Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1556. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-exte nsion-prod.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 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=3900000,71=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=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.18576 -0.44892 0. C 1.72901 -0.44892 0. C 1.72894 1.09427 0. C 0.18572 1.09427 -0.00027 H -0.26724 -0.90203 -0.90642 H 2.18191 -0.90173 -0.90662 H 2.18189 -0.90197 0.90653 H 2.18187 1.54703 -0.90666 H 2.18167 1.5474 0.9065 H -0.26698 1.5468 -0.90724 C -0.44226 -1.07736 1.25787 C -0.44313 1.72311 1.25699 O -1.32879 -1.96368 1.14804 O -0.44709 2.97265 1.40602 O 0.08597 -0.80852 2.58533 O -1.12706 1.04047 2.22838 C -0.11007 -1.86973 3.52357 H 0.3526 -1.61345 4.45371 H -1.15815 -2.02158 3.67644 H 0.32866 -2.76822 3.1426 C -2.05014 1.80164 3.01161 H -1.51231 2.50115 3.61686 H -2.71719 2.33013 2.36303 H -2.61162 1.1432 3.64097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(1,5) 1.11 estimate D2E/DX2 ! ! R4 R(1,11) 1.54 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,6) 1.11 estimate D2E/DX2 ! ! R7 R(2,7) 1.11 estimate D2E/DX2 ! ! R8 R(3,4) 1.5432 estimate D2E/DX2 ! ! R9 R(3,8) 1.11 estimate D2E/DX2 ! ! R10 R(3,9) 1.11 estimate D2E/DX2 ! ! R11 R(4,10) 1.1101 estimate D2E/DX2 ! ! R12 R(4,12) 1.54 estimate D2E/DX2 ! ! R13 R(11,13) 1.2584 estimate D2E/DX2 ! ! R14 R(11,15) 1.4538 estimate D2E/DX2 ! ! R15 R(12,14) 1.2584 estimate D2E/DX2 ! ! R16 R(12,16) 1.3702 estimate D2E/DX2 ! ! R17 R(15,17) 1.43 estimate D2E/DX2 ! ! R18 R(16,21) 1.43 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! R21 R(17,20) 1.07 estimate D2E/DX2 ! ! R22 R(21,22) 1.07 estimate D2E/DX2 ! ! R23 R(21,23) 1.07 estimate D2E/DX2 ! ! R24 R(21,24) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0016 estimate D2E/DX2 ! ! A2 A(2,1,5) 114.0856 estimate D2E/DX2 ! ! A3 A(2,1,11) 114.0671 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0826 estimate D2E/DX2 ! ! A5 A(4,1,11) 114.0925 estimate D2E/DX2 ! ! A6 A(5,1,11) 109.5109 estimate D2E/DX2 ! ! A7 A(1,2,3) 89.9977 estimate D2E/DX2 ! ! A8 A(1,2,6) 114.0807 estimate D2E/DX2 ! ! A9 A(1,2,7) 114.0787 estimate D2E/DX2 ! ! A10 A(3,2,6) 114.0763 estimate D2E/DX2 ! ! A11 A(3,2,7) 114.0896 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.5156 estimate D2E/DX2 ! ! A13 A(2,3,4) 90.0022 estimate D2E/DX2 ! ! A14 A(2,3,8) 114.0706 estimate D2E/DX2 ! ! A15 A(2,3,9) 114.093 estimate D2E/DX2 ! ! A16 A(4,3,8) 114.0724 estimate D2E/DX2 ! ! A17 A(4,3,9) 114.0802 estimate D2E/DX2 ! ! A18 A(8,3,9) 109.5196 estimate D2E/DX2 ! ! A19 A(1,4,3) 89.9985 estimate D2E/DX2 ! ! A20 A(1,4,10) 114.067 estimate D2E/DX2 ! ! A21 A(1,4,12) 114.0921 estimate D2E/DX2 ! ! A22 A(3,4,10) 114.0758 estimate D2E/DX2 ! ! A23 A(3,4,12) 114.0918 estimate D2E/DX2 ! ! A24 A(10,4,12) 109.5139 estimate D2E/DX2 ! ! A25 A(1,11,13) 120.2269 estimate D2E/DX2 ! ! A26 A(1,11,15) 121.4793 estimate D2E/DX2 ! ! A27 A(13,11,15) 117.77 estimate D2E/DX2 ! ! A28 A(4,12,14) 120.2269 estimate D2E/DX2 ! ! A29 A(4,12,16) 125.3932 estimate D2E/DX2 ! ! A30 A(14,12,16) 114.1534 estimate D2E/DX2 ! ! A31 A(11,15,17) 114.3342 estimate D2E/DX2 ! ! A32 A(12,16,21) 116.4438 estimate D2E/DX2 ! ! A33 A(15,17,18) 109.4712 estimate D2E/DX2 ! ! A34 A(15,17,19) 109.4712 estimate D2E/DX2 ! ! A35 A(15,17,20) 109.4712 estimate D2E/DX2 ! ! A36 A(18,17,19) 109.4713 estimate D2E/DX2 ! ! A37 A(18,17,20) 109.4712 estimate D2E/DX2 ! ! A38 A(19,17,20) 109.4712 estimate D2E/DX2 ! ! A39 A(16,21,22) 109.4712 estimate D2E/DX2 ! ! A40 A(16,21,23) 109.4712 estimate D2E/DX2 ! ! A41 A(16,21,24) 109.4712 estimate D2E/DX2 ! ! A42 A(22,21,23) 109.4713 estimate D2E/DX2 ! ! A43 A(22,21,24) 109.4712 estimate D2E/DX2 ! ! A44 A(23,21,24) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.01 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -116.53 estimate D2E/DX2 ! ! D3 D(4,1,2,7) 116.5645 estimate D2E/DX2 ! ! D4 D(5,1,2,3) 116.5601 estimate D2E/DX2 ! ! D5 D(5,1,2,6) 0.0201 estimate D2E/DX2 ! ! D6 D(5,1,2,7) -126.8854 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -116.547 estimate D2E/DX2 ! ! D8 D(11,1,2,6) 126.9129 estimate D2E/DX2 ! ! D9 D(11,1,2,7) 0.0074 estimate D2E/DX2 ! ! D10 D(2,1,4,3) -0.01 estimate D2E/DX2 ! ! D11 D(2,1,4,10) 116.5268 estimate D2E/DX2 ! ! D12 D(2,1,4,12) -116.5703 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -116.5628 estimate D2E/DX2 ! ! D14 D(5,1,4,10) -0.026 estimate D2E/DX2 ! ! D15 D(5,1,4,12) 126.877 estimate D2E/DX2 ! ! D16 D(11,1,4,3) 116.5243 estimate D2E/DX2 ! ! D17 D(11,1,4,10) -126.9389 estimate D2E/DX2 ! ! D18 D(11,1,4,12) -0.036 estimate D2E/DX2 ! ! D19 D(2,1,11,13) -129.253 estimate D2E/DX2 ! ! D20 D(2,1,11,15) 42.2606 estimate D2E/DX2 ! ! D21 D(4,1,11,13) 129.2245 estimate D2E/DX2 ! ! D22 D(4,1,11,15) -59.2618 estimate D2E/DX2 ! ! D23 D(5,1,11,13) -0.0227 estimate D2E/DX2 ! ! D24 D(5,1,11,15) 171.491 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -0.01 estimate D2E/DX2 ! ! D26 D(1,2,3,8) -116.5456 estimate D2E/DX2 ! ! D27 D(1,2,3,9) 116.5393 estimate D2E/DX2 ! ! D28 D(6,2,3,4) 116.5339 estimate D2E/DX2 ! ! D29 D(6,2,3,8) -0.0017 estimate D2E/DX2 ! ! D30 D(6,2,3,9) -126.9168 estimate D2E/DX2 ! ! D31 D(7,2,3,4) -116.5547 estimate D2E/DX2 ! ! D32 D(7,2,3,8) 126.9097 estimate D2E/DX2 ! ! D33 D(7,2,3,9) -0.0054 estimate D2E/DX2 ! ! D34 D(2,3,4,1) 0.01 estimate D2E/DX2 ! ! D35 D(2,3,4,10) -116.5189 estimate D2E/DX2 ! ! D36 D(2,3,4,12) 116.5706 estimate D2E/DX2 ! ! D37 D(8,3,4,1) 116.544 estimate D2E/DX2 ! ! D38 D(8,3,4,10) 0.0151 estimate D2E/DX2 ! ! D39 D(8,3,4,12) -126.8954 estimate D2E/DX2 ! ! D40 D(9,3,4,1) -116.5508 estimate D2E/DX2 ! ! D41 D(9,3,4,10) 126.9203 estimate D2E/DX2 ! ! D42 D(9,3,4,12) 0.0098 estimate D2E/DX2 ! ! D43 D(1,4,12,14) 176.6655 estimate D2E/DX2 ! ! D44 D(1,4,12,16) -9.132 estimate D2E/DX2 ! ! D45 D(3,4,12,14) 75.1335 estimate D2E/DX2 ! ! D46 D(3,4,12,16) -110.664 estimate D2E/DX2 ! ! D47 D(10,4,12,14) -54.1064 estimate D2E/DX2 ! ! D48 D(10,4,12,16) 120.0961 estimate D2E/DX2 ! ! D49 D(1,11,15,17) -150.9774 estimate D2E/DX2 ! ! D50 D(13,11,15,17) 20.7371 estimate D2E/DX2 ! ! D51 D(4,12,16,21) -156.6593 estimate D2E/DX2 ! ! D52 D(14,12,16,21) 17.8517 estimate D2E/DX2 ! ! D53 D(11,15,17,18) 176.9286 estimate D2E/DX2 ! ! D54 D(11,15,17,19) -63.0713 estimate D2E/DX2 ! ! D55 D(11,15,17,20) 56.9287 estimate D2E/DX2 ! ! D56 D(12,16,21,22) -67.4289 estimate D2E/DX2 ! ! D57 D(12,16,21,23) 52.5711 estimate D2E/DX2 ! ! D58 D(12,16,21,24) 172.5711 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 136 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185759 -0.448916 0.000000 2 6 0 1.729006 -0.448916 0.000000 3 6 0 1.728945 1.094274 0.000000 4 6 0 0.185716 1.094271 -0.000270 5 1 0 -0.267235 -0.902029 -0.906420 6 1 0 2.181914 -0.901729 -0.906615 7 1 0 2.181886 -0.901971 0.906530 8 1 0 2.181871 1.547028 -0.906656 9 1 0 2.181670 1.547404 0.906504 10 1 0 -0.266983 1.546800 -0.907235 11 6 0 -0.442263 -1.077359 1.257875 12 6 0 -0.443132 1.723109 1.256994 13 8 0 -1.328793 -1.963683 1.148042 14 8 0 -0.447093 2.972648 1.406016 15 8 0 0.085965 -0.808517 2.585328 16 8 0 -1.127065 1.040469 2.228385 17 6 0 -0.110067 -1.869731 3.523569 18 1 0 0.352600 -1.613454 4.453709 19 1 0 -1.158147 -2.021580 3.676442 20 1 0 0.328665 -2.768215 3.142595 21 6 0 -2.050145 1.801643 3.011607 22 1 0 -1.512315 2.501146 3.616863 23 1 0 -2.717195 2.330129 2.363034 24 1 0 -2.611621 1.143203 3.640973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543247 0.000000 3 C 2.182397 1.543190 0.000000 4 C 1.543187 2.182469 1.543229 0.000000 5 H 1.110005 2.238724 2.965056 2.238635 0.000000 6 H 2.238666 1.110007 2.238562 2.964841 2.449149 7 H 2.238656 1.110025 2.238738 2.965124 3.047127 8 H 2.964841 2.238505 1.110024 2.238562 3.463524 9 H 2.964912 2.238738 1.109971 2.238616 3.909418 10 H 2.238511 2.964782 2.238657 1.110092 2.448829 11 C 1.540000 2.586812 3.318490 2.587134 2.178428 12 C 2.587128 3.319022 2.587158 1.540000 3.406266 13 O 2.430306 3.600368 4.474244 3.600478 2.544568 14 O 3.752930 4.291781 3.200048 2.430306 4.515842 15 O 2.612124 3.084285 3.606094 3.211832 3.510812 16 O 2.984539 3.916772 3.622897 2.587120 3.786768 17 C 3.810743 4.220952 4.958107 4.614134 4.537174 18 H 4.606464 4.804806 5.390885 5.215127 5.442546 19 H 4.218480 4.932053 5.617834 5.003269 4.801014 20 H 3.908385 4.149217 5.172573 4.981650 4.498029 21 C 4.374250 5.330739 4.883817 3.817179 5.083262 22 H 4.966691 5.682493 5.056357 4.236302 5.795853 23 H 4.661991 5.751149 5.184537 3.942010 5.209461 24 H 4.859718 5.884944 5.665650 4.591964 5.509800 6 7 8 9 10 6 H 0.000000 7 H 1.813145 0.000000 8 H 2.448757 3.047169 0.000000 9 H 3.047237 2.449375 1.813160 0.000000 10 H 3.463003 3.909371 2.448854 3.047220 0.000000 11 C 3.406195 2.653367 4.296356 3.727983 3.406557 12 C 4.296725 3.728886 3.406321 2.653922 2.178532 13 O 4.204096 