968 3.354275 2.186664 2.837610 3.854648 21 H 4.927003 4.331622 2.469510 3.849147 4.896935 22 C 3.445248 2.186620 3.354306 2.449589 3.428874 23 H 4.249387 2.469445 4.331662 3.286290 4.231920 11 12 13 14 15 11 H 0.000000 12 C 2.183326 0.000000 13 H 2.928669 1.119260 0.000000 14 H 2.302243 1.119278 1.806912 0.000000 15 C 5.228482 3.846965 4.130407 4.698473 0.000000 16 C 4.698481 4.276343 4.725826 5.228415 2.285157 17 O 5.568715 4.673192 5.069043 5.568661 1.398047 18 O 6.228373 4.631037 4.838274 5.349701 1.219793 19 O 5.349716 5.309530 5.797025 6.228293 3.403687 20 C 3.248347 2.449634 3.428921 2.730836 2.983908 21 H 4.111832 3.286407 4.232018 3.293972 3.487819 22 C 2.730801 2.837564 3.854635 3.248230 3.460547 23 H 3.293804 3.849042 4.896869 4.111608 4.263605 16 17 18 19 20 16 C 0.000000 17 O 1.398063 0.000000 18 O 3.403708 2.219699 0.000000 19 O 1.219789 2.219685 4.418631 0.000000 20 C 3.460340 3.536608 3.653695 4.391595 0.000000 21 H 4.263255 4.081171 3.846343 5.139665 1.093660 22 C 2.983881 3.536732 4.391875 3.653586 1.343911 23 H 3.487922 4.081478 5.140125 3.846344 2.175211 21 22 23 21 H 0.000000 22 C 2.175209 0.000000 23 H 2.630716 1.093660 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073796 1.289703 0.090192 2 6 0 -1.073980 -1.289652 0.089972 3 6 0 0.103005 0.774349 -0.751283 4 1 0 0.026896 1.182000 -1.793082 5 6 0 0.102946 -0.774288 -0.751351 6 1 0 0.026973 -1.181823 -1.793217 7 1 0 -1.064973 -2.407082 0.128590 8 1 0 -1.064586 2.407124 0.128961 9 6 0 -2.354058 -0.763032 -0.577907 10 1 0 -2.416700 -1.153432 -1.625005 11 1 0 -3.241874 -1.150995 -0.017517 12 6 0 -2.353973 0.763336 -0.577764 13 1 0 -2.416637 1.153958 -1.624775 14 1 0 -3.241744 1.151248 -0.017254 15 6 0 1.453810 1.142542 -0.182633 16 6 0 1.453697 -1.142615 -0.182658 17 8 0 2.205162 -0.000068 0.107970 18 8 0 2.001980 2.209264 0.039873 19 8 0 2.001790 -2.209367 0.039871 20 6 0 -0.993991 0.671848 1.457619 21 1 0 -0.947676 1.315165 2.340846 22 6 0 -0.994160 -0.672063 1.457501 23 1 0 -0.948130 -1.315551 2.340618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074145 0.8808340 0.6588403 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0992809606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Products\CisEndo\OptFreq_Endo_Min_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170843449 A.U. after 2 cycles NFock= 1 Conv=0.74D-09 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.05D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=1.70D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=3.07D-03 Max=2.68D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.06D-04 Max=4.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.91D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=3.45D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.22D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.02D-07 Max=5.95D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=8.89D-08 Max=5.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.13D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.25D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59078 -1.48409 -1.45152 -1.37192 -1.21485 Alpha occ. eigenvalues -- -1.21127 -1.18015 -0.97682 -0.89920 -0.86080 Alpha occ. eigenvalues -- -0.84861 -0.79906 -0.69272 -0.68467 -0.66532 Alpha occ. eigenvalues -- -0.64924 -0.62799 -0.60256 -0.58587 -0.56478 Alpha occ. eigenvalues -- -0.55563 -0.54857 -0.53323 -0.51257 -0.51240 Alpha occ. eigenvalues -- -0.51030 -0.48049 -0.46136 -0.45791 -0.44362 Alpha occ. eigenvalues -- -0.42681 -0.42467 -0.42097 -0.38708 Alpha virt. eigenvalues -- 0.01077 0.01956 0.03642 0.05673 0.07829 Alpha virt. eigenvalues -- 0.09018 0.09331 0.09996 0.11506 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12457 0.12554 0.12975 0.13514 Alpha virt. eigenvalues -- 0.13809 0.14448 0.14623 0.15557 0.15687 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16518 0.18180 0.18995 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067347 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067343 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.137603 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859782 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137588 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859785 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.876662 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876659 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155991 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913106 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.902580 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155990 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.913102 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902583 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.692923 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.692925 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.245484 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.254969 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.254960 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.167232 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.849076 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.167233 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.849077 Mulliken charges: 1 1 C -0.067347 2 C -0.067343 3 C -0.137603 4 H 0.140218 5 C -0.137588 6 H 0.140215 7 H 0.123338 8 H 0.123341 9 C -0.155991 10 H 0.086894 11 H 0.097420 12 C -0.155990 13 H 0.086898 14 H 0.097417 15 C 0.307077 16 C 0.307075 17 O -0.245484 18 O -0.254969 19 O -0.254960 20 C -0.167232 21 H 0.150924 22 C -0.167233 23 H 0.150923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055993 2 C 0.055995 3 C 0.002615 5 C 0.002627 9 C 0.028323 12 C 0.028325 15 C 0.307077 16 C 0.307075 17 O -0.245484 18 O -0.254969 19 O -0.254960 20 C -0.016308 22 C -0.016310 APT charges: 1 1 C 0.035345 2 C 0.035344 3 C -0.161950 4 H 0.089728 5 C -0.161924 6 H 0.089722 7 H 0.066102 8 H 0.066104 9 C -0.049215 10 H 0.030814 11 H 0.041468 12 C -0.049208 13 H 0.030817 14 H 0.041463 15 C 1.132577 16 C 1.132556 17 O -0.909240 18 O -0.714820 19 O -0.714809 20 C -0.149915 21 H 0.134482 22 C -0.149915 23 H 0.134483 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.101448 2 C 0.101446 3 C -0.072222 5 C -0.072202 9 C 0.023068 12 C 0.023073 15 C 1.132577 16 C 1.132556 17 O -0.909240 18 O -0.714820 19 O -0.714809 20 C -0.015433 22 C -0.015432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2980 Y= 0.0001 Z= -1.7629 Tot= 5.5836 N-N= 4.730992809606D+02 E-N=-8.478830098666D+02 KE=-4.736022499401D+01 Exact polarizability: 74.671 0.004 110.201 6.205 0.000 64.091 Approx polarizability: 49.484 0.004 94.299 5.572 0.000 45.025 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.1108 -1.5757 -1.3208 -0.0034 0.1131 0.3218 Low frequencies --- 72.2434 148.2053 167.4195 Diagonal vibrational polarizability: 11.6165086 15.0881041 7.0974947 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 72.2434 148.2053 167.4195 Red. masses -- 5.1656 9.0521 7.5990 Frc consts -- 0.0159 0.1171 0.1255 IR Inten -- 0.1402 4.9428 0.9066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.13 -0.05 0.00 0.07 0.04 0.00 -0.08 2 6 0.04 0.04 0.13 -0.05 0.00 0.07 0.04 0.00 -0.08 3 6 0.02 -0.02 -0.02 0.00 0.00 0.15 0.00 0.00 -0.15 4 1 0.12 -0.05 -0.04 0.00 -0.02 0.13 0.03 0.03 -0.13 5 6 -0.02 -0.02 0.02 0.00 0.00 0.15 0.00 0.00 -0.15 6 1 -0.12 -0.05 0.04 0.00 0.02 0.13 0.03 -0.03 -0.13 7 1 0.07 0.04 0.25 -0.05 0.00 0.08 0.04 0.00 -0.09 8 1 -0.07 0.04 -0.25 -0.05 0.00 0.08 0.04 0.00 -0.09 9 6 0.00 -0.07 0.12 0.01 0.00 -0.06 -0.03 0.00 0.07 10 1 -0.06 -0.24 0.18 0.13 0.00 -0.07 -0.15 0.00 0.08 11 1 0.03 0.02 0.23 -0.04 0.00 -0.16 0.04 0.00 0.18 12 6 0.00 -0.07 -0.12 0.01 0.00 -0.06 -0.03 0.00 0.07 13 1 0.06 -0.24 -0.18 0.13 0.00 -0.07 -0.15 0.00 0.08 14 1 -0.03 0.02 -0.23 -0.04 0.00 -0.16 0.04 0.00 0.18 15 6 -0.02 -0.04 0.09 0.04 0.00 0.05 -0.07 0.00 0.04 16 6 0.02 -0.04 -0.09 0.04 0.00 0.05 -0.07 0.00 0.04 17 8 0.00 -0.05 0.00 -0.05 0.00 0.26 -0.23 0.00 0.46 18 8 -0.07 -0.05 0.25 0.21 0.00 -0.35 -0.04 0.01 -0.08 19 8 0.07 -0.05 -0.25 0.21 0.00 -0.35 -0.04 -0.01 -0.08 20 6 -0.04 0.18 -0.07 -0.22 0.00 0.08 0.24 0.00 -0.09 21 1 -0.07 0.28 -0.13 -0.35 0.00 0.09 0.39 0.00 -0.09 22 6 0.04 0.18 0.07 -0.22 0.00 0.08 0.24 0.00 -0.09 23 1 0.07 0.28 0.13 -0.35 0.00 0.09 0.39 0.00 -0.09 4 5 6 A A A Frequencies -- 196.1594 252.6237 340.6725 Red. masses -- 3.8674 2.0175 5.4320 Frc consts -- 0.0877 0.0759 0.3714 IR Inten -- 1.2724 1.3269 11.8049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.02 0.04 -0.02 0.03 0.07 0.00 0.10 2 6 0.09 -0.01 -0.02 -0.04 -0.02 -0.03 0.07 0.00 0.10 3 6 0.01 0.13 0.07 0.01 -0.03 0.00 0.01 -0.02 0.03 4 1 0.04 0.23 0.10 0.00 -0.03 0.00 -0.05 0.00 0.04 5 6 -0.01 0.13 -0.07 -0.01 -0.03 0.00 0.01 0.02 0.03 6 1 -0.04 0.23 -0.10 0.00 -0.03 0.00 -0.05 0.00 0.04 7 1 0.22 -0.01 -0.05 -0.09 -0.02 -0.09 0.09 0.00 0.13 8 1 -0.22 -0.01 0.05 0.09 -0.02 0.09 0.09 0.00 0.13 9 6 -0.01 -0.13 0.10 -0.09 0.07 0.12 0.19 0.00 -0.10 10 1 -0.19 -0.28 0.17 -0.37 -0.10 0.21 0.42 0.01 -0.13 11 1 0.08 -0.04 0.31 -0.02 0.29 0.39 0.07 -0.01 -0.31 12 6 0.01 -0.13 -0.10 0.09 0.07 -0.12 0.19 0.00 -0.10 13 1 0.19 -0.28 -0.17 0.37 -0.10 -0.21 0.42 -0.01 -0.13 14 1 -0.08 -0.04 -0.31 0.02 0.29 -0.39 0.07 0.01 -0.31 15 6 0.05 0.05 0.04 0.00 0.00 -0.01 -0.02 -0.01 -0.01 16 6 -0.05 0.05 -0.04 0.00 0.00 0.01 -0.02 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.03 18 8 0.20 -0.01 -0.04 -0.07 0.03 -0.01 -0.26 0.13 -0.09 19 8 -0.20 -0.01 0.04 0.07 0.03 0.01 -0.26 -0.13 -0.09 20 6 -0.08 -0.03 0.01 0.00 -0.08 0.01 0.04 0.00 0.10 21 1 -0.17 -0.04 0.02 0.00 -0.10 0.02 0.03 0.00 0.10 22 6 0.08 -0.03 -0.01 0.00 -0.08 -0.01 0.04 0.00 0.10 23 1 0.17 -0.04 -0.02 0.00 -0.10 -0.02 0.03 0.00 0.10 7 8 9 A A A Frequencies -- 382.6858 404.2988 451.4245 Red. masses -- 3.8258 2.7589 5.0108 Frc consts -- 0.3301 0.2657 0.6016 IR Inten -- 0.0032 2.4128 12.7175 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.05 -0.04 0.09 0.00 -0.05 -0.11 0.00 -0.08 2 6 -0.09 -0.05 0.04 0.09 0.00 -0.05 -0.11 0.00 -0.08 3 6 0.06 0.03 -0.08 0.08 -0.02 -0.06 0.05 -0.01 0.15 4 1 0.06 -0.04 -0.10 0.09 0.01 -0.05 0.22 -0.03 0.13 5 6 -0.06 0.03 0.08 0.08 0.02 -0.06 0.05 0.01 0.15 6 1 -0.06 -0.04 0.10 0.09 -0.01 -0.05 0.22 0.03 0.13 7 1 0.00 -0.05 0.03 0.15 0.00 -0.08 -0.17 0.00 -0.12 8 1 0.00 -0.05 -0.03 0.15 0.00 -0.08 -0.17 0.00 -0.12 9 6 -0.06 -0.11 -0.01 -0.01 0.00 0.12 -0.15 0.01 -0.02 10 1 -0.05 -0.11 -0.01 -0.23 -0.02 0.15 -0.22 -0.01 -0.01 11 1 -0.10 -0.06 -0.04 0.11 0.01 0.33 -0.11 0.01 0.05 12 6 0.06 -0.11 0.01 -0.01 0.00 0.12 -0.15 -0.01 -0.02 13 1 0.05 -0.11 0.01 -0.23 0.02 0.15 -0.22 0.01 -0.01 14 1 0.10 -0.06 0.04 0.11 -0.01 0.33 -0.11 -0.01 0.05 15 6 0.05 0.08 -0.05 0.06 -0.01 -0.02 0.07 -0.01 0.17 16 6 -0.05 0.08 0.05 0.06 0.01 -0.02 0.07 0.01 0.17 17 8 0.00 0.06 0.00 0.08 0.00 0.05 0.21 0.00 -0.03 18 8 0.08 0.05 0.07 -0.08 0.06 -0.02 -0.07 0.11 -0.08 19 8 -0.08 0.05 -0.07 -0.08 -0.06 -0.02 -0.07 -0.11 -0.08 20 6 0.23 -0.04 -0.04 -0.13 0.00 -0.03 0.09 0.00 -0.09 21 1 0.57 -0.01 -0.08 -0.44 0.00 -0.02 0.39 0.00 -0.10 22 6 -0.23 -0.04 0.04 -0.13 0.00 -0.03 0.09 0.00 -0.09 23 1 -0.57 -0.01 0.08 -0.44 0.00 -0.02 0.39 0.00 -0.10 10 11 12 A A A Frequencies -- 505.6789 590.8240 618.1329 Red. masses -- 4.2053 3.6157 5.5546 Frc consts -- 0.6336 0.7436 1.2505 IR Inten -- 5.0467 9.3307 1.7263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.06 0.11 -0.07 -0.09 -0.10 -0.05 -0.10 2 6 0.02 0.05 -0.06 -0.11 -0.07 0.09 0.10 -0.05 0.10 3 6 0.01 0.06 0.12 0.13 -0.05 0.04 -0.07 -0.09 0.01 4 1 0.13 0.24 0.18 0.35 -0.01 0.04 0.11 -0.12 -0.01 5 6 -0.01 0.06 -0.12 -0.13 -0.05 -0.04 0.07 -0.09 -0.01 6 1 -0.13 0.24 -0.18 -0.35 -0.01 -0.04 -0.11 -0.12 0.01 7 1 0.13 0.05 0.00 -0.17 -0.06 0.11 -0.02 -0.04 0.02 8 1 -0.13 0.05 0.00 0.17 -0.06 -0.11 0.02 -0.05 -0.02 9 6 -0.03 -0.07 -0.01 -0.05 0.00 -0.02 0.13 0.14 0.07 10 1 -0.14 -0.09 0.00 0.13 0.05 -0.06 0.17 0.10 0.09 11 1 0.02 -0.07 0.08 -0.18 0.01 -0.22 0.15 0.13 0.10 12 6 0.03 -0.07 0.01 0.05 0.00 0.02 -0.13 0.14 -0.07 13 1 0.14 -0.09 0.00 -0.13 0.05 0.06 -0.17 0.10 -0.09 14 1 -0.02 -0.07 -0.08 0.18 0.01 0.22 -0.15 0.13 -0.10 15 6 -0.01 -0.09 0.18 0.09 0.02 0.17 -0.18 0.05 0.21 16 6 0.01 -0.09 -0.18 -0.09 0.02 -0.17 0.18 0.05 -0.21 17 8 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 18 8 -0.11 0.02 -0.11 0.01 0.12 -0.04 0.09 -0.03 -0.04 19 8 0.11 0.02 0.11 -0.01 0.12 0.04 -0.09 -0.03 0.04 20 6 0.14 0.09 0.05 -0.08 -0.04 -0.06 0.09 -0.09 -0.11 21 1 0.44 0.04 0.07 -0.32 0.04 -0.10 0.38 0.00 -0.18 22 6 -0.14 0.09 -0.05 0.08 -0.04 0.06 -0.09 -0.09 0.11 23 1 -0.44 0.04 -0.07 0.32 0.04 0.10 -0.38 0.00 0.18 13 14 15 A A A Frequencies -- 653.3487 665.2014 692.3343 Red. masses -- 7.0331 5.4300 12.2451 Frc consts -- 1.7688 1.4156 3.4582 IR Inten -- 8.8479 1.8855 2.0642 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.21 -0.04 -0.07 0.03 -0.11 -0.03 -0.09 0.00 2 6 0.09 -0.21 -0.04 0.07 0.03 0.11 -0.03 0.09 0.00 3 6 -0.03 0.04 0.08 0.05 0.22 -0.07 0.11 0.06 0.05 4 1 0.17 -0.08 0.02 0.12 0.28 -0.05 -0.09 -0.12 -0.01 5 6 -0.03 -0.04 0.08 -0.05 0.22 0.07 0.11 -0.06 0.05 6 1 0.17 0.08 0.02 -0.12 0.28 0.05 -0.09 0.12 -0.01 7 1 0.11 -0.21 -0.03 0.18 0.02 -0.13 -0.11 0.08 0.00 8 1 0.11 0.21 -0.03 -0.18 0.02 0.13 -0.11 -0.08 0.00 9 6 0.17 -0.02 0.07 0.11 0.07 0.07 -0.07 0.01 -0.03 10 1 0.00 0.02 0.07 0.29 0.03 0.06 -0.09 -0.03 -0.01 11 1 0.19 0.08 0.18 0.08 0.01 -0.03 -0.04 -0.01 0.01 12 6 0.17 0.02 0.07 -0.11 0.07 -0.07 -0.07 -0.01 -0.03 13 1 0.00 -0.02 0.07 -0.29 0.03 -0.06 -0.09 0.03 -0.01 14 1 0.19 -0.08 0.18 -0.08 0.01 0.03 -0.04 0.01 0.01 15 6 -0.18 0.08 0.23 0.13 -0.09 -0.07 0.10 0.37 -0.13 16 6 -0.18 -0.08 0.23 -0.13 -0.09 0.07 0.10 -0.37 -0.13 17 8 -0.18 0.00 -0.20 0.00 -0.14 0.00 -0.34 0.00 -0.06 18 8 0.04 0.03 -0.05 -0.11 0.01 -0.02 0.11 0.39 0.08 19 8 0.04 -0.03 -0.05 0.11 0.01 0.02 0.11 -0.39 0.08 20 6 0.01 0.00 -0.16 0.01 -0.16 -0.15 -0.01 0.00 0.05 21 1 -0.23 -0.11 -0.06 0.11 -0.07 -0.22 0.12 0.05 0.00 22 6 0.01 -0.01 -0.16 -0.01 -0.16 0.15 -0.01 0.00 0.05 23 1 -0.23 0.11 -0.06 -0.11 -0.07 0.22 0.12 -0.05 0.00 16 17 18 