3.675653 5.373233 4.970857 4.204176 14 O 5.222139 4.708894 3.780515 3.031703 2.723346 15 O 4.073739 2.687002 4.704823 3.572225 4.227302 16 O 4.954765 4.058267 4.586299 3.598899 3.290626 17 C 5.081017 3.610886 6.045999 4.876258 5.597261 18 H 5.708416 4.054007 6.486015 5.091088 6.253863 19 H 5.780526 4.481267 6.700407 5.618236 5.876870 20 H 4.828499 3.452141 6.200978 5.201759 5.947712 21 C 6.369537 5.445270 5.773004 4.733323 4.312996 22 H 6.759344 5.707384 5.917733 4.679871 4.788433 23 H 6.718391 6.047220 5.941798 5.170397 4.160745 24 H 6.916667 5.885374 6.619786 5.533203 5.132875 11 12 13 14 15 11 C 0.000000 12 C 2.800468 0.000000 13 O 1.258400 3.793244 0.000000 14 O 4.052718 1.258400 5.021087 0.000000 15 O 1.453765 2.907498 2.324165 3.996515 0.000000 16 O 2.428177 1.370168 3.198870 2.207253 2.240000 17 C 2.423133 4.261079 2.671563 5.295871 1.430000 18 H 3.336549 4.688798 3.725208 5.564195 2.051796 19 H 2.693234 4.515270 2.534813 5.531974 2.051796 20 H 2.646789 4.931851 2.715268 6.047728 2.051796 21 C 3.734905 2.380614 4.262735 2.553224 3.399649 22 H 4.417639 2.705083 5.105239 2.498971 3.817386 23 H 4.243545 2.600607 4.673403 2.545992 4.214050 24 H 3.913588 3.274445 4.184865 3.609305 3.492931 16 17 18 19 20 16 O 0.000000 17 C 3.343808 0.000000 18 H 3.766269 1.070000 0.000000 19 H 3.387326 1.070000 1.747303 0.000000 20 H 4.178637 1.070000 1.747303 1.747303 0.000000 21 C 1.430000 4.183897 4.417661 3.981795 5.153591 22 H 2.051796 4.591249 4.594361 4.536963 5.601813 23 H 2.051796 5.077675 5.417232 4.805522 5.989832 24 H 2.051796 3.917822 4.128717 3.482771 4.918623 21 22 23 24 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 0.000000 24 H 1.070000 1.747303 1.747303 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109861 -1.461297 0.735670 2 6 0 -0.017118 -2.453362 -0.439615 3 6 0 -1.455444 -1.959200 -0.701261 4 6 0 -1.328559 -0.967336 0.474179 5 1 0 0.249616 -1.945923 1.724466 6 1 0 0.047750 -3.520381 -0.140652 7 1 0 0.687769 -2.258736 -1.274726 8 1 0 -2.234626 -2.736301 -0.555851 9 1 0 -1.595164 -1.474337 -1.689908 10 1 0 -2.033124 -1.162549 1.309514 11 6 0 1.191132 -0.383491 0.533710 12 6 0 -1.419285 0.513152 0.060023 13 8 0 2.051419 -0.173817 1.427865 14 8 0 -2.531008 1.019493 -0.242071 15 8 0 1.365503 0.286752 -0.744493 16 8 0 -0.383989 1.410192 0.089032 17 6 0 2.701807 0.725863 -1.002118 18 1 0 2.753087 1.157752 -1.979739 19 1 0 2.983518 1.457372 -0.273809 20 1 0 3.368710 -0.108969 -0.945576 21 6 0 -0.741120 2.792328 0.173027 22 1 0 -1.223773 3.091742 -0.733779 23 1 0 -1.407667 2.939036 0.997097 24 1 0 0.140858 3.380393 0.318614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0834275 0.9697463 0.6283554 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.2049723934 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.226521774617 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9945 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16572 -1.14885 -1.13564 -1.10330 -1.09638 Alpha occ. eigenvalues -- -0.97323 -0.94640 -0.90088 -0.89753 -0.78783 Alpha occ. eigenvalues -- -0.78452 -0.71634 -0.66598 -0.65704 -0.62755 Alpha occ. eigenvalues -- -0.61227 -0.60294 -0.59447 -0.58214 -0.56114 Alpha occ. eigenvalues -- -0.53968 -0.52598 -0.52300 -0.51040 -0.49416 Alpha occ. eigenvalues -- -0.48433 -0.47653 -0.46030 -0.45100 -0.44986 Alpha occ. eigenvalues -- -0.41451 -0.40475 -0.39803 -0.38870 Alpha virt. eigenvalues -- -0.00005 0.01324 0.02562 0.04190 0.08427 Alpha virt. eigenvalues -- 0.09333 0.09778 0.10050 0.11140 0.12962 Alpha virt. eigenvalues -- 0.13684 0.15041 0.16056 0.16730 0.17022 Alpha virt. eigenvalues -- 0.17968 0.18351 0.19652 0.19677 0.19853 Alpha virt. eigenvalues -- 0.19900 0.19986 0.20322 0.20550 0.21956 Alpha virt. eigenvalues -- 0.22097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.193442 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.263552 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.250097 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162356 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.815939 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848456 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 24 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.837120 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846455 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.835556 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.818304 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.383123 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.412209 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 24 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.521131 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.549310 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.413261 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.396424 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.176094 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846963 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.851322 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.866653 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.159318 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.848883 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858610 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845421 Mulliken charges: 1 1 C -0.193442 2 C -0.263552 3 C -0.250097 4 C -0.162356 5 H 0.184061 6 H 0.151544 7 H 0.162880 8 H 0.153545 9 H 0.164444 10 H 0.181696 11 C 0.616877 12 C 0.587791 13 O -0.521131 14 O -0.549310 15 O -0.413261 16 O -0.396424 17 C -0.176094 18 H 0.153037 19 H 0.148678 20 H 0.133347 21 C -0.159318 22 H 0.151117 23 H 0.141390 24 H 0.154579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009381 2 C 0.050871 3 C 0.067893 4 C 0.019340 11 C 0.616877 12 C 0.587791 13 O -0.521131 14 O -0.549310 15 O -0.413261 16 O -0.396424 17 C 0.258968 21 C 0.287767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8004 Y= -1.7337 Z= -0.8416 Tot= 2.0868 N-N= 4.582049723934D+02 E-N=-8.293310766748D+02 KE=-4.136911369871D+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 -0.007218670 -0.004511859 0.029241889 2 6 0.007237313 -0.004699832 -0.000449448 3 6 0.006995099 0.004570359 0.000736421 4 6 -0.014768367 -0.001251425 0.029219019 5 1 -0.002212270 -0.001651168 0.003325667 6 1 -0.002092583 0.001040838 0.006833077 7 1 -0.000968750 0.001397238 -0.005702370 8 1 -0.002131656 -0.000604628 0.006961532 9 1 -0.000719487 -0.000601333 -0.006060289 10 1 -0.001709160 0.002029074 0.003667565 11 6 -0.033877158 -0.060919799 0.010550539 12 6 -0.001395081 0.085208570 -0.006508255 13 8 0.050975721 0.052696981 0.010396852 14 8 0.006631369 -0.050712413 -0.013957269 15 8 0.003918606 0.003581951 -0.054955385 16 8 0.007473443 -0.031167227 -0.021643434 17 6 -0.008406734 -0.008947017 -0.002507136 18 1 0.008136445 0.012665287 0.006350197 19 1 -0.016566481 -0.002411606 0.002454869 20 1 0.006386667 -0.013003997 -0.005365474 21 6 -0.004652044 0.014972767 0.005163874 22 1 0.009183038 0.010976863 0.009036291 23 1 -0.009973066 0.008299853 -0.009709353 24 1 -0.000246196 -0.016957476 0.002920621 ------------------------------------------------------------------- Cartesian Forces: Max 0.085208570 RMS 0.020256499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.073935210 RMS 0.012578209 Search for a local minimum. Step number 1 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.00479 0.00688 Eigenvalues --- 0.00981 0.01295 0.01295 0.02086 0.02427 Eigenvalues --- 0.02431 0.03201 0.03838 0.04603 0.04867 Eigenvalues --- 0.04867 0.05136 0.06093 0.06113 0.06296 Eigenvalues --- 0.06365 0.06743 0.08312 0.09185 0.10344 Eigenvalues --- 0.10344 0.10344 0.10344 0.11294 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19066 0.24881 0.24956 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25288 0.25767 0.28234 Eigenvalues --- 0.28238 0.28519 0.28519 0.32590 0.32597 Eigenvalues --- 0.32597 0.32599 0.32599 0.32603 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37756 0.40989 0.40989 0.50944 0.80209 Eigenvalues --- 0.80209 RFO step: Lambda=-5.61976721D-02 EMin= 2.30000023D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.18342956 RMS(Int)= 0.00361761 Iteration 2 RMS(Cart)= 0.00856469 RMS(Int)= 0.00038360 Iteration 3 RMS(Cart)= 0.00002078 RMS(Int)= 0.00038337 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91631 0.00307 0.00000 0.00850 0.00804 2.92435 R2 2.91620 0.02409 0.00000 0.05661 0.05649 2.97269 R3 2.09761 -0.00114 0.00000 -0.00246 -0.00246 2.09514 R4 2.91018 -0.02466 0.00000 -0.05973 -0.05973 2.85045 R5 2.91621 0.00067 0.00000 0.00387 0.00399 2.92019 R6 2.09761 -0.00686 0.00000 -0.01484 -0.01484 2.08277 R7 2.09764 -0.00562 0.00000 -0.01217 -0.01217 2.08548 R8 2.91628 0.00525 0.00000 0.01182 0.01229 2.92857 R9 2.09764 -0.00680 0.00000 -0.01472 -0.01472 2.08292 R10 2.09754 -0.00549 0.00000 -0.01187 -0.01187 2.08567 R11 2.09777 -0.00147 0.00000 -0.00319 -0.00319 2.09458 R12 2.91018 -0.02277 0.00000 -0.05517 -0.05517 2.85501 R13 2.37803 -0.07394 0.00000 -0.07123 -0.07123 2.30680 R14 2.74722 -0.05320 0.00000 -0.10143 -0.10143 2.64579 R15 2.37803 -0.05203 0.00000 -0.05013 -0.05013 2.32790 R16 2.58924 -0.00407 0.00000 -0.00595 -0.00595 2.58329 R17 2.70231 0.01073 0.00000 0.01903 0.01903 2.72134 R18 2.70231 0.01694 0.00000 0.03005 0.03005 2.73236 R19 2.02201 0.01207 0.00000 0.02330 0.02330 2.04530 R20 2.02201 0.01692 0.00000 0.03265 0.03265 2.05466 R21 2.02201 0.01545 0.00000 0.02981 0.02981 2.05182 R22 2.02201 0.01690 0.00000 0.03262 0.03262 2.05463 R23 2.02201 0.01620 0.00000 0.03127 0.03127 2.05327 R24 2.02201 0.01228 0.00000 0.02370 0.02370 2.04571 A1 1.57082 -0.00215 0.00000 -0.00520 -0.00453 1.56629 A2 1.99117 0.00411 0.00000 0.01118 0.01023 2.00140 A3 1.99085 -0.00731 0.00000 -0.03864 -0.03912 1.95173 A4 1.99112 -0.00432 0.00000 -0.02484 -0.02482 1.96630 A5 1.99129 0.01669 0.00000 0.09826 0.09900 2.09029 A6 1.91132 -0.00572 0.00000 -0.03266 -0.03347 1.87786 A7 1.57076 0.00290 0.00000 0.00634 0.00586 1.57662 A8 1.99108 -0.00068 0.00000 -0.00053 -0.00033 1.99076 A9 1.99105 -0.00042 0.00000 0.00151 0.00147 1.99252 A10 1.99101 -0.00476 0.00000 -0.01070 -0.01052 1.98048 A11 1.99124 0.00402 0.00000 0.01446 0.01453 2.00577 A12 1.91141 -0.00060 0.00000 -0.00823 -0.00828 1.90313 A13 1.57083 0.00513 0.00000 0.01174 0.01203 1.58286 A14 1.99091 -0.00543 0.00000 -0.01771 -0.01769 1.97322 A15 1.99130 0.00390 0.00000 0.02275 0.02242 2.01372 A16 1.99094 -0.00172 0.00000 -0.00841 -0.00856 1.98238 A17 1.99107 -0.00075 0.00000 0.00614 0.00573 1.99680 A18 1.91148 -0.00046 0.00000 -0.01050 -0.01029 1.90119 A19 1.57077 -0.00588 0.00000 -0.01288 -0.01345 1.55732 A20 1.99084 -0.00104 0.00000 -0.00694 -0.00639 1.98445 A21 1.99128 0.01749 0.00000 0.09754 0.09768 2.08896 A22 1.99100 0.00404 0.00000 -0.00085 -0.00150 1.98950 A23 1.99128 -0.00069 0.00000 0.00203 0.00074 1.99202 A24 1.91138 -0.01150 0.00000 -0.06345 -0.06375 1.84763 A25 2.09836 0.01513 0.00000 0.03999 0.03983 2.13819 A26 2.12021 -0.02028 0.00000 -0.05573 -0.05586 2.06435 A27 2.05547 0.00481 0.00000 0.01195 0.01183 2.06731 A28 2.09836 0.00000 0.00000 -0.00005 -0.00004 2.09831 A29 2.18852 -0.02342 0.00000 -0.06326 -0.06326 2.12527 A30 1.99235 0.02332 0.00000 0.06301 0.06300 2.05536 A31 1.99551 -0.00581 0.00000 -0.01569 -0.01569 1.97982 A32 2.03233 -0.00095 0.00000 -0.00257 -0.00257 2.02975 A33 1.91063 -0.01747 0.00000 -0.06933 -0.06950 1.84114 A34 1.91063 0.00308 0.00000 0.01290 0.01266 1.92330 A35 1.91063 0.00341 0.00000 0.01445 0.01424 1.92487 A36 1.91063 0.00460 0.00000 0.01480 0.01460 1.92524 A37 1.91063 0.00495 0.00000 0.01670 0.01655 1.92719 A38 1.91063 0.00142 0.00000 0.01048 0.01020 1.92083 A39 1.91063 0.00197 0.00000 0.00849 0.00820 1.91883 A40 1.91063 0.00389 0.00000 0.01636 0.01616 1.92680 A41 1.91063 -0.01872 0.00000 -0.07404 -0.07426 1.83637 A42 1.91063 0.00157 0.00000 0.01088 0.01061 1.92124 A43 1.91063 0.00566 0.00000 0.01872 0.01840 1.92903 A44 1.91063 0.00563 0.00000 0.01959 0.01947 1.93010 D1 0.00017 0.00038 0.00000 0.00932 0.00937 0.00955 D2 -2.03383 0.00441 0.00000 0.01824 0.01828 -2.01555 D3 2.03443 0.00623 0.00000 0.02899 0.02894 2.06338 D4 2.03436 -0.00461 0.00000 -0.01855 -0.01846 2.01589 D5 0.00035 -0.00058 0.00000 -0.00963 -0.00956 -0.00921 D6 -2.21457 0.00124 0.00000 0.00112 0.00111 -2.21346 D7 -2.03413 -0.01557 0.00000 -0.08928 -0.08923 -2.12336 D8 2.21505 -0.01154 0.00000 -0.08036 -0.08032 2.13473 D9 0.00013 -0.00972 0.00000 -0.06961 -0.06966 -0.06953 D10 -0.00017 -0.00038 0.00000 -0.00932 -0.00934 -0.00952 D11 2.03378 0.00097 0.00000 -0.01825 -0.01896 2.01482 D12 -2.03454 -0.00058 0.00000 -0.02695 -0.02718 -2.06171 D13 -2.03440 -0.00293 0.00000 -0.01367 -0.01319 -2.04760 D14 -0.00045 -0.00158 0.00000 -0.02260 -0.02281 -0.02326 D15 2.21442 -0.00313 0.00000 -0.03130 -0.03103 2.18339 D16 2.03373 -0.00590 0.00000 -0.03318 -0.03270 2.00103 D17 -2.21550 -0.00455 0.00000 -0.04210 -0.04232 -2.25782 D18 -0.00063 -0.00610 0.00000 -0.05081 -0.05054 -0.05116 D19 -2.25589 0.00005 0.00000 -0.01442 -0.01565 -2.27154 D20 0.73759 -0.00230 0.00000 -0.04381 -0.04519 0.69240 D21 2.25539 -0.00244 0.00000 -0.04065 -0.03989 2.21550 D22 -1.03431 -0.00479 0.00000 -0.07004 -0.06943 -1.10374 D23 -0.00040 -0.00530 0.00000 -0.05916 -0.05846 -0.05886 D24 2.99308 -0.00764 0.00000 -0.08855 -0.08800 2.90508 D25 -0.00017 -0.00038 0.00000 -0.00932 -0.00952 -0.00969 D26 -2.03410 0.00019 0.00000 -0.00184 -0.00194 -2.03604 D27 2.03399 0.00222 0.00000 0.00850 0.00863 2.04263 D28 2.03390 -0.00075 0.00000 -0.00913 -0.00933 2.02457 D29 -0.00003 -0.00019 0.00000 -0.00165 -0.00176 -0.00179 D30 -2.21512 0.00185 0.00000 0.00869 0.00881 -2.20630 D31 -2.03426 -0.00226 0.00000 -0.01741 -0.01756 -2.05182 D32 2.21499 -0.00169 0.00000 -0.00993 -0.00998 2.20501 D33 -0.00009 0.00034 0.00000 0.00041 0.00059 0.00050 D34 0.00017 0.00038 0.00000 0.00932 0.00936 0.00953 D35 -2.03364 0.00357 0.00000 0.02370 0.02344 -2.01020 D36 2.03454 0.01684 0.00000 0.11239 0.11235 2.14689 D37 2.03408 -0.00351 0.00000 -0.00648 -0.00633 2.02774 D38 0.00026 -0.00032 0.00000 0.00790 0.00775 0.00801 D39 -2.21474 0.01295 0.00000 0.09658 0.09666 -2.11808 D40 -2.03420 -0.00638 0.00000 -0.02335 -0.02334 -2.05754 D41 2.21518 -0.00318 0.00000 -0.00897 -0.00926 2.20591 D42 0.00017 0.01009 0.00000 0.07971 0.07965 0.07982 D43 3.08339 -0.00267 0.00000 -0.02402 -0.02314 3.06025 D44 -0.15938 -0.00249 0.00000 -0.02407 -0.02312 -0.18251 D45 1.31133 -0.00467 0.00000 -0.06277 -0.06263 1.24869 D46 -1.93145 -0.00449 0.00000 -0.06282 -0.06262 -1.99407 D47 -0.94433 0.00033 0.00000 -0.00828 -0.00939 -0.95372 D48 2.09607 0.00051 0.00000 -0.00833 -0.00937 2.08670 D49 -2.63505 -0.00459 0.00000 -0.05302 -0.05327 -2.68832 D50 0.36193 -0.00596 0.00000 -0.07923 -0.07898 0.28295 D51 -2.73422 -0.00414 0.00000 -0.04757 -0.04746 -2.78168 D52 0.31157 -0.00498 0.00000 -0.05034 -0.05044 0.26113 D53 3.08799 0.00053 0.00000 0.00493 0.00489 3.09287 D54 -1.10080 -0.00264 0.00000 -0.01150 -0.01156 -1.11237 D55 0.99359 0.00307 0.00000 0.01809 0.01820 1.01179 D56 -1.17686 -0.00279 0.00000 -0.01336 -0.01330 -1.19015 D57 0.91754 0.00272 0.00000 0.01518 0.01529 0.93283 D58 3.01193 0.00054 0.00000 0.00386 0.00369 3.01562 Item Value Threshold Converged? Maximum Force 0.073935 0.000450 NO RMS Force 0.012578 0.000300 NO Maximum Displacement 0.579339 0.001800 NO RMS Displacement 0.180124 0.001200 NO Predicted change in Energy=-3.263627D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143246 -0.472074 0.103010 2 6 0 1.690644 -0.454334 0.103051 3 6 0 1.681928 1.090887 0.089914 4 6 0 0.132303 1.100712 0.074622 5 1 0 -0.314430 -0.918837 -0.802614 6 1 0 2.145165 -0.898460 -0.797452 7 1 0 2.147598 -0.909199 0.998704 8 1 0 2.134606 1.517415 -0.820074 9 1 0 2.132380 1.573989 0.974127 10 1 0 -0.306553 1.526591 -0.849822 11 6 0 -0.409240 -1.203255 1.301085 12 6 0 -0.491910 1.865433 1.218345 13 8 0 -1.259403 -2.073807 1.203713 14 8 0 -0.430457 3.095399 1.248641 15 8 0 0.223131 -1.023880 2.537284 16 8 0 -1.235341 1.241099 2.180770 17 6 0 0.047204 -2.134382 3.437080 18 1 0 0.622026 -1.885170 4.319638 19 1 0 -1.003767 -2.248820 3.691130 20 1 0 0.422779 -3.047727 2.985799 21 6 0 -2.141715 2.078864 2.933939 22 1 0 -1.577873 2.763159 3.563193 23 1 0 -2.788392 2.636702 2.262219 24 1 0 -2.721992 1.395714 3.540968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547501 0.000000 3 C 2.193299 1.545301 0.000000 4 C 1.573081 2.201682 1.549731 0.000000 5 H 1.108702 2.248625 2.970024 2.246707 0.000000 6 H 2.236139 1.102153 2.226995 2.967965 2.459685 7 H 2.238476 1.103587 2.245683 2.992505 3.050644 8 H 2.962375 2.221948 1.102235 2.232339 3.454476 9 H 2.983602 2.251222 1.103688 2.243526 3.918912 10 H 2.259396 2.969988 2.242097 1.108406 2.445896 11 C 1.508393 2.530945 3.332117 2.665661 2.124955 12 C 2.666708 3.374721 2.568822 1.510808 3.444987 13 O 2.396772 3.540753 4.461755 3.645444 2.500455 14 O 3.790577 4.290926 3.134148 2.381973 4.509457 15 O 2.497311 2.898874 3.548231 3.253743 3.384512 16 O 3.025319 3.968980 3.592311 2.515158 3.796576 17 C 3.726730 4.079119 4.927292 4.666820 4.425307 18 H 4.472809 4.579175 5.279287 5.213011 5.296057 19 H 4.164981 4.832633 5.597798 5.058572 4.736853 20 H 3.875900 4.079633 5.205739 5.076305 4.407689 21 C 4.443252 5.396110 4.866705 3.782015 5.127086 22 H 5.040025 5.745263 5.048411 4.225939 5.849244 23 H 4.787607 5.854766 5.205018 3.959206 5.306181 24 H 4.849513 5.891800 5.603320 4.499953 5.479070 6 7 8 9 10 6 H 0.000000 7 H 1.796190 0.000000 8 H 2.416004 3.032586 0.000000 9 H 3.041654 2.483357 1.795093 0.000000 10 H 3.448846 3.920839 2.441358 3.045888 0.000000 11 C 3.319901 2.591394 4.286316 3.778865 3.476924 12 C 4.319341 3.835860 3.342880 2.651694 2.103921 13 O 4.120338 3.606383 5.339652 4.986313 4.252974 14 O 5.174093 4.769239 3.653650 2.993022 