A A A Frequencies -- 733.3635 810.9499 817.8938 Red. masses -- 5.5326 4.9575 1.2889 Frc consts -- 1.7532 1.9209 0.5080 IR Inten -- 9.3965 4.5608 5.4196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.27 0.03 -0.11 -0.06 0.03 0.01 -0.02 0.00 2 6 -0.05 -0.27 0.03 0.11 -0.06 -0.03 0.01 0.02 0.00 3 6 -0.06 0.03 0.14 0.03 -0.16 0.15 0.00 -0.01 0.02 4 1 -0.25 -0.18 0.06 -0.07 -0.16 0.16 -0.03 -0.02 0.02 5 6 -0.06 -0.03 0.14 -0.03 -0.16 -0.15 0.00 0.01 0.02 6 1 -0.25 0.18 0.06 0.07 -0.16 -0.16 -0.03 0.02 0.02 7 1 -0.09 -0.26 0.04 -0.01 -0.06 0.10 0.01 0.02 0.02 8 1 -0.09 0.26 0.04 0.01 -0.06 -0.10 0.01 -0.02 0.02 9 6 0.05 -0.03 0.04 0.15 0.06 0.04 0.05 0.00 -0.07 10 1 0.02 0.06 0.01 0.06 0.04 0.06 -0.33 -0.27 0.08 11 1 -0.02 0.06 -0.01 0.27 -0.01 0.19 0.16 0.27 0.33 12 6 0.05 0.02 0.04 -0.15 0.06 -0.04 0.05 0.00 -0.07 13 1 0.02 -0.06 0.01 -0.06 0.04 -0.06 -0.33 0.27 0.08 14 1 -0.02 -0.06 -0.01 -0.27 -0.01 -0.19 0.16 -0.27 0.33 15 6 0.12 -0.01 -0.22 0.21 0.02 -0.09 -0.01 -0.01 -0.01 16 6 0.12 0.01 -0.22 -0.21 0.02 0.09 -0.01 0.01 -0.01 17 8 0.03 0.00 0.12 0.00 -0.07 0.00 -0.02 0.00 0.00 18 8 -0.02 0.01 0.05 0.02 0.12 0.05 -0.01 -0.02 0.00 19 8 -0.02 -0.01 0.05 -0.02 0.12 -0.05 -0.01 0.02 0.00 20 6 -0.04 0.01 -0.15 0.00 0.05 0.05 -0.04 0.00 0.03 21 1 0.28 -0.19 -0.02 0.37 0.02 0.05 0.28 0.03 -0.01 22 6 -0.04 -0.01 -0.15 0.00 0.05 -0.05 -0.04 0.00 0.03 23 1 0.28 0.19 -0.02 -0.37 0.02 -0.05 0.28 -0.03 -0.01 19 20 21 A A A Frequencies -- 862.2491 962.9817 968.9047 Red. masses -- 1.5187 2.7956 1.7006 Frc consts -- 0.6652 1.5274 0.9406 IR Inten -- 48.6787 6.6850 0.5137 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.06 -0.09 -0.07 -0.02 0.02 0.02 2 6 0.01 0.00 0.00 0.06 0.09 -0.07 0.02 0.02 -0.02 3 6 0.02 -0.01 -0.06 0.04 -0.09 0.18 0.01 -0.01 -0.08 4 1 0.06 0.06 -0.03 0.01 -0.37 0.05 0.10 -0.18 -0.14 5 6 0.02 0.01 -0.06 0.04 0.09 0.18 -0.01 -0.01 0.08 6 1 0.06 -0.06 -0.03 0.01 0.37 0.05 -0.10 -0.18 0.14 7 1 0.11 0.00 -0.02 0.22 0.08 -0.29 0.01 0.01 -0.01 8 1 0.11 0.00 -0.02 0.22 -0.08 -0.29 -0.01 0.01 0.01 9 6 0.02 -0.01 0.06 -0.01 0.01 0.02 0.07 0.00 -0.05 10 1 0.15 0.15 -0.02 0.05 0.18 -0.05 -0.20 0.00 -0.02 11 1 -0.02 -0.13 -0.10 0.09 -0.25 -0.02 0.26 -0.07 0.23 12 6 0.02 0.01 0.06 -0.01 -0.01 0.02 -0.07 0.00 0.05 13 1 0.15 -0.15 -0.02 0.05 -0.18 -0.05 0.20 0.00 0.02 14 1 -0.02 0.13 -0.10 0.09 0.25 -0.02 -0.26 -0.07 -0.23 15 6 -0.01 0.00 0.03 -0.03 -0.02 -0.07 0.02 0.00 0.04 16 6 -0.01 0.00 0.03 -0.03 0.02 -0.07 -0.02 0.00 -0.04 17 8 0.00 0.00 -0.01 -0.10 0.00 -0.02 0.00 -0.04 0.00 18 8 0.01 0.01 -0.01 -0.03 -0.06 0.00 0.01 0.03 0.00 19 8 0.01 -0.01 -0.01 -0.03 0.06 0.00 -0.01 0.03 0.00 20 6 -0.12 0.00 0.00 0.00 0.00 -0.01 0.11 0.00 0.02 21 1 0.62 0.00 -0.04 0.05 0.13 -0.11 -0.47 -0.07 0.10 22 6 -0.12 0.00 0.00 0.00 0.00 -0.01 -0.11 0.00 -0.02 23 1 0.62 0.00 -0.04 0.05 -0.13 -0.11 0.47 -0.07 -0.10 22 23 24 A A A Frequencies -- 997.3353 1016.8980 1030.3131 Red. masses -- 1.9245 2.2177 2.7075 Frc consts -- 1.1278 1.3512 1.6934 IR Inten -- 1.7156 0.1345 0.0304 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.01 0.01 0.17 -0.01 -0.01 0.12 0.01 2 6 0.00 -0.09 0.01 -0.01 0.17 0.01 0.01 0.12 -0.01 3 6 -0.02 0.01 0.10 -0.01 -0.06 0.08 -0.01 -0.05 0.08 4 1 -0.13 0.28 0.20 -0.04 -0.17 0.03 -0.06 -0.08 0.06 5 6 0.02 0.01 -0.10 0.01 -0.06 -0.08 0.01 -0.05 -0.08 6 1 0.13 0.28 -0.20 0.04 -0.17 -0.03 0.06 -0.08 -0.06 7 1 0.06 -0.08 0.03 -0.04 0.15 -0.02 -0.04 0.12 -0.03 8 1 -0.06 -0.08 -0.03 0.04 0.15 0.02 0.04 0.12 0.03 9 6 -0.01 0.02 0.01 -0.01 -0.03 0.09 -0.03 -0.04 -0.12 10 1 0.01 0.07 -0.01 0.38 -0.21 0.11 -0.42 0.04 -0.11 11 1 -0.08 0.11 -0.05 -0.14 -0.09 -0.17 0.16 -0.12 0.15 12 6 0.01 0.02 -0.01 0.01 -0.03 -0.09 0.03 -0.04 0.12 13 1 -0.01 0.07 0.01 -0.38 -0.21 -0.11 0.42 0.04 0.11 14 1 0.08 0.11 0.05 0.14 -0.09 0.17 -0.16 -0.12 -0.15 15 6 -0.01 0.00 -0.05 0.00 0.00 -0.01 0.01 0.00 -0.02 16 6 0.01 0.00 0.05 0.00 0.00 0.01 -0.01 0.00 0.02 17 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 18 8 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 20 6 0.12 0.02 -0.05 0.07 -0.05 -0.01 -0.04 -0.06 -0.18 21 1 -0.46 0.21 -0.16 -0.23 -0.25 0.14 0.07 0.15 -0.33 22 6 -0.12 0.02 0.05 -0.07 -0.05 0.01 0.04 -0.06 0.17 23 1 0.46 0.21 0.16 0.23 -0.25 -0.14 -0.07 0.15 0.33 25 26 27 A A A Frequencies -- 1036.8157 1095.1534 1101.7435 Red. masses -- 1.7482 1.6848 1.8548 Frc consts -- 1.1073 1.1906 1.3265 IR Inten -- 0.4563 6.6392 9.5932 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.04 0.01 -0.02 0.02 0.00 0.02 2 6 0.05 -0.04 0.03 -0.04 0.01 0.02 0.02 0.00 0.02 3 6 -0.02 -0.05 -0.01 0.07 0.00 0.04 0.10 0.09 0.04 4 1 -0.09 -0.07 -0.01 0.43 0.28 0.10 0.41 0.35 0.13 5 6 -0.02 0.05 -0.01 -0.07 0.00 -0.04 0.10 -0.09 0.04 6 1 -0.09 0.07 -0.01 -0.43 0.28 -0.10 0.41 -0.35 0.13 7 1 0.59 -0.03 0.19 -0.29 0.01 0.13 -0.08 0.01 0.35 8 1 0.59 0.03 0.19 0.29 0.01 -0.13 -0.08 -0.01 0.35 9 6 -0.09 -0.12 -0.05 0.07 0.00 -0.02 -0.05 -0.03 -0.01 10 1 -0.06 -0.18 -0.02 -0.03 -0.08 0.02 -0.04 -0.02 -0.01 11 1 -0.08 -0.10 -0.05 0.19 -0.10 0.14 0.02 -0.13 0.01 12 6 -0.09 0.12 -0.05 -0.07 0.00 0.02 -0.05 0.03 -0.01 13 1 -0.06 0.18 -0.02 0.03 -0.08 -0.02 -0.04 0.02 -0.01 14 1 -0.08 0.10 -0.05 -0.19 -0.10 -0.14 0.02 0.13 0.01 15 6 0.00 0.01 0.02 -0.03 -0.02 -0.05 0.01 -0.03 -0.04 16 6 0.00 -0.01 0.02 0.03 -0.02 0.05 0.01 0.03 -0.04 17 8 0.01 0.00 0.00 0.00 0.12 0.00 -0.09 0.00 -0.03 18 8 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.03 -0.04 -0.01 19 8 0.01 -0.01 0.00 0.01 -0.05 0.00 -0.03 0.04 -0.01 20 6 0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.00 -0.01 -0.02 21 1 0.03 -0.11 0.07 0.02 -0.12 0.10 0.02 -0.09 0.04 22 6 0.01 0.01 -0.01 0.01 -0.01 -0.02 0.00 0.01 -0.02 23 1 0.03 0.11 0.07 -0.02 -0.12 -0.10 0.02 0.09 0.04 28 29 30 A A A Frequencies -- 1117.5846 1121.4218 1126.4907 Red. masses -- 1.2564 1.7475 1.1930 Frc consts -- 0.9246 1.2948 0.8920 IR Inten -- 0.0265 0.9162 2.2083 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.02 -0.01 0.11 -0.02 -0.02 -0.03 0.02 2 6 -0.06 -0.01 -0.02 -0.01 -0.11 -0.02 -0.02 0.03 0.02 3 6 -0.03 0.02 -0.02 0.04 -0.01 -0.03 0.04 -0.03 0.01 4 1 -0.33 0.12 0.05 0.42 -0.25 -0.16 0.13 -0.02 0.00 5 6 0.03 0.02 0.02 0.04 0.01 -0.03 0.04 0.03 0.01 6 1 0.33 0.12 -0.05 0.42 0.25 -0.16 0.13 0.02 0.00 7 1 -0.51 -0.02 -0.17 -0.02 -0.11 -0.33 0.05 0.02 -0.13 8 1 0.51 -0.02 0.17 -0.02 0.11 -0.33 0.05 -0.02 -0.13 9 6 0.05 -0.02 0.02 -0.03 0.00 -0.02 -0.01 0.01 0.04 10 1 0.09 -0.17 0.06 -0.13 0.08 -0.05 0.28 -0.36 0.16 11 1 0.09 -0.08 0.05 -0.07 0.05 -0.05 -0.25 0.36 -0.11 12 6 -0.05 -0.02 -0.02 -0.03 0.00 -0.02 -0.01 -0.01 0.04 13 1 -0.09 -0.17 -0.06 -0.13 -0.08 -0.05 0.28 0.36 0.16 14 1 -0.09 -0.08 -0.05 -0.07 -0.05 -0.05 -0.25 -0.36 -0.11 15 6 0.00 0.00 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 16 6 0.00 0.00 -0.03 0.00 0.01 -0.01 0.00 0.00 -0.01 17 8 0.00 -0.03 0.00 -0.02 0.00 -0.01 -0.03 0.00 -0.01 18 8 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 19 8 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 20 6 -0.01 0.01 -0.01 0.01 0.02 0.13 -0.01 0.00 -0.04 21 1 0.01 0.11 -0.08 0.01 -0.08 