2.622987 15 O 3.851026 2.466567 4.624258 3.582962 4.272932 16 O 4.987519 4.179156 4.520836 3.592820 3.182552 17 C 4.884691 3.443604 5.984666 4.915905 5.648486 18 H 5.429379 3.782657 6.346820 5.043749 6.263041 19 H 5.646823 4.356012 6.662197 5.641932 5.946434 20 H 4.679631 3.390700 6.185106 5.322577 6.014008 21 C 6.416002 5.574214 5.717933 4.729023 4.241423 22 H 6.803212 5.825972 5.877704 4.677966 4.756054 23 H 6.796981 6.207567 5.915170 5.196397 4.132393 24 H 6.911898 5.957234 6.528402 5.494123 5.013034 11 12 13 14 15 11 C 0.000000 12 C 3.070916 0.000000 13 O 1.220704 4.013336 0.000000 14 O 4.299027 1.231873 5.235443 0.000000 15 O 1.400091 3.255613 2.253589 4.365345 0.000000 16 O 2.726015 1.367021 3.455984 2.226012 2.717421 17 C 2.374408 4.605644 2.588209 5.689292 1.440069 18 H 3.261929 4.992584 3.644770 5.945150 2.019337 19 H 2.675628 4.827395 2.506636 5.903822 2.082574 20 H 2.632982 5.300914 2.637061 6.440786 2.082542 21 C 4.054626 2.389702 4.584412 2.608060 3.921333 22 H 4.713309 2.735606 5.391179 2.604630 4.317149 23 H 4.618379 2.637871 5.064300 2.607221 4.748136 24 H 4.137698 3.253995 4.431648 3.659894 3.941518 16 17 18 19 20 16 O 0.000000 17 C 3.823234 0.000000 18 H 4.218783 1.082328 0.000000 19 H 3.809770 1.087279 1.780579 0.000000 20 H 4.668133 1.085776 1.780551 1.780668 0.000000 21 C 1.445900 4.774512 5.027126 4.538404 5.732474 22 H 2.084487 5.161656 5.197954 5.046375 6.172714 23 H 2.089571 5.673108 6.025882 5.393978 6.568708 24 H 2.020934 4.487852 4.748998 4.032056 5.471925 21 22 23 24 21 C 0.000000 22 H 1.087262 0.000000 23 H 1.086546 1.781539 0.000000 24 H 1.082543 1.783090 1.783160 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609921 -1.194270 0.772863 2 6 0 0.865292 -2.211728 -0.364820 3 6 0 -0.648781 -2.264981 -0.669292 4 6 0 -0.933217 -1.258421 0.474212 5 1 0 0.864218 -1.561291 1.787677 6 1 0 1.278353 -3.174456 -0.022362 7 1 0 1.491440 -1.823099 -1.186289 8 1 0 -1.088518 -3.261299 -0.499285 9 1 0 -0.942297 -1.910492 -1.672443 10 1 0 -1.531070 -1.679703 1.307072 11 6 0 1.362409 0.094265 0.552213 12 6 0 -1.662317 -0.011200 0.032179 13 8 0 2.052922 0.607308 1.418296 14 8 0 -2.850850 -0.067844 -0.286712 15 8 0 1.437583 0.603916 -0.749655 16 8 0 -1.074489 1.221970 0.082138 17 6 0 2.593800 1.432413 -0.974500 18 1 0 2.550737 1.711352 -2.019380 19 1 0 2.549077 2.318044 -0.345347 20 1 0 3.502352 0.874763 -0.768416 21 6 0 -1.968702 2.358192 0.084964 22 1 0 -2.467675 2.439772 -0.877590 23 1 0 -2.703780 2.259610 0.879019 24 1 0 -1.334603 3.218372 0.257901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1549325 0.8411182 0.5889690 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.4128927728 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983629 0.019656 0.010773 -0.178805 Ang= 20.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.252522922091 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9939 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 0.001544075 0.013542107 0.012375464 2 6 0.003709350 0.001870554 -0.003161047 3 6 0.002313054 0.000455773 -0.001073901 4 6 -0.004130477 -0.018103203 0.017403016 5 1 -0.000919852 0.000516676 -0.000982476 6 1 -0.000617474 -0.000739238 0.003294772 7 1 0.000038742 0.001404429 -0.002408697 8 1 -0.000419004 0.001821240 0.003296024 9 1 -0.000462373 -0.001486089 -0.003026868 10 1 -0.000603391 -0.001742401 -0.002370520 11 6 -0.010035416 -0.020413391 0.004509352 12 6 -0.000345741 0.042003117 -0.005050467 13 8 0.006492820 0.011097161 0.001063875 14 8 0.001250558 -0.019167533 -0.000856766 15 8 0.003888616 0.007770636 -0.022793441 16 8 0.001787058 -0.020474650 -0.010445949 17 6 -0.004945184 -0.005617093 0.006427944 18 1 0.004540809 0.005926277 0.003299547 19 1 -0.006022236 -0.000307279 0.000567858 20 1 0.001646300 -0.004041547 -0.003305516 21 6 -0.000419890 0.008342984 0.003972002 22 1 0.004108411 0.003273388 0.002086703 23 1 -0.001937650 0.002420597 -0.004276882 24 1 -0.000461103 -0.008352518 0.001455973 ------------------------------------------------------------------- Cartesian Forces: Max 0.042003117 RMS 0.008752449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025859091 RMS 0.005023806 Search for a local minimum. Step number 2 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.60D-02 DEPred=-3.26D-02 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 4.39D-01 DXNew= 5.0454D-01 1.3165D+00 Trust test= 7.97D-01 RLast= 4.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00254 0.00511 0.00710 Eigenvalues --- 0.00974 0.01295 0.01295 0.02071 0.02372 Eigenvalues --- 0.02470 0.03191 0.03960 0.04448 0.04920 Eigenvalues --- 0.04966 0.05155 0.06074 0.06123 0.06218 Eigenvalues --- 0.06283 0.06958 0.08276 0.09473 0.10229 Eigenvalues --- 0.10249 0.10715 0.10745 0.13443 0.14755 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16112 Eigenvalues --- 0.19546 0.20128 0.24823 0.24971 0.25000 Eigenvalues --- 0.25000 0.25119 0.25801 0.26411 0.28139 Eigenvalues --- 0.28270 0.28509 0.31098 0.32528 0.32596 Eigenvalues --- 0.32598 0.32599 0.32601 0.32768 0.36852 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37292 Eigenvalues --- 0.39005 0.40795 0.41402 0.50971 0.76842 Eigenvalues --- 0.81294 RFO step: Lambda=-3.54546090D-02 EMin= 2.30752414D-03 Quartic linear search produced a step of 0.85390. Iteration 1 RMS(Cart)= 0.12362600 RMS(Int)= 0.02488169 Iteration 2 RMS(Cart)= 0.09492484 RMS(Int)= 0.00450613 Iteration 3 RMS(Cart)= 0.00640978 RMS(Int)= 0.00081673 Iteration 4 RMS(Cart)= 0.00002296 RMS(Int)= 0.00081661 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92435 0.00369 0.00686 0.01822 0.02442 2.94877 R2 2.97269 -0.00932 0.04824 -0.08370 -0.03480 2.93789 R3 2.09514 0.00097 -0.00210 0.00589 0.00378 2.09893 R4 2.85045 -0.00379 -0.05100 0.00766 -0.04334 2.80711 R5 2.92019 -0.00170 0.00341 -0.00462 -0.00187 2.91832 R6 2.08277 -0.00265 -0.01267 -0.00527 -0.01795 2.06482 R7 2.08548 -0.00252 -0.01039 -0.00598 -0.01637 2.06911 R8 2.92857 0.00085 0.01049 -0.00295 0.00820 2.93677 R9 2.08292 -0.00219 -0.01257 -0.00313 -0.01570 2.06722 R10 2.08567 -0.00326 -0.01014 -0.00969 -0.01983 2.06584 R11 2.09458 0.00155 -0.00272 0.00899 0.00627 2.10085 R12 2.85501 -0.00750 -0.04711 -0.01448 -0.06158 2.79343 R13 2.30680 -0.01252 -0.06083 0.01845 -0.04238 2.26442 R14 2.64579 -0.01388 -0.08661 -0.00480 -0.09141 2.55438 R15 2.32790 -0.01910 -0.04280 -0.00825 -0.05106 2.27685 R16 2.58329 0.00001 -0.00508 0.00342 -0.00166 2.58164 R17 2.72134 0.00807 0.01625 0.02105 0.03730 2.75864 R18 2.73236 0.00417 0.02566 -0.00001 0.02565 2.75800 R19 2.04530 0.00647 0.01989 0.01523 0.03513 2.08043 R20 2.05466 0.00599 0.02788 0.00830 0.03618 2.09084 R21 2.05182 0.00534 0.02546 0.00706 0.03252 2.08434 R22 2.05463 0.00540 0.02785 0.00583 0.03368 2.08831 R23 2.05327 0.00504 0.02670 0.00502 0.03171 2.08499 R24 2.04571 0.00633 0.02024 0.01446 0.03470 2.08041 A1 1.56629 -0.00001 -0.00387 0.00057 -0.00281 1.56348 A2 2.00140 -0.00034 0.00873 -0.00955 -0.00216 1.99924 A3 1.95173 0.00214 -0.03340 0.03925 0.00426 1.95599 A4 1.96630 -0.00003 -0.02119 -0.01042 -0.03147 1.93483 A5 2.09029 -0.00141 0.08453 -0.01456 0.07040 2.16069 A6 1.87786 -0.00024 -0.02858 -0.00350 -0.03204 1.84581 A7 1.57662 -0.00092 0.00501 -0.00764 -0.00325 1.57337 A8 1.99076 0.00027 -0.00028 0.00747 0.00706 1.99782 A9 1.99252 0.00078 0.00125 0.00550 0.00694 1.99945 A10 1.98048 0.00142 -0.00899 0.03664 0.02789 2.00837 A11 2.00577 -0.00043 0.01240 -0.02419 -0.01170 1.99407 A12 1.90313 -0.00095 -0.00707 -0.01461 -0.02165 1.88148 A13 1.58286 -0.00169 0.01027 -0.01957 -0.00865 1.57421 A14 1.97322 0.00149 -0.01510 0.03518 0.01998 1.99319 A15 2.01372 0.00046 0.01914 -0.00628 0.01241 2.02612 A16 1.98238 0.00031 -0.00731 0.00031 -0.00696 1.97542 A17 1.99680 0.00097 0.00489 0.01292 0.01712 2.01392 A18 1.90119 -0.00135 -0.00879 -0.01942 -0.02796 1.87322 A19 1.55732 0.00263 -0.01148 0.02629 0.01349 1.57082 A20 1.98445 -0.00114 -0.00546 -0.01829 -0.02279 1.96166 A21 2.08896 -0.00121 0.08341 -0.00155 0.08103 2.16999 A22 1.98950 -0.00132 -0.00128 -0.03358 -0.03561 1.95389 A23 1.99202 -0.00034 0.00063 0.01551 0.01133 2.00334 A24 1.84763 0.00123 -0.05443 0.00929 -0.04466 1.80298 A25 2.13819 0.00937 0.03401 0.04467 0.07667 2.21486 A26 2.06435 -0.01819 -0.04770 -0.07999 -0.12971 1.93464 A27 2.06731 0.00933 0.01010 0.05702 0.06509 2.13239 A28 2.09831 0.01146 -0.00004 0.07178 0.07041 2.16872 A29 2.12527 -0.02586 -0.05402 -0.12625 -0.18161 1.94366 A30 2.05536 0.01454 0.05380 0.06298 0.11544 2.17080 A31 1.97982 0.00851 -0.01340 0.05846 0.04506 2.02488 A32 2.02975 -0.00101 -0.00220 -0.00496 -0.00715 2.02260 A33 1.84114 -0.00727 -0.05934 -0.04566 -0.10584 1.73530 A34 1.92330 0.00017 0.01081 -0.00109 0.00900 1.93230 A35 1.92487 -0.00021 0.01216 -0.00448 0.00697 1.93184 A36 1.92524 0.00276 0.01247 0.01618 0.02770 1.95294 A37 1.92719 0.00319 0.01414 0.02037 0.03360 1.96079 A38 1.92083 0.00109 0.00871 0.01267 0.02066 1.94149 A39 1.91883 -0.00073 0.00700 -0.00779 -0.00173 1.91711 A40 1.92680 -0.00054 0.01380 -0.00809 0.00490 1.93170 A41 1.83637 -0.00802 -0.06341 -0.05045 -0.11510 1.72127 A42 1.92124 0.00158 0.00906 0.01638 0.02467 1.94591 A43 1.92903 0.00362 0.01571 0.02283 0.03692 1.96596 A44 1.93010 0.00372 0.01662 0.02440 0.03984 1.96994 D1 0.00955 0.00020 0.00800 0.01858 0.02665 0.03619 D2 -2.01555 -0.00098 0.01561 -0.02025 -0.00463 -2.02018 D3 2.06338 -0.00057 0.02471 -0.01114 0.01350 2.07687 D4 2.01589 0.00009 -0.01577 0.00519 -0.01034 2.00556 D5 -0.00921 -0.00109 -0.00816 -0.03363 -0.04161 -0.05082 D6 -2.21346 -0.00067 0.00094 -0.02452 -0.02349 -2.23695 D7 -2.12336 0.00124 -0.07619 0.02471 -0.05138 -2.17474 D8 2.13473 0.00005 -0.06859 -0.01412 -0.08266 2.05207 D9 -0.06953 0.00047 -0.05948 -0.00501 -0.06453 -0.13406 D10 -0.00952 -0.00019 -0.00798 -0.01852 -0.02645 -0.03597 D11 2.01482 -0.00062 -0.01619 -0.04677 -0.06378 1.95104 D12 -2.06171 -0.00112 -0.02321 -0.05319 -0.07748 -2.13919 D13 -2.04760 0.00019 -0.01126 -0.00610 -0.01679 -2.06438 D14 -0.02326 -0.00024 -0.01948 -0.03435 -0.05412 -0.07738 D15 2.18339 -0.00074 -0.02649 -0.04077 -0.06782 2.11557 D16 2.00103 0.00196 -0.02792 0.02438 -0.00249 1.99854 D17 -2.25782 0.00153 -0.03614 -0.00387 -0.03982 -2.29764 D18 -0.05116 0.00103 -0.04315 -0.01029 -0.05352 -0.10469 D19 -2.27154 -0.00269 -0.01336 -0.16606 -0.18013 -2.45167 D20 0.69240 0.00157 -0.03859 -0.01763 -0.05665 0.63575 D21 2.21550 -0.00337 -0.03406 -0.18552 -0.21978 1.99572 D22 -1.10374 0.00090 -0.05929 -0.03709 -0.09630 -1.20005 D23 -0.05886 -0.00182 -0.04992 -0.15359 -0.20302 -0.26188 D24 2.90508 0.00245 -0.07515 -0.00517 -0.07954 2.82554 D25 -0.00969 -0.00017 -0.00813 -0.01859 -0.02652 -0.03621 D26 -2.03604 -0.00003 -0.00166 -0.01735 -0.01894 -2.05498 D27 2.04263 0.00013 0.00737 -0.01613 -0.00844 2.03419 D28 2.02457 -0.00001 -0.00797 -0.00582 -0.01372 2.01084 D29 -0.00179 0.00014 -0.00150 -0.00458 -0.00615 -0.00793 D30 -2.20630 0.00030 0.00753 -0.00336 0.00435 -2.20195 D31 -2.05182 -0.00046 -0.01499 -0.01491 -0.02985 -2.08167 D32 2.20501 -0.00032 -0.00852 -0.01367 -0.02227 2.18274 D33 0.00050 -0.00016 0.00050 -0.01245 -0.01177 -0.01128 D34 0.00953 0.00021 0.00799 0.01862 0.02681 0.03634 D35 -2.01020 0.00046 0.02001 0.03284 0.05245 -1.95775 D36 2.14689 0.00013 0.09594 0.03477 0.13051 2.27741 D37 2.02774 0.00111 -0.00541 0.04827 0.04328 2.07102 D38 0.00801 0.00135 0.00661 0.06250 0.06892 0.07693 D39 -2.11808 0.00102 0.08254 0.06443 0.14699 -1.97110 D40 -2.05754 0.00032 -0.01993 0.03258 0.01284 -2.04470 D41 2.20591 0.00057 -0.00791 0.04680 0.03848 2.24439 D42 0.07982 0.00024 0.06801 0.04873 0.11655 0.19637 D43 3.06025 -0.00052 -0.01976 -0.09781 -0.11555 2.94471 D44 -0.18251 0.00211 -0.01975 0.00708 -0.01109 -0.19360 D45 1.24869 -0.00297 -0.05348 -0.14183 -0.19561 1.05308 D46 -1.99407 -0.00034 -0.05347 -0.03694 -0.09116 -2.08523 D47 -0.95372 -0.00197 -0.00802 -0.11616 -0.12523 -1.07895 D48 2.08670 0.00066 -0.00800 -0.01127 -0.02077 2.06593 D49 -2.68832 -0.00767 -0.04549 -0.35024 -0.39539 -3.08372 D50 0.28295 -0.00343 -0.06744 -0.20848 -0.27626 0.00669 D51 -2.78168 -0.00581 -0.04053 -0.22523 -0.26644 -3.04812 D52 0.26113 -0.00334 -0.04307 -0.12197 -0.16437 0.09676 D53 3.09287 0.00027 0.00417 0.01083 0.01497 3.10784 D54 -1.11237 -0.00054 -0.00987 0.00321 -0.00639 -1.11876 D55 1.01179 0.00080 0.01554 0.01541 0.03072 1.04251 D56 -1.19015 -0.00046 -0.01135 0.00140 -0.00912 -1.19927 D57 0.93283 0.00069 0.01306 0.01146 0.02408 0.95691 D58 3.01562 0.00018 0.00315 0.00699 0.00974 3.02536 Item Value Threshold Converged? Maximum Force 0.025859 0.000450 NO RMS Force 0.005024 0.000300 NO Maximum Displacement 1.047349 0.001800 NO RMS Displacement 0.190029 0.001200 NO Predicted change in Energy=-9.166753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137542 -0.464972 0.115186 2 6 0 1.697650 -0.438749 0.098109 3 6 0 1.676187 1.104724 0.144244 4 6 0 0.122677 1.089589 0.105292 5 1 0 -0.327286 -0.870787 -0.808346 6 1 0 2.147683 -0.868908 -0.799850 7 1 0 2.170250 -0.908131 0.967126 8 1 0 2.124232 1.585786 -0.730118 9 1 0 2.118338 1.565349 1.031598 10 1 0 -0.273165 1.503316 -0.847633 11 6 0 -0.394652 -1.289336 1.230434 12 6 0 -0.531158 1.923636 1.135825 13 8 0 -1.338108 -2.027152 1.193189 14 8 0 -0.382171 3.114764 1.239227 15 8 0 0.376644 -1.162183 2.333196 16 8 0 -1.321669 1.170925 1.957328 17 6 0 -0.002144 -1.985110 3.477903 18 1 0 0.799504 -1.701342 4.177083 19 1 0 -1.000805 -1.694586 3.855335 20 1 0 0.029862 -3.055959 3.215543 21 6 0 -2.110567 1.911712 2.936580 22 1 0 -1.443005 2.358115 3.695724 23 1 0 -2.727672 2.679373 2.439376 24 1 0 -2.706232 1.075946 3.334917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560422 0.000000 3 C 2.198231 1.544311 0.000000 4 C 1.554663 2.194631 1.554072 0.000000 5 H 1.110704 2.260240 2.970518 2.209134 0.000000 6 H 2.245245 1.092657 2.238045 2.958993 2.474985 7 H 2.248132 1.094925 2.229982 2.987674 3.064537 8 H 2.977766 2.228604 1.093926 2.224937 3.471428 9 H 2.980868 2.250508 1.093193 2.251012 3.911679 10 H 2.229317 2.924064 2.223211 1.111722 2.375044 11 C 1.485458 2.526536 3.346596 2.681950 2.082390 12 C 2.682221 3.409589 2.554647 1.478220 3.410302 13 O 2.404171 3.596950 4.471567 3.609915 2.522912 14 O 3.787886 4.272617 3.078326 2.375293 4.481092 15 O 2.337273 2.695186 3.408693 3.177819 3.232603 16 O 2.863379 3.894102 3.504111 2.350061 3.578594 17 C 3.692993 4.086996 4.845322 4.565507 4.440649 18 H 4.297187 4.363352 4.990628 4.982657 5.178222 19 H 4.098353 4.793279 5.364198 4.803817 4.783533 20 H 4.041908 4.398829 5.427204 5.183420 4.592844 21 C 4.320056 5.299443 4.773665 3.698575 4.994683 22 H 4.825785 5.534347 4.890129 4.117248 5.653078 23 H 4.847496 5.898109 5.209715 4.012463 5.377099 24 H 4.563786 5.671455 5.420961 4.293413 5.159049 6 7 8 9 10 6 H 0.000000 7 H 1.767556 0.000000 8 H 2.455797 3.017015 0.000000 9 H 3.046420 2.474865 1.761844 0.000000 10 H 3.389725 3.883130 2.401692 3.042145 0.000000 11 C 3.280591 2.606409 4.295913 3.808397 3.483106 12 C 4.326815 3.917266 3.262971 2.675643 2.043852 13 O 4.179052 3.689429 5.360992 4.987905 4.214648 14 O 5.140783 4.772062 3.535272 2.948956 2.638870 15 O 3.610896 2.268857 4.470939 3.488135 4.200572 16 O 4.878458 4.182878 4.389614 3.584159 3.012913 17 C 4.915977 3.490441 5.914407 4.804853 5.563526 18 H 5.223064 3.579379 6.053160 4.722783 6.055429 19 H 5.680270 4.360716 6.446168 5.322567 5.733580 20 H 5.039022 3.774891 6.442083 5.521580 6.114589 21 C 6.310741 5.491416 5.611098 4.651082 4.226476 22 H 6.596735 5.582941 5.736702 4.517656 4.768784 23 H 6.844850 6.247187 5.897677 5.167853 4.267569 24 H 6.666277 5.772614 6.333864 5.368545 4.857590 11 12 13 14 15 11 C 0.000000 12 C 3.217262 0.000000 13 O 1.198277 4.032763 0.000000 14 O 4.404127 1.204855 5.230223 0.000000 15 O 1.351722 3.432212 2.233420 4.479380 0.000000 16 O 2.727750 1.366143 3.288142 2.275266 2.910144 17 C 2.385221 4.587317 2.646976 5.582544 1.459809 18 H 3.206010 4.915321 3.684991 5.763873 1.967085 19 H 2.724290 4.550586 2.703959 5.509680 2.120784 20 H 2.691064 5.425526 2.649472 6.492566 2.117825 21 C 4.012731 2.395285 4.376157 2.704754 3.999890 22 H 4.525550 2.751967 5.050174 2.780695 4.190478 23 H 4.759746 2.663655 5.063126 2.670449 4.940203 24 H 3.920053 3.207106 4.010982 3.734964 3.939136 16 17 18 19 20 16 O 0.000000 17 C 3.743507 0.000000 18 H 4.204356 1.100916 0.000000 19 H 3.452034 1.106427 1.828846 0.000000 20 H 4.612623 1.102985 1.830818 1.823443 0.000000 21 C 1.459472 4.463597 4.802241 3.883435 5.416365 22 H 2.108593 4.581171 4.662590 4.079878 5.631351 23 H 2.117695 5.501312 5.886532 4.911062 6.410964 24 H 1.955451 4.086881 4.551127 3.294718 4.957126 21 22 23 24 21 C 0.000000 22 H 1.105086 0.000000 23 H 1.103329 1.825373 0.000000 24 H 1.100906 1.835724 1.836690 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536582 -1.162800 0.775672 2 6 0 0.727226 -2.246242 -0.331002 3 6 0 -0.779436 -2.177985 -0.662979 4 6 0 -0.988409 -1.139653 0.474271 5 1 0 0.730012 -1.520068 1.809407 6 1 0 1.076664 -3.213499 0.038059 7 1 0 1.383251 -1.945266 -1.154353 8 1 0 -1.318535 -3.114926 -0.495088 9 1 0 -1.035116 -1.830730 -1.667524 10 1 0 -1.591782 -1.555045 1.310523 11 6 0 1.435991 0.002558 0.576707 12 6 0 -1.741831 0.069145 0.078928 13 8 0 2.020134 0.613833 1.425818 14 8 0 -2.871157 0.057408 -0.340788 15 8 0 1.585161 0.276022 -0.738633 16 8 0 -0.992848 1.199331 0.246409 17 6 0 2.509103 1.357462 -1.067054 18 1 0 2.448721 1.318786 -2.165632 19 1 0 2.141281 2.321349 -0.667291 20 1 0 3.522263 1.130933 -0.694540 21 6 0 -1.681638 2.462402 0.000886 22 1 0 -1.911006 2.561495 -1.075583 23 1 0 -2.594086 2.534758 0.616951 24 1 0 -0.887507 3.150150 0.330054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1671827 0.8552862 0.6056616 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.7751669583 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999551 0.011557 -0.000548 0.027639 Ang= 3.