0.21 0.00 -0.12 0.04 22 6 0.01 0.01 0.01 0.01 -0.02 0.13 -0.01 0.00 -0.04 23 1 -0.01 0.11 0.08 0.01 0.08 0.21 0.00 0.12 0.04 31 32 33 A A A Frequencies -- 1152.1988 1156.7021 1161.9730 Red. masses -- 1.0644 1.2273 1.1224 Frc consts -- 0.8326 0.9675 0.8929 IR Inten -- 0.5026 2.7925 1.2825 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.00 -0.01 0.03 0.02 -0.03 0.01 2 6 0.02 0.01 0.02 0.00 -0.01 -0.03 0.02 0.03 0.01 3 6 0.00 -0.02 0.01 0.03 -0.01 0.00 0.03 0.00 -0.01 4 1 -0.17 0.31 0.15 0.18 -0.08 -0.04 -0.06 -0.40 -0.16 5 6 0.00 0.02 0.01 -0.03 -0.01 0.00 0.03 0.00 -0.01 6 1 -0.17 -0.31 0.15 -0.18 -0.08 0.04 -0.06 0.40 -0.16 7 1 0.03 0.00 -0.34 0.02 -0.02 -0.43 -0.21 0.04 0.25 8 1 0.03 0.00 -0.34 -0.02 -0.02 0.43 -0.21 -0.04 0.25 9 6 -0.01 0.03 -0.02 -0.02 0.00 0.08 -0.01 0.02 -0.01 10 1 -0.06 0.07 -0.03 0.03 0.28 -0.05 0.00 0.01 0.00 11 1 0.07 -0.07 0.04 0.08 -0.37 -0.02 0.06 -0.08 0.03 12 6 -0.01 -0.03 -0.02 0.02 0.00 -0.08 -0.01 -0.02 -0.01 13 1 -0.06 -0.07 -0.03 -0.03 0.28 0.05 0.00 -0.01 0.00 14 1 0.07 0.07 0.04 -0.08 -0.37 0.02 0.06 0.08 0.03 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 17 8 -0.01 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 20 6 0.00 0.01 -0.01 0.00 0.02 0.00 -0.01 -0.02 -0.03 21 1 0.01 -0.38 0.27 -0.01 0.16 -0.10 0.04 -0.37 0.22 22 6 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 0.02 -0.03 23 1 0.01 0.38 0.27 0.01 0.16 0.10 0.04 0.37 0.22 34 35 36 A A A Frequencies -- 1179.1652 1211.9188 1237.7796 Red. masses -- 1.1201 1.3335 1.6530 Frc consts -- 0.9176 1.1540 1.4922 IR Inten -- 1.4296 0.4730 0.1542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.06 -0.03 -0.01 -0.06 -0.04 -0.01 2 6 0.01 0.00 -0.02 -0.06 0.03 -0.01 -0.06 0.04 -0.01 3 6 0.01 -0.01 0.01 -0.02 -0.06 0.00 -0.10 -0.07 0.00 4 1 0.21 -0.11 -0.04 0.20 0.05 0.03 0.44 0.05 0.00 5 6 -0.01 -0.01 -0.01 -0.02 0.06 0.00 -0.10 0.07 0.00 6 1 -0.21 -0.11 0.04 0.20 -0.05 0.03 0.44 -0.05 0.00 7 1 0.07 -0.02 -0.40 0.30 0.04 0.26 -0.06 0.03 -0.02 8 1 -0.07 -0.02 0.40 0.30 -0.04 0.26 -0.06 -0.03 -0.02 9 6 0.03 0.00 -0.05 0.05 0.05 0.01 0.05 -0.06 0.01 10 1 0.09 -0.35 0.08 -0.19 0.37 -0.09 0.17 -0.20 0.06 11 1 -0.09 0.31 -0.03 -0.08 0.26 -0.03 0.25 -0.30 0.17 12 6 -0.03 0.00 0.05 0.05 -0.05 0.01 0.05 0.06 0.01 13 1 -0.09 -0.35 -0.08 -0.19 -0.37 -0.09 0.17 0.20 0.06 14 1 0.09 0.31 0.03 -0.08 -0.26 -0.03 0.25 0.30 0.17 15 6 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 0.02 -0.03 16 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.01 -0.02 -0.03 17 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.02 0.00 0.02 18 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.02 0.01 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.02 0.01 20 6 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 21 1 0.00 0.15 -0.09 -0.04 -0.13 0.07 -0.03 -0.12 0.07 22 6 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 23 1 0.00 0.15 0.09 -0.04 0.13 0.07 -0.03 0.12 0.07 37 38 39 A A A Frequencies -- 1253.8733 1284.6040 1296.9200 Red. masses -- 2.1305 1.4946 3.3620 Frc consts -- 1.9735 1.4531 3.3318 IR Inten -- 93.2705 26.0145 233.2537 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.01 0.04 0.02 -0.01 -0.15 0.00 -0.05 2 6 -0.12 -0.01 -0.01 -0.04 0.02 0.01 0.15 0.00 0.05 3 6 0.09 0.02 0.02 0.00 -0.10 -0.07 -0.01 -0.03 -0.06 4 1 -0.44 -0.19 -0.02 -0.05 0.50 0.18 -0.19 0.15 0.04 5 6 -0.09 0.02 -0.02 0.00 -0.10 0.07 0.01 -0.03 0.06 6 1 0.44 -0.19 0.02 0.05 0.50 -0.18 0.19 0.15 -0.04 7 1 0.43 0.00 0.02 0.32 0.01 -0.22 -0.28 -0.01 -0.25 8 1 -0.43 0.00 -0.02 -0.32 0.01 0.22 0.28 -0.01 0.25 9 6 0.07 0.01 0.01 0.01 0.00 -0.01 -0.06 -0.02 -0.02 10 1 0.06 -0.04 0.03 0.00 -0.03 0.01 -0.10 0.10 -0.06 11 1 0.14 -0.04 0.11 0.04 -0.02 0.03 -0.15 0.12 -0.08 12 6 -0.07 0.01 -0.01 -0.01 0.00 0.01 0.06 -0.02 0.02 13 1 -0.06 -0.04 -0.03 0.00 -0.03 -0.01 0.10 0.10 0.06 14 1 -0.14 -0.04 -0.11 -0.04 -0.02 -0.03 0.15 0.12 0.08 15 6 0.03 -0.06 0.04 -0.02 0.03 0.00 0.13 -0.12 0.06 16 6 -0.03 -0.06 -0.04 0.02 0.03 0.00 -0.13 -0.12 -0.06 17 8 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 0.22 0.00 18 8 -0.01 -0.03 -0.01 0.01 0.02 0.00 0.01 -0.01 0.00 19 8 0.01 -0.03 0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 20 6 -0.02 0.00 -0.01 -0.01 0.02 -0.03 0.02 0.04 -0.04 21 1 0.02 0.02 -0.02 0.02 -0.17 0.11 -0.02 -0.30 0.21 22 6 0.02 0.00 0.01 0.01 0.02 0.03 -0.02 0.04 0.04 23 1 -0.02 0.02 0.02 -0.02 -0.17 -0.11 0.02 -0.30 -0.21 40 41 42 A A A Frequencies -- 1301.4229 1314.8403 1323.8354 Red. masses -- 5.2685 1.8457 3.8218 Frc consts -- 5.2574 1.8800 3.9462 IR Inten -- 8.0739 29.1626 0.8285 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.04 0.05 -0.04 0.04 0.10 0.02 -0.07 -0.11 2 6 0.26 -0.04 0.05 0.04 0.04 -0.10 0.02 0.07 -0.11 3 6 -0.19 -0.06 0.02 0.00 -0.05 -0.09 -0.12 0.29 0.06 4 1 0.43 0.10 0.03 0.09 0.23 0.03 0.10 -0.12 -0.11 5 6 -0.19 0.06 0.02 0.00 -0.05 0.09 -0.12 -0.29 0.06 6 1 0.43 -0.10 0.03 -0.09 0.23 -0.03 0.10 0.12 -0.11 7 1 -0.18 -0.02 0.13 0.05 0.05 0.32 0.46 0.06 -0.14 8 1 -0.18 0.02 0.13 -0.05 0.05 -0.32 0.46 -0.06 -0.14 9 6 -0.13 0.23 -0.06 -0.03 0.02 0.02 0.01 0.02 0.02 10 1 0.08 0.00 0.01 0.15 -0.14 0.06 0.17 -0.04 0.03 11 1 -0.03 0.10 -0.01 -0.01 -0.08 -0.03 -0.03 0.11 0.00 12 6 -0.13 -0.23 -0.06 0.03 0.02 -0.02 0.01 -0.02 0.02 13 1 0.08 0.00 0.01 -0.15 -0.14 -0.06 0.17 0.04 0.03 14 1 -0.03 -0.10 -0.01 0.01 -0.08 0.03 -0.03 -0.11 0.00 15 6 0.02 0.01 -0.01 0.04 -0.04 0.02 -0.03 0.01 -0.03 16 6 0.02 -0.01 -0.01 -0.04 -0.04 -0.02 -0.03 -0.01 -0.03 17 8 0.02 0.00 0.01 0.00 0.06 0.00 0.08 0.00 0.04 18 8 0.02 0.03 0.01 0.01 0.01 0.00 0.00 0.01 0.00 19 8 0.02 -0.03 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 20 6 -0.03 0.00 -0.02 0.01 -0.06 0.05 0.00 -0.01 0.03 21 1 0.13 0.11 -0.11 -0.02 0.40 -0.29 0.03 -0.19 0.16 22 6 -0.03 0.00 -0.02 -0.01 -0.06 -0.05 0.00 0.01 0.03 23 1 0.13 -0.11 -0.11 0.02 0.40 0.29 0.03 0.19 0.15 43 44 45 A A A Frequencies -- 1357.7315 1373.1906 1380.0436 Red. masses -- 2.2209 4.3788 2.0251 Frc consts -- 2.4122 4.8648 2.2724 IR Inten -- 1.6478 59.2464 8.7936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.11 -0.16 -0.01 0.01 -0.01 0.03 0.11 2 6 -0.10 -0.03 0.11 0.16 -0.01 -0.01 0.01 0.03 -0.11 3 6 0.06 0.04 -0.03 0.30 -0.01 -0.01 0.08 -0.02 -0.03 4 1 0.05 -0.13 -0.08 -0.40 0.01 0.05 -0.01 0.02 0.00 5 6 0.06 -0.04 -0.03 -0.30 -0.01 0.01 -0.08 -0.02 0.03 6 1 0.05 0.13 -0.08 0.40 0.01 -0.05 0.01 0.02 0.00 7 1 0.38 -0.02 -0.09 -0.15 -0.02 -0.02 -0.09 0.03 0.07 8 1 0.38 0.02 -0.09 0.15 -0.02 0.02 0.09 0.03 -0.07 9 6 -0.03 0.15 -0.04 -0.10 0.05 -0.06 0.09 -0.10 0.06 10 1 0.18 -0.07 0.03 0.23 -0.22 0.04 0.00 0.40 -0.13 11 1 0.30 -0.22 0.26 0.12 -0.15 0.12 -0.20 0.47 -0.01 12 6 -0.03 -0.15 -0.04 0.10 0.05 0.06 -0.09 -0.10 -0.06 13 1 0.18 0.07 0.03 -0.23 -0.22 -0.04 0.00 0.40 0.13 14 1 0.30 0.22 0.26 -0.12 -0.15 -0.12 0.20 0.47 0.01 15 6 0.00 -0.01 0.00 -0.11 0.07 -0.02 -0.03 0.02 0.00 16 6 0.00 0.01 0.00 0.11 0.07 0.02 0.03 0.02 0.00 17 8 -0.01 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.01 0.00 18 8 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 19 8 