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.260834311455 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9937 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 0.012140945 0.005682022 -0.014026622 2 6 -0.001331523 0.005013016 -0.003059703 3 6 -0.000538351 -0.002354053 -0.004438708 4 6 0.007243462 -0.010101803 -0.009484922 5 1 0.000812749 0.000546653 -0.004577636 6 1 0.000130289 -0.000326969 -0.001394134 7 1 0.000830578 -0.000940256 0.001993189 8 1 0.001484610 0.001785321 -0.001239457 9 1 -0.000104424 -0.000815265 0.002448412 10 1 -0.000497635 -0.003703404 -0.007621757 11 6 -0.004975072 0.011609602 -0.000722969 12 6 0.003402385 -0.004253665 0.010537207 13 8 -0.019247304 -0.015802880 -0.001419065 14 8 -0.005019462 0.010655165 0.005996615 15 8 0.007325883 -0.005257944 0.020580665 16 8 -0.005303685 0.010773104 0.002426068 17 6 0.003229962 0.002484761 0.004801005 18 1 -0.002796642 -0.003046655 0.001845420 19 1 0.005879041 -0.001218155 -0.004595005 20 1 -0.000712869 0.005875622 -0.000281857 21 6 -0.000161015 -0.004850200 0.002095975 22 1 -0.003361627 -0.002324222 -0.005120037 23 1 0.003831254 -0.004005427 0.002100265 24 1 -0.002261550 0.004575633 0.003157049 ------------------------------------------------------------------- Cartesian Forces: Max 0.020580665 RMS 0.006285944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025499696 RMS 0.005277300 Search for a local minimum. Step number 3 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.31D-03 DEPred=-9.17D-03 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 9.05D-01 DXNew= 8.4853D-01 2.7144D+00 Trust test= 9.07D-01 RLast= 9.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00232 0.00237 0.00451 0.00717 Eigenvalues --- 0.01095 0.01295 0.01295 0.02011 0.02253 Eigenvalues --- 0.02317 0.03151 0.03867 0.04143 0.04927 Eigenvalues --- 0.04934 0.05217 0.05504 0.06013 0.06134 Eigenvalues --- 0.06296 0.06488 0.08242 0.09819 0.10186 Eigenvalues --- 0.10306 0.11214 0.11298 0.12248 0.15680 Eigenvalues --- 0.16000 0.16000 0.16000 0.16037 0.16224 Eigenvalues --- 0.19857 0.21724 0.24984 0.25000 0.25000 Eigenvalues --- 0.25096 0.25315 0.25802 0.26925 0.28195 Eigenvalues --- 0.28504 0.31004 0.31588 0.32511 0.32597 Eigenvalues --- 0.32598 0.32599 0.32670 0.32851 0.36852 Eigenvalues --- 0.37230 0.37230 0.37230 0.37240 0.37301 Eigenvalues --- 0.40632 0.40990 0.41531 0.51055 0.78165 Eigenvalues --- 0.82395 RFO step: Lambda=-6.77898987D-03 EMin= 2.15550476D-03 Quartic linear search produced a step of -0.29083. Iteration 1 RMS(Cart)= 0.08605232 RMS(Int)= 0.00482786 Iteration 2 RMS(Cart)= 0.00542875 RMS(Int)= 0.00028158 Iteration 3 RMS(Cart)= 0.00003012 RMS(Int)= 0.00028120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94877 0.00028 -0.00710 0.00478 -0.00235 2.94642 R2 2.93789 -0.00364 0.01012 -0.01554 -0.00578 2.93210 R3 2.09893 0.00327 -0.00110 0.00716 0.00606 2.10499 R4 2.80711 0.02219 0.01260 0.04272 0.05532 2.86243 R5 2.91832 -0.00095 0.00054 -0.00332 -0.00241 2.91592 R6 2.06482 0.00133 0.00522 -0.00039 0.00483 2.06966 R7 2.06911 0.00234 0.00476 0.00183 0.00659 2.07570 R8 2.93677 0.00016 -0.00239 0.00198 -0.00037 2.93640 R9 2.06722 0.00238 0.00457 0.00210 0.00666 2.07389 R10 2.06584 0.00160 0.00577 -0.00028 0.00548 2.07132 R11 2.10085 0.00533 -0.00182 0.01169 0.00987 2.11072 R12 2.79343 0.02466 0.01791 0.04466 0.06257 2.85600 R13 2.26442 0.02493 0.01233 0.01472 0.02705 2.29146 R14 2.55438 0.02550 0.02658 0.02895 0.05554 2.60992 R15 2.27685 0.01043 0.01485 0.00078 0.01563 2.29248 R16 2.58164 0.00470 0.00048 0.00581 0.00629 2.58792 R17 2.75864 -0.00237 -0.01085 0.00267 -0.00817 2.75046 R18 2.75800 -0.00080 -0.00746 0.00266 -0.00480 2.75320 R19 2.08043 -0.00165 -0.01022 0.00308 -0.00714 2.07329 R20 2.09084 -0.00719 -0.01052 -0.00650 -0.01703 2.07382 R21 2.08434 -0.00566 -0.00946 -0.00447 -0.01393 2.07041 R22 2.08831 -0.00649 -0.00980 -0.00575 -0.01555 2.07276 R23 2.08499 -0.00588 -0.00922 -0.00504 -0.01426 2.07073 R24 2.08041 -0.00111 -0.01009 0.00392 -0.00618 2.07423 A1 1.56348 -0.00016 0.00082 -0.00105 -0.00004 1.56344 A2 1.99924 -0.00197 0.00063 -0.01030 -0.00984 1.98940 A3 1.95599 0.00434 -0.00124 0.03256 0.03182 1.98781 A4 1.93483 0.00071 0.00915 -0.01383 -0.00478 1.93005 A5 2.16069 -0.00550 -0.02048 -0.01876 -0.03903 2.12166 A6 1.84581 0.00205 0.00932 0.00935 0.01793 1.86374 A7 1.57337 0.00012 0.00094 -0.00054 0.00032 1.57369 A8 1.99782 -0.00014 -0.00205 0.00205 0.00012 1.99794 A9 1.99945 -0.00016 -0.00202 -0.00112 -0.00316 1.99629 A10 2.00837 0.00100 -0.00811 0.01119 0.00310 2.01147 A11 1.99407 -0.00112 0.00340 -0.00764 -0.00422 1.98985 A12 1.88148 0.00024 0.00630 -0.00319 0.00306 1.88454 A13 1.57421 -0.00103 0.00252 -0.00426 -0.00187 1.57234 A14 1.99319 0.00114 -0.00581 0.01580 0.01001 2.00320 A15 2.02612 -0.00080 -0.00361 -0.00991 -0.01352 2.01260 A16 1.97542 0.00079 0.00202 0.00481 0.00675 1.98217 A17 2.01392 -0.00014 -0.00498 -0.00126 -0.00624 2.00768 A18 1.87322 0.00000 0.00813 -0.00408 0.00410 1.87732 A19 1.57082 0.00108 -0.00392 0.00459 0.00079 1.57161 A20 1.96166 -0.00150 0.00663 -0.02665 -0.02008 1.94157 A21 2.16999 -0.00370 -0.02357 -0.00051 -0.02372 2.14627 A22 1.95389 -0.00228 0.01036 -0.01540 -0.00525 1.94865 A23 2.00334 0.00146 -0.00329 0.01119 0.00893 2.01228 A24 1.80298 0.00411 0.01299 0.02088 0.03346 1.83643 A25 2.21486 -0.00238 -0.02230 0.00734 -0.01439 2.20047 A26 1.93464 0.00378 0.03772 -0.01434 0.02397 1.95860 A27 2.13239 -0.00142 -0.01893 0.00817 -0.01017 2.12222 A28 2.16872 0.00729 -0.02048 0.03173 0.01061 2.17934 A29 1.94366 0.00344 0.05282 -0.02478 0.02743 1.97109 A30 2.17080 -0.01072 -0.03357 -0.00679 -0.04093 2.12987 A31 2.02488 0.00508 -0.01310 0.02185 0.00875 2.03362 A32 2.02260 0.00566 0.00208 0.01303 0.01511 2.03771 A33 1.73530 0.00844 0.03078 0.01599 0.04698 1.78228 A34 1.93230 -0.00425 -0.00262 -0.01683 -0.01945 1.91284 A35 1.93184 -0.00310 -0.00203 -0.01270 -0.01475 1.91708 A36 1.95294 -0.00025 -0.00806 0.00748 -0.00032 1.95263 A37 1.96079 -0.00048 -0.00977 0.00797 -0.00160 1.95918 A38 1.94149 0.00013 -0.00601 -0.00133 -0.00755 1.93394 A39 1.91711 -0.00232 0.00050 -0.01104 -0.01048 1.90662 A40 1.93170 -0.00252 -0.00143 -0.01075 -0.01213 1.91957 A41 1.72127 0.01053 0.03347 0.02180 0.05549 1.77677 A42 1.94591 -0.00078 -0.00718 -0.00335 -0.01061 1.93530 A43 1.96596 -0.00178 -0.01074 0.00306 -0.00742 1.95854 A44 1.96994 -0.00214 -0.01159 0.00181 -0.00956 1.96038 D1 0.03619 -0.00020 -0.00775 0.01750 0.00978 0.04597 D2 -2.02018 -0.00136 0.00135 0.00469 0.00610 -2.01409 D3 2.07687 -0.00143 -0.00393 0.00837 0.00447 2.08134 D4 2.00556 0.00015 0.00301 -0.00033 0.00267 2.00823 D5 -0.05082 -0.00101 0.01210 -0.01314 -0.00101 -0.05183 D6 -2.23695 -0.00108 0.00683 -0.00947 -0.00264 -2.23958 D7 -2.17474 0.00475 0.01494 0.02947 0.04433 -2.13041 D8 2.05207 0.00359 0.02404 0.01666 0.04065 2.09271 D9 -0.13406 0.00352 0.01877 0.02033 0.03902 -0.09504 D10 -0.03597 0.00022 0.00769 -0.01733 -0.00969 -0.04565 D11 1.95104 -0.00208 0.01855 -0.03701 -0.01859 1.93245 D12 -2.13919 -0.00102 0.02253 -0.03504 -0.01225 -2.15144 D13 -2.06438 0.00229 0.00488 -0.00323 0.00183 -2.06255 D14 -0.07738 -0.00001 0.01574 -0.02291 -0.00707 -0.08445 D15 2.11557 0.00105 0.01972 -0.02094 -0.00073 2.11484 D16 1.99854 0.00371 0.00072 0.01637 0.01685 2.01539 D17 -2.29764 0.00142 0.01158 -0.00331 0.00795 -2.28969 D18 -0.10469 0.00248 0.01557 -0.00135 0.01429 -0.09040 D19 -2.45167 -0.00055 0.05239 -0.12847 -0.07674 -2.52840 D20 0.63575 -0.00105 0.01648 -0.10384 -0.08814 0.54761 D21 1.99572 -0.00052 0.06392 -0.14193 -0.07754 1.91818 D22 -1.20005 -0.00102 0.02801 -0.11730 -0.08895 -1.28900 D23 -0.26188 0.00118 0.05904 -0.11415 -0.05473 -0.31661 D24 2.82554 0.00068 0.02313 -0.08952 -0.06614 2.75940 D25 -0.03621 0.00025 0.00771 -0.01729 -0.00970 -0.04590 D26 -2.05498 -0.00037 0.00551 -0.02400 -0.01856 -2.07354 D27 2.03419 -0.00071 0.00245 -0.02381 -0.02138 2.01281 D28 2.01084 0.00040 0.00399 -0.01253 -0.00863 2.00221 D29 -0.00793 -0.00022 0.00179 -0.01924 -0.01749 -0.02543 D30 -2.20195 -0.00056 -0.00127 -0.01905 -0.02031 -2.22226 D31 -2.08167 0.00063 0.00868 -0.01397 -0.00534 -2.08701 D32 2.18274 0.00001 0.00648 -0.02068 -0.01420 2.16854 D33 -0.01128 -0.00033 0.00342 -0.02049 -0.01702 -0.02829 D34 0.03634 -0.00020 -0.00780 0.01761 0.00979 0.04613 D35 -1.95775 0.00138 -0.01525 0.04752 0.03228 -1.92548 D36 2.27741 -0.00332 -0.03796 0.02381 -0.01407 2.26334 D37 2.07102 0.00074 -0.01259 0.03414 0.02151 2.09253 D38 0.07693 0.00232 -0.02004 0.06405 0.04400 0.12092 D39 -1.97110 -0.00238 -0.04275 0.04034 -0.00235 -1.97345 D40 -2.04470 0.00131 -0.00373 0.03157 0.02778 -2.01692 D41 2.24439 0.00289 -0.01119 0.06148 0.05027 2.29466 D42 0.19637 -0.00182 -0.03390 0.03777 0.00392 0.20029 D43 2.94471 0.00078 0.03360 -0.07476 -0.04116 2.90355 D44 -0.19360 -0.00130 0.00323 -0.12774 -0.12500 -0.31860 D45 1.05308 0.00062 0.05689 -0.09062 -0.03305 1.02003 D46 -2.08523 -0.00146 0.02651 -0.14360 -0.11689 -2.20212 D47 -1.07895 -0.00023 0.03642 -0.09239 -0.05592 -1.13487 D48 2.06593 -0.00231 0.00604 -0.14537 -0.13976 1.92617 D49 -3.08372 -0.00071 0.11499 -0.19618 -0.08135 3.11812 D50 0.00669 -0.00123 0.08034 -0.17290 -0.09239 -0.08570 D51 -3.04812 -0.00015 0.07749 -0.07361 0.00309 -3.04503 D52 0.09676 -0.00227 0.04780 -0.12676 -0.07816 0.01860 D53 3.10784 0.00012 -0.00435 0.00800 0.00370 3.11154 D54 -1.11876 0.00254 0.00186 0.01823 0.01969 -1.09907 D55 1.04251 -0.00249 -0.00893 -0.00438 -0.01298 1.02953 D56 -1.19927 0.00226 0.00265 0.01472 0.01707 -1.18220 D57 0.95691 -0.00206 -0.00700 -0.00451 -0.01126 0.94566 D58 3.02536 -0.00005 -0.00283 0.00464 0.00184 3.02721 Item Value Threshold Converged? Maximum Force 0.025500 0.000450 NO RMS Force 0.005277 0.000300 NO Maximum Displacement 0.339338 0.001800 NO RMS Displacement 0.085165 0.001200 NO Predicted change in Energy=-5.944620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174544 -0.469642 0.091027 2 6 0 1.731806 -0.431915 0.023632 3 6 0 1.702313 1.108878 0.101437 4 6 0 0.148679 1.081730 0.097733 5 1 0 -0.309122 -0.865406 -0.831056 6 1 0 2.156226 -0.845119 -0.897577 7 1 0 2.234203 -0.912821 0.873829 8 1 0 2.134331 1.621585 -0.767410 9 1 0 2.156455 1.541522 1.000324 10 1 0 -0.268198 1.483682 -0.857365 11 6 0 -0.369955 -1.276707 1.251453 12 6 0 -0.513883 1.888594 1.190485 13 8 0 -1.377320 -1.951607 1.241484 14 8 0 -0.360438 3.079500 1.363342 15 8 0 0.464184 -1.237977 2.351534 16 8 0 -1.404017 1.156063 1.929747 17 6 0 0.015149 -1.959300 3.533266 18 1 0 0.847908 -1.801202 4.229850 19 1 0 -0.917553 -1.515016 3.903407 20 1 0 -0.127570 -3.018155 3.290719 21 6 0 -2.182481 1.880802 2.925436 22 1 0 -1.515160 2.226855 3.724202 23 1 0 -2.699188 2.724878 2.455021 24 1 0 -2.878975 1.106800 3.272748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559177 0.000000 3 C 2.196796 1.543038 0.000000 4 C 1.551602 2.191553 1.553876 0.000000 5 H 1.113912 2.254727 2.968705 2.205350 0.000000 6 H 2.246194 1.095215 2.241019 2.955272 2.466329 7 H 2.247528 1.098411 2.228623 2.988305 3.062251 8 H 2.991807 2.237104 1.097453 2.232203 3.487067 9 H 2.966408 2.242478 1.096095 2.248832 3.902093 10 H 2.216064 2.906146 2.223216 1.116944 2.349591 11 C 1.514734 2.576551 3.362714 2.676242 2.123608 12 C 2.691472 3.433574 2.589500 1.511332 3.422437 13 O 2.434759 3.668691 4.488922 3.583012 2.572218 14 O 3.808070 4.301435 3.119407 2.419101 4.514454 15 O 2.405020 2.770510 3.479027 3.249646 3.296315 16 O 2.918161 3.998542 3.604751 2.402637 3.592654 17 C 3.754131 4.194919 4.902825 4.590052 4.510994 18 H 4.399583 4.510930 5.122731 5.086709 5.275150 19 H 4.101186 4.821293 5.310697 4.728963 4.817399 20 H 4.101733 4.562868 5.527421 5.203895 4.653635 21 C 4.371959 5.393586 4.864408 3.750830 5.016211 22 H 4.829716 5.595182 4.972568 4.151017 5.636221 23 H 4.904259 5.959086 5.246334 4.045625 5.422255 24 H 4.683214 5.846683 5.571841 4.387258 5.228283 6 7 8 9 10 6 H 0.000000 7 H 1.774414 0.000000 8 H 2.470233 3.021068 0.000000 9 H 3.049276 2.458830 1.769684 0.000000 10 H 3.361958 3.873276 2.408164 3.055045 0.000000 11 C 3.344576 2.656435 4.329821 3.793182 3.475228 12 C 4.354615 3.937026 3.304192 2.699505 2.101905 13 O 4.276196 3.775890 5.397689 4.974704 4.175707 14 O 5.181504 4.786482 3.590194 2.971853 2.736180 15 O 3.684300 2.328584 4.549098 3.523516 4.270930 16 O 4.967275 4.316466 4.473396 3.699914 3.027443 17 C 5.045591 3.618276 5.984103 4.822525 5.586775 18 H 5.377388 3.738169 6.192169 4.828658 6.157590 19 H 5.739890 4.412998 6.400687 5.217264 5.663815 20 H 5.242102 3.981426 6.565957 5.590468 6.123145 21 C 6.393000 5.614313 5.686754 4.758942 4.258141 22 H 6.654092 5.660381 5.818910 4.622764 4.806035 23 H 6.896363 6.330194 5.913055 5.205165 4.292106 24 H 6.823111 5.998188 6.459188 5.541520 4.900615 11 12 13 14 15 11 C 0.000000 12 C 3.169159 0.000000 13 O 1.212590 3.936404 0.000000 14 O 4.357654 1.213128 5.134290 0.000000 15 O 1.381110 3.475644 2.265528 4.505234 0.000000 16 O 2.729054 1.369470 3.183086 2.260416 3.065862 17 C 2.412657 4.535945 2.681659 5.499013 1.455483 18 H 3.260236 4.970595 3.728887 5.787765 1.998134 19 H 2.718367 4.371208 2.736391 5.279383 2.096249 20 H 2.692582 5.351299 2.626550 6.399250 2.097921 21 C 4.007161 2.407143 4.262786 2.682695 4.130494 22 H 4.438573 2.745304 4.862349 2.762977 4.219844 23 H 4.783992 2.659695 5.008944 2.605238 5.071671 24 H 4.007733 3.246641 3.966718 3.725641 4.186087 16 17 18 19 20 16 O 0.000000 17 C 3.780317 0.000000 18 H 4.371162 1.097139 0.000000 19 H 3.356582 1.097418 1.818054 0.000000 20 H 4.572270 1.095614 1.820577 1.805239 0.000000 21 C 1.456932 4.466029 4.943876 3.753405 5.325022 22 H 2.092610 4.461188 4.697342 3.793528 5.442742 23 H 2.101085 5.520123 6.018082 4.821695 6.347758 24 H 1.995390 4.224309 4.823087 3.334490 4.958407 21 22 23 24 21 C 0.000000 22 H 1.096857 0.000000 23 H 1.095783 1.805760 0.000000 24 H 1.097638 1.821627 1.821861 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562204 -1.185644 0.794631 2 6 0 0.783399 -2.307153 -0.265710 3 6 0 -0.714426 -2.260936 -0.633611 4 6 0 -0.955006 -1.193691 0.469855 5 1 0 0.739759 -1.513532 1.844280 6 1 0 1.133893 -3.259113 0.147110 7 1 0 1.454637 -2.026930 -1.088766 8 1 0 -1.258913 -3.198487 -0.463506 9 1 0 -0.936192 -1.930277 -1.654840 10 1 0 -1.548826 -1.607283 1.320668 11 6 0 1.414319 0.046591 0.571214 12 6 0 -1.707089 0.038786 0.023204 13 8 0 1.898628 0.746111 1.435212 14 8 0 -2.819190 0.034936 -0.461457 15 8 0 1.669504 0.269384 -0.767707 16 8 0 -1.044372 1.202051 0.311422 17 6 0 2.457242 1.449664 -1.091498 18 1 0 2.540756 1.378451 -2.183133 19 1 0 1.914145 2.351267 -0.780881 20 1 0 3.432846 1.392981 -0.596166 21 6 0 -1.749432 2.445547 0.029896 22 1 0 -1.863774 2.558583 -1.055113 23 1 0 -2.725739 2.443378 0.527452 24 1 0 -1.066421 3.192128 0.455243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1144424 0.8648363 0.6001450 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.5640310401 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.004699 0.007489 -0.013779 Ang= 1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.265974867010 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9936 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 0.005159757 -0.005095021 0.003075200 2 6 -0.002437347 0.001678880 0.000255120 3 6 -0.001577105 0.000083102 -0.002614385 4 6 -0.002573445 0.001557020 0.005907841 5 1 0.000499364 -0.000996780 0.000085630 6 1 -0.000470033 0.000159134 -0.000058827 7 1 -0.000034873 -0.000695155 0.000551480 8 1 0.000375806 0.000532404 0.000492741 9 1 -0.000256296 -0.000432589 0.000988333 10 1 -0.000896757 -0.001196014 -0.000664934 11 6 -0.006458523 0.001497521 0.000291918 12 6 0.003848656 0.004013139 -0.004029224 13 8 0.006179483 0.003594291 0.001000421 14 8 -0.000686416 -0.005050512 0.001939554 15 8 -0.002225158 0.000491732 -0.003365430 16 8 -0.000118132 0.000498597 -0.001142667 17 6 0.000187172 0.000681808 -0.000435302 18 1 -0.000945119 -0.000401532 -0.000622869 19 1 0.001399311 -0.000478977 -0.001195362 20 1 0.000011968 0.000859276 -0.000042338 21 6 0.001047731 -0.001154903 0.000782389 22 1 -0.000769335 -0.000460076 -0.001288233 23 1 0.000482072 -0.000753457 0.000200400 24 1 0.000257219 0.001068113 -0.000111457 ------------------------------------------------------------------- Cartesian Forces: Max 0.006458523 RMS 0.002160845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007142363 RMS 0.001625948 Search for a local minimum. Step number 4 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.14D-03 DEPred=-5.94D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 1.4270D+00 1.1850D+00 Trust test= 8.65D-01 RLast= 3.95D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00232 0.00237 0.00456 0.00757 Eigenvalues --- 0.01113 0.01295 0.01295 0.02017 0.02243 Eigenvalues --- 0.02332 0.03128 0.03829 0.04273 0.04917 Eigenvalues --- 0.04925 0.05138 0.05436 0.05986 0.06161 Eigenvalues --- 0.06320 0.06514 0.08226 0.09608 0.10332 Eigenvalues --- 0.10375 0.11045 0.11076 0.11501 0.15754 Eigenvalues --- 0.15923 0.16000 0.16000 0.16005 0.16038 Eigenvalues --- 0.19829 0.22062 0.24500 0.24977 0.25000 Eigenvalues --- 0.25055 0.25264 0.25788 0.26926 0.28106 Eigenvalues --- 0.28492 0.31061 0.32430 0.32497 0.32597 Eigenvalues --- 0.32598 0.32598 0.32661 0.34265 0.36193 Eigenvalues --- 0.37185 0.37230 0.37230 0.37232 0.37246 Eigenvalues --- 0.40353 0.41282 0.44737 0.51250 0.79225 Eigenvalues --- 0.86217 RFO step: Lambda=-2.12965020D-03 EMin= 2.28682444D-03 Quartic linear search produced a step of -0.02810. Iteration 1 RMS(Cart)= 0.06390018 RMS(Int)= 0.00394195 Iteration 2 RMS(Cart)= 0.00456971 RMS(Int)= 0.00032347 Iteration 3 RMS(Cart)= 0.00002045 RMS(Int)= 0.00032332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94642 -0.00261 0.00007 -0.00984 -0.00987 2.93655 R2 2.93210 -0.00140 0.00016 -0.00323 -0.00309 2.92902 R3 2.10499 0.00007 -0.00017 0.00158 0.00141 