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 20 6 0.01 0.01 -0.04 0.01 0.01 -0.02 0.00 0.01 -0.05 21 1 -0.04 0.12 -0.11 -0.01 -0.04 0.03 0.00 -0.02 -0.02 22 6 0.01 -0.01 -0.04 -0.01 0.01 0.02 0.00 0.01 0.05 23 1 -0.04 -0.11 -0.11 0.01 -0.04 -0.03 0.00 -0.02 0.02 46 47 48 A A A Frequencies -- 1402.9130 1405.8715 1416.5648 Red. masses -- 1.2815 2.4216 1.3318 Frc consts -- 1.4861 2.8200 1.5746 IR Inten -- 0.9609 28.0359 20.8635 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.05 0.03 -0.06 0.18 0.01 -0.02 0.04 2 6 -0.01 0.02 0.05 0.03 0.06 0.18 0.01 0.02 0.04 3 6 -0.03 0.00 0.01 0.00 0.05 0.00 -0.02 0.01 -0.01 4 1 -0.01 0.02 0.01 0.26 -0.09 -0.07 0.01 -0.05 -0.03 5 6 0.03 0.00 -0.01 0.00 -0.05 0.00 -0.02 -0.01 -0.01 6 1 0.01 0.02 -0.01 0.26 0.09 -0.07 0.01 0.05 -0.03 7 1 0.00 0.02 -0.06 -0.06 0.04 -0.32 -0.06 0.01 -0.09 8 1 0.00 0.02 0.06 -0.06 -0.04 -0.32 -0.06 -0.01 -0.09 9 6 -0.06 -0.04 -0.04 0.03 -0.07 -0.01 -0.04 -0.08 -0.03 10 1 0.40 0.22 -0.13 -0.40 0.14 -0.05 0.32 0.32 -0.17 11 1 0.16 0.19 0.43 -0.12 0.01 -0.17 0.07 0.31 0.37 12 6 0.06 -0.04 0.04 0.03 0.07 -0.01 -0.04 0.08 -0.03 13 1 -0.40 0.22 0.13 -0.40 -0.14 -0.05 0.32 -0.32 -0.17 14 1 -0.16 0.19 -0.43 -0.12 -0.01 -0.18 0.07 -0.31 0.37 15 6 0.01 0.00 0.00 -0.07 0.05 -0.03 0.04 -0.03 0.02 16 6 -0.01 0.00 0.00 -0.07 -0.05 -0.03 0.04 0.03 0.02 17 8 0.00 0.00 0.00 0.07 0.00 0.03 -0.03 0.00 -0.01 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.02 0.04 -0.01 -0.01 -0.09 0.00 0.00 -0.02 21 1 0.00 0.08 -0.04 0.00 0.06 -0.14 0.00 0.01 -0.02 22 6 0.00 -0.02 -0.04 -0.01 0.01 -0.09 0.00 0.00 -0.02 23 1 0.00 0.08 0.04 0.00 -0.06 -0.14 0.00 -0.01 -0.02 49 50 51 A A A Frequencies -- 1419.6854 1428.5193 1814.3957 Red. masses -- 4.6732 2.5557 8.3955 Frc consts -- 5.5494 3.0728 16.2840 IR Inten -- 120.9521 11.3885 0.0515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.06 -0.02 0.07 -0.15 0.00 -0.05 0.01 2 6 -0.01 0.05 0.06 0.02 0.07 0.15 0.00 0.05 0.01 3 6 -0.11 0.05 -0.03 0.05 -0.02 0.01 -0.01 0.01 0.00 4 1 0.00 -0.21 -0.11 -0.22 0.10 0.07 0.02 -0.01 -0.01 5 6 -0.11 -0.05 -0.03 -0.05 -0.02 -0.01 -0.01 -0.01 0.00 6 1 0.00 0.21 -0.11 0.22 0.10 -0.07 0.02 0.01 -0.01 7 1 0.06 0.03 -0.15 -0.02 0.05 -0.17 0.01 0.01 0.22 8 1 0.06 -0.03 -0.15 0.02 0.05 0.17 0.01 -0.01 0.22 9 6 0.06 0.00 0.02 0.06 -0.03 0.01 0.01 -0.01 0.00 10 1 -0.36 -0.11 0.07 -0.39 0.14 -0.02 -0.02 0.01 0.00 11 1 -0.08 -0.16 -0.28 -0.13 0.06 -0.19 0.00 0.01 -0.01 12 6 0.06 0.00 0.02 -0.06 -0.03 -0.01 0.01 0.01 0.00 13 1 -0.36 0.11 0.07 0.39 0.14 0.02 -0.02 -0.01 0.00 14 1 -0.08 0.16 -0.28 0.13 0.06 0.19 0.00 -0.01 -0.01 15 6 0.26 -0.16 0.11 -0.01 0.01 0.00 0.00 0.00 0.00 16 6 0.26 0.16 0.11 0.01 0.01 0.00 0.00 0.00 0.00 17 8 -0.21 0.00 -0.08 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.01 -0.04 0.01 -0.08 0.16 0.00 0.57 -0.06 21 1 0.00 -0.01 -0.04 -0.01 0.30 -0.13 0.02 0.13 0.31 22 6 0.00 0.01 -0.04 -0.01 -0.08 -0.16 0.00 -0.57 -0.06 23 1 0.00 0.01 -0.04 0.01 0.30 0.13 0.02 -0.13 0.31 52 53 54 A A A Frequencies -- 2096.2762 2173.3465 3027.4721 Red. masses -- 13.1937 13.0429 1.0902 Frc consts -- 34.1596 36.2979 5.8875 IR Inten -- 546.0018 105.1306 0.2554 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.04 -0.02 -0.06 0.00 -0.02 0.00 0.00 0.00 4 1 -0.01 0.01 0.04 0.00 0.02 0.01 0.00 0.00 0.01 5 6 0.04 -0.04 0.02 -0.06 0.00 -0.02 0.00 0.00 0.00 6 1 0.01 0.01 -0.04 0.00 -0.02 0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.18 0.47 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.40 -0.17 0.23 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.18 -0.47 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.40 -0.17 -0.23 15 6 0.31 0.48 0.13 0.27 0.53 0.11 0.00 0.00 0.00 16 6 -0.31 0.48 -0.13 0.27 -0.53 0.11 0.00 0.00 0.00 17 8 0.00 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 8 -0.18 -0.34 -0.07 -0.16 -0.32 -0.07 0.00 0.00 0.00 19 8 0.18 -0.34 0.07 -0.16 0.32 -0.07 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.1299 3053.7831 3061.6615 Red. masses -- 1.0976 1.0723 1.0727 Frc consts -- 6.0161 5.8918 5.9245 IR Inten -- 5.5738 8.8476 49.5678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 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 -0.02 0.05 0.00 0.02 -0.05 4 1 0.00 0.01 -0.03 -0.05 0.25 -0.65 0.05 -0.26 0.66 5 6 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.02 -0.05 6 1 0.00 -0.01 -0.03 0.05 0.25 0.66 0.05 0.26 0.65 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 9 6 0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.19 0.47 0.00 0.00 0.01 0.00 0.01 0.02 11 1 -0.39 -0.18 0.23 0.00 0.00 0.00 -0.01 -0.01 0.01 12 6 0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.05 -0.19 0.47 0.00 0.00 -0.01 0.00 -0.01 0.02 14 1 -0.39 0.18 0.23 0.00 0.00 0.00 -0.01 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3085.3386 3086.5350 3106.0477 Red. masses -- 1.0737 1.0746 1.0473 Frc consts -- 6.0221 6.0319 5.9531 IR Inten -- 35.4205 0.1757 5.2461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.01 0.00 2 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.01 0.04 0.00 0.00 0.00 7 1 0.00 0.71 -0.03 0.00 0.70 -0.02 0.00 0.06 0.00 8 1 0.00 0.70 0.03 0.00 -0.70 -0.03 0.00 -0.06 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 10 1 0.00 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.16 0.46 11 1 -0.01 0.00 0.01 -0.03 -0.02 0.02 0.40 0.17 -0.27 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 13 1 0.00 -0.01 0.01 0.00 0.02 -0.04 0.01 -0.16 0.46 14 1 0.01 0.00 -0.01 -0.03 0.02 0.02 0.40 -0.17 -0.27 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 0.00 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3108.8135 3220.3022 3232.5126 Red. masses -- 1.0510 1.0779 1.0913 Frc consts -- 5.9846 6.5860 6.7185 IR Inten -- 2.1032 48.9642 40.2319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 8 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 9 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.16 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.40 -0.17 0.27 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.16 0.46 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.40 -0.17 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.05 21 1 0.00 0.00 0.00 -0.03 -0.42 -0.57 0.03 0.42 0.57 22 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 0.04 -0.05 23 1 0.00 0.00 0.00 0.03 -0.42 0.57 0.03 -0.42 0.57 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1380.389472048.900562739.26945 X 0.99996 0.00000 0.00867 Y 0.00000 1.00000 0.00000 Z -0.00867 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06275 0.04227 0.03162 Rotational constants (GHZ): 1.30741 0.88083 0.65884 Zero-point vibrational energy 503135.7 (Joules/Mol) 120.25232 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.94 213.23 240.88 282.23 363.47 (Kelvin) 490.15 550.60 581.70 649.50 727.56 850.06 889.35 940.02 957.08 996.11 1055.15 1166.77 1176.77 1240.58 1385.51 1394.04 1434.94 1463.09 1482.39 1491.74 1575.68 1585.16 1607.95 1613.47 1620.77 1657.75 1664.23 1671.82 1696.55 1743.68 1780.89 1804.04 1848.26 1865.98 1872.45 1891.76 1904.70 1953.47 1975.71 1985.57 2018.48 2022.73 2038.12 2042.61 2055.32 2610.51 3016.07 3126.96 4355.85 4388.45 4393.71 4405.04 4439.11 4440.83 4468.90 4472.88 4633.29 4650.86 Zero-point correction= 0.191634 (Hartree/Particle) Thermal correction to Energy= 0.200632 Thermal correction to Enthalpy= 0.201576 Thermal correction to Gibbs Free Energy= 0.157009 Sum of electronic and zero-point Energies= 0.031463 Sum of electronic and thermal Energies= 0.040461 Sum of electronic and thermal Enthalpies= 0.041406 Sum of electronic and thermal Free Energies= -0.003162 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.899 36.461 93.800 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.428 Vibrational 124.121 30.500 21.934 Vibration 1 0.598 1.967 4.091 Vibration 2 0.618 1.905 2.695 Vibration 3 0.624 1.883 2.464 Vibration 4 0.636 1.845 2.169 Vibration 5 0.664 1.758 1.712 Vibration 6 0.720 1.594 1.209 Vibration 7 0.752 1.507 1.029 Vibration 8 0.769 1.461 0.947 Vibration 9 0.810 1.358 0.791 Vibration 10 0.861 1.237 0.644 Vibration 11 0.948 1.051 0.466 Vibration 12 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.603811D-72 -72.219099 -166.290620 Total V=0 0.844027D+16 15.926356 36.671791 Vib (Bot) 0.648874D-86 -86.187839 -198.454834 Vib (Bot) 1 0.285395D+01 0.455446 1.048704 Vib (Bot) 2 0.136887D+01 0.136361 0.313984 Vib (Bot) 3 0.120473D+01 0.080888 0.186252 Vib (Bot) 4 0.101798D+01 0.007738 0.017816 Vib (Bot) 5 0.771614D+00 -0.112600 -0.259270 Vib (Bot) 6 0.544823D+00 -0.263745 -0.607295 Vib (Bot) 7 0.471576D+00 -0.326448 -0.751675 Vib (Bot) 8 0.439462D+00 -0.357079 -0.822205 Vib (Bot) 9 0.379441D+00 -0.420856 -0.969056 Vib (Bot) 10 0.323373D+00 -0.490296 -1.128949 Vib (Bot) 11 0.255113D+00 -0.593267 -1.366047 Vib (Bot) 12 0.237051D+00 -0.625159 -1.439482 Vib (V=0) 0.907017D+02 1.957615 4.507576 Vib (V=0) 1 0.339742D+01 0.531149 1.223016 Vib (V=0) 2 0.195733D+01 0.291663 0.671579 Vib (V=0) 3 0.180436D+01 0.256324 0.590208 Vib (V=0) 4 0.163414D+01 0.213289 0.491117 Vib (V=0) 5 0.141945D+01 0.152120 0.350270 Vib (V=0) 6 0.123948D+01 0.093240 0.214693 Vib (V=0) 7 0.118730D+01 0.074561 0.171683 Vib (V=0) 8 0.116568D+01 0.066578 0.153302 Vib (V=0) 9 0.112767D+01 0.052184 0.120158 Vib (V=0) 10 0.109546D+01 0.039596 0.091172 Vib (V=0) 11 0.106132D+01 0.025847 0.059516 Vib (V=0) 12 0.105335D+01 0.022571 0.051973 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.996380D+06 5.998425 13.811884 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002825 -0.000005516 0.000010317 2 6 -0.000003842 0.000015491 -0.000003430 3 6 0.000004411 0.000002492 0.000000630 4 1 0.000004302 -0.000000021 -0.000001523 5 6 0.000004981 0.000011949 -0.000000406 6 1 -0.000003105 0.000000179 0.000006367 7 1 0.000003582 0.000000107 -0.000005135 8 1 -0.000002771 0.000000796 0.000003202 9 6 0.000013414 0.000000328 0.000005971 10 1 -0.000001099 -0.000001993 0.000000655 11 1 0.000002089 -0.000001614 0.000002735 12 6 -0.000006003 -0.000004692 0.000005469 13 1 -0.000002409 0.000000362 -0.000002010 14 1 0.000002178 0.000000491 -0.000002221 15 6 0.000011121 -0.000016309 -0.000002025 16 6 -0.000007333 0.000008441 -0.000005482 17 8 -0.000007974 0.000000192 -0.000014874 18 8 -0.000001373 0.000001315 0.000000704 19 8 -0.000001817 0.000003996 0.000001036 20 6 0.000006149 -0.000021086 0.000004546 21 1 0.000000754 0.000000440 0.000002087 22 6 -0.000018124 0.000005445 -0.000002678 23 1 0.000000044 -0.000000794 -0.000003938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021086 RMS 0.000006399 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018596 RMS 0.000003931 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00245 0.00500 0.00722 0.01097 0.01465 Eigenvalues --- 0.01527 0.01990 0.02486 0.02507 0.02955 Eigenvalues --- 0.03192 0.03655 0.03755 0.03902 0.04130 Eigenvalues --- 0.04174 0.04208 0.04526 0.04551 0.04678 Eigenvalues --- 0.04983 0.05324 0.06819 0.07188 0.07341 Eigenvalues --- 0.08080 0.08259 0.08354 0.09004 0.10304 Eigenvalues --- 0.10559 0.10991 0.11318 0.14125 0.17309 Eigenvalues --- 0.17357 0.19595 0.21748 0.27674 0.29976 Eigenvalues --- 0.29993 0.31603 0.32029 0.32114 0.32393 Eigenvalues --- 0.32471 0.33247 0.33619 0.34940 0.35689 Eigenvalues --- 0.36064 0.36485 0.37445 0.37819 0.39328 Eigenvalues --- 0.40684 0.42219 0.42236 0.52381 0.57466 Eigenvalues --- 0.70236 1.18746 1.19677 Angle between quadratic step and forces= 72.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90215 0.00002 0.00000 0.00004 0.00004 2.90219 R2 2.11296 0.00000 0.00000 -0.00001 -0.00001 2.11296 R3 2.90433 0.00000 0.00000 -0.00002 -0.00002 2.90432 R4 2.83960 0.00000 0.00000 0.00000 0.00000 2.83960 R5 2.90218 0.00000 0.00000 0.00001 0.00001 2.90219 R6 2.11296 0.00000 0.00000 -0.00001 -0.00001 2.11296 R7 2.90428 0.00002 0.00000 0.00004 0.00004 2.90432 R8 2.83957 0.00002 0.00000 0.00003 0.00003 2.83960 R9 2.11895 0.00000 0.00000 0.00001 0.00001 2.11896 R10 2.92650 0.00001 0.00000 0.00002 0.00002 2.92651 R11 2.85568 0.00001 0.00000 0.00002 0.00002 2.85570 R12 2.11897 0.00000 0.00000 -0.00001 -0.00001 2.11896 R13 2.85568 0.00001 0.00000 0.00002 0.00002 2.85570 R14 2.11510 0.00000 0.00000 -0.00001 -0.00001 2.11509 R15 2.11512 0.00000 0.00000 0.00000 0.00000 2.11512 R16 2.88442 0.00000 0.00000 -0.00001 -0.00001 2.88441 R17 2.11509 0.00000 0.00000 0.00000 0.00000 2.11509 R18 2.11513 0.00000 0.00000 -0.00001 -0.00001 2.11512 R19 2.64193 0.00002 0.00000 0.00004 0.00004 2.64196 R20 2.30507 0.00000 0.00000 -0.00001 -0.00001 2.30507 R21 2.64196 0.00001 0.00000 0.00001 0.00001 2.64196 R22 2.30507 0.00000 0.00000 0.00000 0.00000 2.30507 R23 2.06672 0.00000 0.00000 0.00000 0.00000 2.06671 R24 2.53962 0.00002 0.00000 0.00002 0.00002 2.53965 R25 2.06672 0.00000 0.00000 0.00000 0.00000 2.06671 A1 1.92628 0.00000 0.00000 0.00002 0.00002 1.92631 A2 1.86002 0.00000 0.00000 0.00001 0.00001 1.86003 A3 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A4 1.94357 0.00000 0.00000 -0.00001 -0.00001 1.94356 A5 1.95943 0.00000 0.00000 -0.00002 -0.00002 1.95941 A6 1.87435 0.00000 0.00000 0.00000 0.00000 1.87435 A7 1.92635 0.00000 0.00000 -0.00005 -0.00005 1.92631 A8 1.86006 0.00000 0.00000 -0.00003 -0.00003 1.86003 A9 1.89645 0.00000 0.00000 0.00000 0.00000 1.89646 A10 1.94353 0.00000 0.00000 0.00003 0.00003 1.94356 A11 1.95939 0.00000 0.00000 0.00003 0.00003 1.95941 A12 1.87434 0.00000 0.00000 0.00001 0.00001 1.87435 A13 1.91247 0.00000 0.00000 0.00000 0.00000 1.91247 A14 1.91300 0.00000 0.00000 0.00001 0.00001 1.91301 A15 1.97906 0.00000 0.00000 0.00002 0.00002 1.97907 A16 1.94283 0.00000 0.00000 0.00000 0.00000 1.94283 A17 1.89834 0.00000 0.00000 -0.00002 -0.00002 1.89831 A18 1.81698 0.00000 0.00000 0.00000 0.00000 1.81697 A19 1.91302 0.00000 0.00000 -0.00001 -0.00001 1.91301 A20 1.91253 0.00000 0.00000 -0.00005 -0.00005 1.91247 A21 1.97909 0.00000 0.00000 -0.00002 -0.00002 1.97907 A22 1.94281 0.00000 0.00000 0.00002 0.00002 1.94283 A23 1.81696 0.00000 0.00000 0.00001 0.00001 1.81697 A24 1.89826 0.00000 0.00000 0.00005 0.00005 1.89831 A25 1.91097 0.00000 0.00000 0.00000 0.00000 1.91096 A26 1.90109 0.00000 0.00000 0.00002 0.00002 1.90111 A27 1.92045 0.00000 0.00000 0.00001 0.00001 1.92045 A28 1.87874 0.00000 0.00000 0.00000 0.00000 1.87873 A29 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A30 1.92476 0.00000 0.00000 -0.00002 -0.00002 1.92474 A31 1.92045 0.00000 0.00000 0.00000 0.00000 1.92045 A32 1.91098 0.00000 0.00000 -0.00002 -0.00002 1.91096 A33 1.90110 0.00000 0.00000 0.00001 0.00001 1.90111 A34 1.92720 0.00000 0.00000 -0.00002 -0.00002 1.92718 A35 1.92471 0.00000 0.00000 0.00002 0.00002 1.92474 A36 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A37 1.93852 0.00000 0.00000 0.00000 0.00000 1.93851 A38 2.32324 0.00000 0.00000 0.00001 0.00001 2.32325 A39 2.02116 0.00000 0.00000 -0.00001 -0.00001 2.02115 A40 1.93852 0.00000 0.00000 0.00000 0.00000 1.93851 A41 2.32328 0.00000 0.00000 -0.00002 -0.00002 2.32325 A42 2.02112 0.00000 0.00000 0.00002 0.00002 2.02115 A43 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A44 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A45 1.99445 0.00000 0.00000 0.00000 0.00000 1.99444 A46 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 A47 1.99445 0.00000 0.00000 0.00000 0.00000 1.99444 A48 2.08897 0.00000 0.00000 0.00001 0.00001 2.08897 A49 2.19976 0.00000 0.00000 -0.00001 -0.00001 2.19975 D1 -1.03996 0.00000 0.00000 0.00006 0.00006 -1.03990 D2 3.10645 0.00000 0.00000 0.00005 0.00005 3.10650 D3 1.08456 0.00000 0.00000 0.00004 0.00004 1.08460 D4 1.07277 0.00000 0.00000 0.00006 0.00006 1.07283 D5 -1.06400 0.00000 0.00000 0.00006 0.00006 -1.06394 D6 -3.08590 0.00000 0.00000 0.00005 0.00005 -3.08585 D7 3.08768 0.00000 0.00000 0.00007 0.00007 3.08775 D8 0.95091 0.00000 0.00000 0.00006 0.00006 0.95097 D9 -1.07099 0.00000 0.00000 0.00005 0.00005 -1.07094 D10 1.06880 0.00000 0.00000 0.00000 0.00000 1.06880 D11 -1.05239 0.00000 0.00000 0.00004 0.00004 -1.05235 D12 -3.10258 0.00000 0.00000 0.00004 0.00004 -3.10254 D13 -3.11273 0.00000 0.00000 0.00003 0.00003 -3.11270 D14 1.04927 0.00000 0.00000 0.00007 0.00007 1.04933 D15 -1.00093 0.00000 0.00000 0.00007 0.00007 -1.00086 D16 -0.96094 0.00000 0.00000 0.00000 0.00000 -0.96094 D17 -3.08213 0.00000 0.00000 0.00004 0.00004 -3.08209 D18 1.15086 0.00000 0.00000 0.00004 0.00004 1.15090 D19 2.14777 0.00000 0.00000 0.00005 0.00005 2.14783 D20 -0.99945 0.00000 0.00000 0.00006 0.00006 -0.99939 D21 0.01220 0.00000 0.00000 0.00004 0.00004 0.01224 D22 -3.13502 0.00000 0.00000 0.00005 0.00005 -3.13497 D23 -2.12982 0.00000 0.00000 0.00006 0.00006 -2.12975 D24 1.00615 0.00000 0.00000 0.00007 0.00007 1.00622 D25 -3.10655 0.00000 0.00000 0.00005 0.00005 -3.10650 D26 1.03984 0.00000 0.00000 0.00006 0.00006 1.03990 D27 -1.08465 0.00000 0.00000 0.00005 0.00005 -1.08460 D28 1.06389 0.00000 0.00000 0.00006 0.00006 1.06394 D29 -1.07290 0.00000 0.00000 0.00007 0.00007 -1.07283 D30 3.08580 0.00000 0.00000 0.00005 0.00005 3.08585 D31 -0.95102 0.00000 0.00000 0.00006 0.00006 -0.95097 D32 -3.08782 0.00000 0.00000 0.00007 0.00007 -3.08775 D33 1.07088 0.00000 0.00000 0.00005 0.00005 1.07094 D34 1.05235 0.00000 0.00000 0.00000 0.00000 1.05235 D35 3.10254 0.00000 0.00000 0.00001 0.00001 3.10254 D36 -1.06880 0.00000 0.00000 0.00000 0.00000 -1.06880 D37 -1.04939 0.00000 0.00000 0.00005 0.00005 -1.04933 D38 1.00080 0.00000 0.00000 0.00006 0.00006 1.00086 D39 3.11265 0.00000 0.00000 0.00005 0.00005 3.11270 D40 3.08210 0.00000 0.00000 -0.00001 -0.00001 3.08209 D41 -1.15090 0.00000 0.00000 0.00000 0.00000 -1.15090 D42 0.96095 0.00000 0.00000 -0.00001 -0.00001 0.96094 D43 0.99932 0.00000 0.00000 0.00007 0.00007 0.99939 D44 -2.14794 0.00000 0.00000 0.00011 0.00011 -2.14783 D45 3.13495 0.00000 0.00000 0.00003 0.00003 3.13497 D46 -0.01231 0.00000 0.00000 0.00007 0.00007 -0.01224 D47 -1.00631 0.00000 0.00000 0.00009 0.00009 -1.00622 D48 2.12962 0.00000 0.00000 0.00013 0.00013 2.12975 D49 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D50 2.11875 0.00000 0.00000 -0.00015 -0.00015 2.11860 D51 -2.12235 0.00000 0.00000 -0.00007 -0.00007 -2.12243 D52 -2.11850 0.00000 0.00000 -0.00010 -0.00010 -2.11860 D53 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D54 2.04224 0.00000 0.00000 -0.00008 -0.00008 2.04215 D55 2.12250 0.00000 0.00000 -0.00007 -0.00007 2.12243 D56 -2.04202 0.00000 0.00000 -0.00013 -0.00013 -2.04215 D57 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D58 2.09606 0.00000 0.00000 0.00005 0.00005 2.09611 D59 -1.07224 0.00000 0.00000 0.00007 0.00007 -1.07217 D60 -2.05473 0.00000 0.00000 0.00005 0.00005 -2.05468 D61 1.06016 0.00000 0.00000 0.00007 0.00007 1.06023 D62 0.01813 0.00000 0.00000 0.00004 0.00004 0.01817 D63 3.13302 0.00000 0.00000 0.00005 0.00005 3.13307 D64 -2.09618 0.00000 0.00000 0.00007 0.00007 -2.09611 D65 1.07213 0.00000 0.00000 0.00004 0.00004 1.07217 D66 -0.01822 0.00000 0.00000 0.00006 0.00006 -0.01817 D67 -3.13310 0.00000 0.00000 0.00003 0.00003 -3.13307 D68 2.05457 0.00000 0.00000 0.00011 0.00011 2.05468 D69 -1.06031 0.00000 0.00000 0.00008 0.00008 -1.06023 D70 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D71 2.11151 0.00000 0.00000 -0.00006 -0.00006 2.11145 D72 -2.09755 0.00000 0.00000 -0.00006 -0.00006 -2.09761 D73 -2.11142 0.00000 0.00000 -0.00003 -0.00003 -2.11145 D74 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D75 2.07419 0.00000 0.00000 -0.00006 -0.00006 2.07413 D76 2.09762 0.00000 0.00000 -0.00001 -0.00001 2.09761 D77 -2.07409 0.00000 0.00000 -0.00004 -0.00004 -2.07413 D78 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D79 -0.03057 0.00000 0.00000 -0.00001 -0.00001 -0.03058 D80 3.13267 0.00000 0.00000 -0.00002 -0.00002 3.13265 D81 0.03061 0.00000 0.00000 -0.00003 -0.00003 0.03058 D82 -3.13264 0.00000 0.00000 -0.00001 -0.00001 -3.13265 D83 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D84 -3.13541 0.00000 0.00000 -0.00015 -0.00015 -3.13556 D85 3.13565 0.00000 0.00000 -0.00009 -0.00009 3.13556 D86 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-4.727681D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5358 -DE/DX = 0.0 ! ! R2 R(1,8) 1.1181 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5369 -DE/DX = 0.0 ! ! R4 R(1,20) 1.5027 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5358 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1181 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5369 -DE/DX = 0.0 ! ! R8 R(2,22) 1.5026 -DE/DX = 0.0 ! ! R9 R(3,4) 1.1213 -DE/DX = 0.0 ! ! R10 R(3,5) 1.5486 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5112 -DE/DX = 0.0 ! ! R12 R(5,6) 1.1213 -DE/DX = 0.0 ! ! R13 R(5,16) 1.5112 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1193 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1193 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5264 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1193 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1193 -DE/DX = 0.0 ! ! R19 R(15,17) 1.398 -DE/DX = 0.0 ! ! R20 R(15,18) 1.2198 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3981 -DE/DX = 0.0 ! ! R22 R(16,19) 1.2198 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0937 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3439 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0937 -DE/DX = 0.0 ! ! A1 A(3,1,8) 110.3678 -DE/DX = 0.0 ! ! A2 A(3,1,12) 106.5713 -DE/DX = 0.0 ! ! A3 A(3,1,20) 108.6593 -DE/DX = 0.0 ! ! A4 A(8,1,12) 111.3582 -DE/DX = 0.0 ! ! A5 A(8,1,20) 112.2671 -DE/DX = 0.0 ! ! A6 A(12,1,20) 107.3925 -DE/DX = 0.0 ! ! A7 A(5,2,7) 110.3718 -DE/DX = 0.0 ! ! A8 A(5,2,9) 106.5733 -DE/DX = 0.0 ! ! A9 A(5,2,22) 108.6588 -DE/DX = 0.0 ! ! A10 A(7,2,9) 111.3558 -DE/DX = 0.0 ! ! A11 A(7,2,22) 112.2646 -DE/DX = 0.0 ! ! A12 A(9,2,22) 107.3919 -DE/DX = 0.0 ! ! A13 A(1,3,4) 109.5765 -DE/DX = 0.0 ! ! A14 A(1,3,5) 109.607 -DE/DX = 0.0 ! ! A15 A(1,3,15) 113.3916 -DE/DX = 0.0 ! ! A16 A(4,3,5) 111.3158 -DE/DX = 0.0 ! ! A17 A(4,3,15) 108.7666 -DE/DX = 0.0 ! ! A18 A(5,3,15) 104.105 -DE/DX = 0.0 ! ! A19 A(2,5,3) 109.6078 -DE/DX = 0.0 ! ! A20 A(2,5,6) 109.5798 -DE/DX = 0.0 ! ! A21 A(2,5,16) 113.3935 -DE/DX = 0.0 ! ! A22 A(3,5,6) 111.3146 -DE/DX = 0.0 ! ! A23 A(3,5,16) 104.1043 -DE/DX = 0.0 ! ! A24 A(6,5,16) 108.7623 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.4903 -DE/DX = 0.0 ! ! A26 A(2,9,11) 108.9244 -DE/DX = 0.0 ! ! A27 A(2,9,12) 110.0335 -DE/DX = 0.0 ! ! A28 A(10,9,11) 107.6437 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.4195 -DE/DX = 0.0 ! ! A30 A(11,9,12) 110.2806 -DE/DX = 0.0 ! ! A31 A(1,12,9) 110.0336 -DE/DX = 0.0 ! ! A32 A(1,12,13) 109.4913 -DE/DX = 0.0 ! ! A33 A(1,12,14) 108.9251 -DE/DX = 0.0 ! ! A34 A(9,12,13) 110.4206 -DE/DX = 0.0 ! ! A35 A(9,12,14) 110.278 -DE/DX = 0.0 ! ! A36 A(13,12,14) 107.6434 -DE/DX = 0.0 ! ! A37 A(3,15,17) 111.0687 -DE/DX = 0.0 ! ! A38 A(3,15,18) 133.1119 -DE/DX = 0.0 ! ! A39 A(17,15,18) 115.8039 -DE/DX = 0.0 ! ! A40 A(5,16,17) 111.0687 -DE/DX = 0.0 ! ! A41 A(5,16,19) 133.1139 -DE/DX = 0.0 ! ! A42 A(17,16,19) 115.8019 -DE/DX = 0.0 ! ! A43 A(15,17,16) 109.6235 -DE/DX = 0.0 ! ! A44 A(1,20,21) 119.6893 -DE/DX = 0.0 ! ! A45 A(1,20,22) 114.2733 -DE/DX = 0.0 ! ! A46 A(21,20,22) 126.0365 -DE/DX = 0.0 ! ! A47 A(2,22,20) 114.2733 -DE/DX = 0.0 ! ! A48 A(2,22,23) 119.689 -DE/DX = 0.0 ! ! A49 A(20,22,23) 126.0368 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -59.5855 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 177.9865 -DE/DX = 0.0 ! ! D3 D(8,1,3,15) 62.1405 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 61.4651 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -60.9628 -DE/DX = 0.0 ! ! D6 D(12,1,3,15) -176.8089 -DE/DX = 0.0 ! ! D7 D(20,1,3,4) 176.9108 -DE/DX = 0.0 ! ! D8 D(20,1,3,5) 54.4829 -DE/DX = 0.0 ! ! D9 D(20,1,3,15) -61.3632 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 61.2378 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -60.2972 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -177.7649 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) -178.3465 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 60.1185 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -57.3492 -DE/DX = 0.0 ! ! D16 D(20,1,12,9) -55.0581 -DE/DX = 0.0 ! ! D17 D(20,1,12,13) -176.5931 -DE/DX = 0.0 ! ! D18 D(20,1,12,14) 65.9392 -DE/DX = 0.0 ! ! D19 D(3,1,20,21) 123.0583 -DE/DX = 0.0 ! ! D20 D(3,1,20,22) -57.2643 -DE/DX = 0.0 ! ! D21 D(8,1,20,21) 0.699 -DE/DX = 0.0 ! ! D22 D(8,1,20,22) -179.6235 -DE/DX = 0.0 ! ! D23 D(12,1,20,21) -122.0294 -DE/DX = 0.0 ! ! D24 D(12,1,20,22) 57.648 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -177.9925 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) 59.5784 -DE/DX = 0.0 ! ! D27 D(7,2,5,16) -62.1457 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 60.9562 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -61.4729 -DE/DX = 0.0 ! ! D30 D(9,2,5,16) 176.803 -DE/DX = 0.0 ! ! D31 D(22,2,5,3) -54.4897 -DE/DX = 0.0 ! ! D32 D(22,2,5,6) -176.9188 -DE/DX = 0.0 ! ! D33 D(22,2,5,16) 61.3572 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 60.2952 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 177.7622 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -61.2377 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -60.1254 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 57.3417 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) 178.3417 -DE/DX = 0.0 ! ! D40 D(22,2,9,10) 176.5912 -DE/DX = 0.0 ! ! D41 D(22,2,9,11) -65.9417 -DE/DX = 0.0 ! ! D42 D(22,2,9,12) 55.0583 -DE/DX = 0.0 ! ! D43 D(5,2,22,20) 57.2567 -DE/DX = 0.0 ! ! D44 D(5,2,22,23) -123.0677 -DE/DX = 0.0 ! ! D45 D(7,2,22,20) 179.6191 -DE/DX = 0.0 ! ! D46 D(7,2,22,23) -0.7053 -DE/DX = 0.0 ! ! D47 D(9,2,22,20) -57.6574 -DE/DX = 0.0 ! ! D48 D(9,2,22,23) 122.0182 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) 0.0054 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) 121.3957 -DE/DX = 0.0 ! ! D51 D(1,3,5,16) -121.602 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) -121.3811 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) 0.0093 -DE/DX = 0.0 ! ! D54 D(4,3,5,16) 117.0116 -DE/DX = 0.0 ! ! D55 D(15,3,5,2) 121.6105 -DE/DX = 0.0 ! ! D56 D(15,3,5,6) -116.9992 -DE/DX = 0.0 ! ! D57 D(15,3,5,16) 0.0031 -DE/DX = 0.0 ! ! D58 D(1,3,15,17) 120.0953 -DE/DX = 0.0 ! ! D59 D(1,3,15,18) -61.4345 -DE/DX = 0.0 ! ! D60 D(4,3,15,17) -117.7272 -DE/DX = 0.0 ! ! D61 D(4,3,15,18) 60.743 -DE/DX = 0.0 ! ! D62 D(5,3,15,17) 1.0386 -DE/DX = 0.0 ! ! D63 D(5,3,15,18) 179.5088 -DE/DX = 0.0 ! ! D64 D(2,5,16,17) -120.1022 -DE/DX = 0.0 ! ! D65 D(2,5,16,19) 61.4283 -DE/DX = 0.0 ! ! D66 D(3,5,16,17) -1.044 -DE/DX = 0.0 ! ! D67 D(3,5,16,19) -179.5135 -DE/DX = 0.0 ! ! D68 D(6,5,16,17) 117.718 -DE/DX = 0.0 ! ! D69 D(6,5,16,19) -60.7515 -DE/DX = 0.0 ! ! D70 D(2,9,12,1) 0.0015 -DE/DX = 0.0 ! ! D71 D(2,9,12,13) 120.9806 -DE/DX = 0.0 ! ! D72 D(2,9,12,14) -120.1808 -DE/DX = 0.0 ! ! D73 D(10,9,12,1) -120.9755 -DE/DX = 0.0 ! ! D74 D(10,9,12,13) 0.0036 -DE/DX = 0.0 ! ! D75 D(10,9,12,14) 118.8422 -DE/DX = 0.0 ! ! D76 D(11,9,12,1) 120.1846 -DE/DX = 0.0 ! ! D77 D(11,9,12,13) -118.8363 -DE/DX = 0.0 ! ! D78 D(11,9,12,14) 0.0023 -DE/DX = 0.0 ! ! D79 D(3,15,17,16) -1.7516 -DE/DX = 0.0 ! ! D80 D(18,15,17,16) 179.4888 -DE/DX = 0.0 ! ! D81 D(5,16,17,15) 1.7538 -DE/DX = 0.0 ! ! D82 D(19,16,17,15) -179.4871 -DE/DX = 0.0 ! ! D83 D(1,20,22,2) 0.0059 -DE/DX = 0.0 ! ! D84 D(1,20,22,23) -179.6456 -DE/DX = 0.0 ! ! D85 D(21,20,22,2) 179.6593 -DE/DX = 0.0 ! ! D86 D(21,20,22,23) 0.0079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RAM1|ZDO|C10H10O3|SA4213|11-Dec-20 15|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||O ptFreq_Endo_Min_SemiAM1 SA4213TS||0,1|C,0.7932530567,0.0368975244,0.05 71878995|C,-0.3119517696,2.3670689094,0.0136143066|C,1.3283726581,0.83 88032012,-1.1382726651|H,2.4446256055,0.9184206343,-1.0678585243|C,0.6 647538144,2.2378018713,-1.16448436|H,1.4317109042,3.0538477637,-1.1080 35641|H,-0.8257597974,3.3597752593,-0.0138793841|H,1.2370715919,-0.989 3276354,0.0674035543|C,0.5218463952,2.2037165518,1.2942743503|H,1.3008 25709,3.0062511005,1.3376216869|H,-0.1474912953,2.33231876,2.182091234 2|C,1.1758546869,0.8248013833,1.3200835066|H,2.2894684359,0.9217592243 ,1.3767024078|H,0.8389156085,0.2524613161,2.2210177751|C,0.9674509543, 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 13:39:51 2015.