2.10640 R4 2.86243 -0.00601 -0.00155 -0.00910 -0.01065 2.85178 R5 2.91592 0.00013 0.00007 -0.00162 -0.00153 2.91439 R6 2.06966 -0.00019 -0.00014 0.00000 -0.00013 2.06952 R7 2.07570 0.00072 -0.00019 0.00315 0.00296 2.07866 R8 2.93640 -0.00179 0.00001 -0.00449 -0.00439 2.93201 R9 2.07389 0.00001 -0.00019 0.00104 0.00085 2.07473 R10 2.07132 0.00053 -0.00015 0.00234 0.00218 2.07350 R11 2.11072 0.00047 -0.00028 0.00366 0.00338 2.11410 R12 2.85600 -0.00540 -0.00176 -0.00538 -0.00714 2.84887 R13 2.29146 -0.00714 -0.00076 -0.00405 -0.00481 2.28665 R14 2.60992 -0.00543 -0.00156 -0.00411 -0.00567 2.60425 R15 2.29248 -0.00477 -0.00044 -0.00358 -0.00401 2.28847 R16 2.58792 -0.00100 -0.00018 -0.00054 -0.00072 2.58721 R17 2.75046 -0.00239 0.00023 -0.00663 -0.00640 2.74407 R18 2.75320 -0.00148 0.00013 -0.00353 -0.00340 2.74980 R19 2.07329 -0.00117 0.00020 -0.00372 -0.00352 2.06977 R20 2.07382 -0.00179 0.00048 -0.00736 -0.00688 2.06694 R21 2.07041 -0.00082 0.00039 -0.00428 -0.00389 2.06652 R22 2.07276 -0.00155 0.00044 -0.00643 -0.00600 2.06676 R23 2.07073 -0.00089 0.00040 -0.00451 -0.00411 2.06662 R24 2.07423 -0.00095 0.00017 -0.00293 -0.00276 2.07148 A1 1.56344 0.00014 0.00000 0.00144 0.00155 1.56499 A2 1.98940 -0.00029 0.00028 -0.00263 -0.00246 1.98694 A3 1.98781 0.00149 -0.00089 0.01938 0.01846 2.00627 A4 1.93005 0.00125 0.00013 0.01283 0.01292 1.94298 A5 2.12166 -0.00310 0.00110 -0.03832 -0.03711 2.08455 A6 1.86374 0.00044 -0.00050 0.00643 0.00581 1.86955 A7 1.57369 0.00015 -0.00001 0.00070 0.00063 1.57431 A8 1.99794 -0.00023 0.00000 -0.00392 -0.00391 1.99404 A9 1.99629 -0.00023 0.00009 -0.00332 -0.00321 1.99308 A10 2.01147 0.00075 -0.00009 0.00080 0.00073 2.01220 A11 1.98985 -0.00062 0.00012 0.00357 0.00371 1.99356 A12 1.88454 0.00015 -0.00009 0.00175 0.00163 1.88617 A13 1.57234 -0.00065 0.00005 -0.00091 -0.00083 1.57151 A14 2.00320 0.00102 -0.00028 0.01186 0.01153 2.01473 A15 2.01260 -0.00064 0.00038 -0.01196 -0.01164 2.00097 A16 1.98217 0.00059 -0.00019 0.00863 0.00837 1.99055 A17 2.00768 -0.00022 0.00018 -0.00872 -0.00863 1.99905 A18 1.87732 -0.00010 -0.00012 0.00103 0.00099 1.87832 A19 1.57161 0.00039 -0.00002 -0.00060 -0.00073 1.57088 A20 1.94157 -0.00007 0.00056 -0.00457 -0.00394 1.93763 A21 2.14627 -0.00155 0.00067 -0.01854 -0.01795 2.12831 A22 1.94865 -0.00029 0.00015 0.00842 0.00856 1.95721 A23 2.01228 0.00005 -0.00025 -0.00734 -0.00776 2.00452 A24 1.83643 0.00128 -0.00094 0.02050 0.01959 1.85602 A25 2.20047 0.00289 0.00040 0.00747 0.00614 2.20661 A26 1.95860 -0.00346 -0.00067 -0.01216 -0.01453 1.94407 A27 2.12222 0.00054 0.00029 -0.00155 -0.00296 2.11927 A28 2.17934 0.00467 -0.00030 0.02261 0.02131 2.20065 A29 1.97109 -0.00440 -0.00077 -0.01148 -0.01324 1.95785 A30 2.12987 -0.00019 0.00115 -0.00533 -0.00518 2.12469 A31 2.03362 -0.00259 -0.00025 -0.00792 -0.00817 2.02545 A32 2.03771 -0.00010 -0.00042 0.00305 0.00262 2.04033 A33 1.78228 0.00069 -0.00132 0.01232 0.01101 1.79328 A34 1.91284 -0.00103 0.00055 -0.01044 -0.00991 1.90293 A35 1.91708 -0.00029 0.00041 -0.00493 -0.00453 1.91255 A36 1.95263 0.00036 0.00001 0.00332 0.00334 1.95597 A37 1.95918 0.00009 0.00005 0.00155 0.00160 1.96078 A38 1.93394 0.00015 0.00021 -0.00153 -0.00135 1.93259 A39 1.90662 -0.00036 0.00029 -0.00440 -0.00411 1.90251 A40 1.91957 -0.00048 0.00034 -0.00536 -0.00503 1.91454 A41 1.77677 0.00100 -0.00156 0.01566 0.01411 1.79087 A42 1.93530 0.00006 0.00030 -0.00239 -0.00211 1.93319 A43 1.95854 0.00005 0.00021 0.00013 0.00034 1.95887 A44 1.96038 -0.00024 0.00027 -0.00266 -0.00238 1.95799 D1 0.04597 -0.00032 -0.00027 -0.00693 -0.00719 0.03878 D2 -2.01409 -0.00119 -0.00017 -0.00722 -0.00738 -2.02146 D3 2.08134 -0.00100 -0.00013 -0.00332 -0.00345 2.07789 D4 2.00823 0.00109 -0.00008 0.00752 0.00743 2.01567 D5 -0.05183 0.00022 0.00003 0.00723 0.00725 -0.04458 D6 -2.23958 0.00041 0.00007 0.01113 0.01117 -2.22841 D7 -2.13041 0.00268 -0.00125 0.02997 0.02873 -2.10168 D8 2.09271 0.00181 -0.00114 0.02967 0.02855 2.12126 D9 -0.09504 0.00200 -0.00110 0.03357 0.03247 -0.06257 D10 -0.04565 0.00029 0.00027 0.00683 0.00710 -0.03855 D11 1.93245 0.00012 0.00052 0.01495 0.01542 1.94787 D12 -2.15144 0.00053 0.00034 0.02362 0.02392 -2.12752 D13 -2.06255 0.00032 -0.00005 0.00688 0.00685 -2.05570 D14 -0.08445 0.00016 0.00020 0.01500 0.01517 -0.06928 D15 2.11484 0.00057 0.00002 0.02367 0.02367 2.13851 D16 2.01539 0.00121 -0.00047 0.01916 0.01876 2.03416 D17 -2.28969 0.00105 -0.00022 0.02728 0.02708 -2.26261 D18 -0.09040 0.00145 -0.00040 0.03595 0.03558 -0.05481 D19 -2.52840 -0.00040 0.00216 0.00634 0.00834 -2.52006 D20 0.54761 -0.00081 0.00248 -0.10186 -0.09956 0.44804 D21 1.91818 0.00023 0.00218 0.01374 0.01611 1.93428 D22 -1.28900 -0.00018 0.00250 -0.09445 -0.09180 -1.38080 D23 -0.31661 0.00063 0.00154 0.02161 0.02316 -0.29345 D24 2.75940 0.00022 0.00186 -0.08659 -0.08475 2.67465 D25 -0.04590 0.00031 0.00027 0.00689 0.00716 -0.03874 D26 -2.07354 -0.00024 0.00052 -0.00505 -0.00456 -2.07811 D27 2.01281 -0.00045 0.00060 -0.00651 -0.00587 2.00694 D28 2.00221 0.00032 0.00024 0.00302 0.00325 2.00546 D29 -0.02543 -0.00024 0.00049 -0.00892 -0.00847 -0.03390 D30 -2.22226 -0.00044 0.00057 -0.01038 -0.00978 -2.23204 D31 -2.08701 0.00064 0.00015 0.00943 0.00959 -2.07742 D32 2.16854 0.00008 0.00040 -0.00251 -0.00214 2.16640 D33 -0.02829 -0.00012 0.00048 -0.00397 -0.00344 -0.03174 D34 0.04613 -0.00033 -0.00028 -0.00703 -0.00729 0.03884 D35 -1.92548 -0.00038 -0.00091 -0.00322 -0.00413 -1.92960 D36 2.26334 -0.00188 0.00040 -0.03156 -0.03116 2.23218 D37 2.09253 0.00062 -0.00060 0.00769 0.00712 2.09965 D38 0.12092 0.00057 -0.00124 0.01150 0.01029 0.13121 D39 -1.97345 -0.00093 0.00007 -0.01684 -0.01674 -1.99019 D40 -2.01692 0.00080 -0.00078 0.00918 0.00838 -2.00854 D41 2.29466 0.00075 -0.00141 0.01299 0.01154 2.30620 D42 0.20029 -0.00075 -0.00011 -0.01535 -0.01549 0.18480 D43 2.90355 -0.00121 0.00116 -0.18711 -0.18604 2.71751 D44 -0.31860 -0.00016 0.00351 -0.10702 -0.10323 -0.42183 D45 1.02003 -0.00070 0.00093 -0.16706 -0.16637 0.85367 D46 -2.20212 0.00035 0.00329 -0.08697 -0.08355 -2.28567 D47 -1.13487 -0.00131 0.00157 -0.18843 -0.18708 -1.32194 D48 1.92617 -0.00025 0.00393 -0.10833 -0.10426 1.82191 D49 3.11812 0.00044 0.00229 0.06447 0.06642 -3.09864 D50 -0.08570 0.00016 0.00260 -0.03777 -0.03484 -0.12054 D51 -3.04503 -0.00150 -0.00009 -0.08339 -0.08290 -3.12793 D52 0.01860 -0.00021 0.00220 -0.00440 -0.00279 0.01581 D53 3.11154 -0.00002 -0.00010 -0.00037 -0.00046 3.11108 D54 -1.09907 0.00031 -0.00055 0.00530 0.00471 -1.09436 D55 1.02953 -0.00036 0.00036 -0.00653 -0.00614 1.02339 D56 -1.18220 0.00026 -0.00048 0.00359 0.00309 -1.17910 D57 0.94566 -0.00020 0.00032 -0.00564 -0.00530 0.94036 D58 3.02721 -0.00016 -0.00005 -0.00271 -0.00277 3.02444 Item Value Threshold Converged? Maximum Force 0.007142 0.000450 NO RMS Force 0.001626 0.000300 NO Maximum Displacement 0.357483 0.001800 NO RMS Displacement 0.064468 0.001200 NO Predicted change in Energy=-1.272616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174681 -0.469814 0.099705 2 6 0 1.727131 -0.425650 0.047542 3 6 0 1.689896 1.115728 0.082794 4 6 0 0.138784 1.079541 0.074946 5 1 0 -0.294808 -0.900809 -0.814781 6 1 0 2.159334 -0.862592 -0.858893 7 1 0 2.220659 -0.885157 0.916584 8 1 0 2.130140 1.618092 -0.788528 9 1 0 2.130693 1.563639 0.982256 10 1 0 -0.286850 1.455687 -0.888854 11 6 0 -0.401787 -1.206185 1.284111 12 6 0 -0.519157 1.879736 1.170176 13 8 0 -1.404039 -1.884165 1.290339 14 8 0 -0.263453 3.025154 1.468778 15 8 0 0.471425 -1.204852 2.350268 16 8 0 -1.477285 1.159723 1.831976 17 6 0 0.040099 -1.935445 3.528731 18 1 0 0.890578 -1.820278 4.209207 19 1 0 -0.868036 -1.471065 3.923692 20 1 0 -0.142903 -2.980881 3.265221 21 6 0 -2.191673 1.841034 2.901032 22 1 0 -1.498426 2.037684 3.723761 23 1 0 -2.618912 2.773924 2.522663 24 1 0 -2.964152 1.112973 3.174544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553954 0.000000 3 C 2.193195 1.542230 0.000000 4 C 1.549969 2.188423 1.551553 0.000000 5 H 1.114658 2.248914 2.968351 2.213911 0.000000 6 H 2.238757 1.095145 2.240735 2.954075 2.454836 7 H 2.241836 1.099978 2.231693 2.983722 3.053759 8 H 2.995352 2.244618 1.097901 2.236319 3.496559 9 H 2.956317 2.234686 1.097251 2.241709 3.896909 10 H 2.213100 2.910736 2.228721 1.118732 2.357672 11 C 1.509097 2.582756 3.348070 2.641749 2.123687 12 C 2.673519 3.408947 2.577988 1.507556 3.423713 13 O 2.431122 3.670973 4.475484 3.555424 2.574668 14 O 3.779037 4.229703 3.063075 2.426926 4.541895 15 O 2.386078 2.736147 3.465718 3.241325 3.270640 16 O 2.895712 3.995735 3.618371 2.388570 3.556595 17 C 3.731542 4.152619 4.889373 4.585686 4.477582 18 H 4.384549 4.468139 5.127019 5.105512 5.243188 19 H 4.088110 4.780411 5.290275 4.725688 4.806965 20 H 4.053000 4.514388 5.501745 5.171483 4.582161 21 C 4.334406 5.351381 4.851299 3.741345 4.992300 22 H 4.713874 5.476022 4.926666 4.112462 5.539115 23 H 4.919016 5.937305 5.221915 4.057972 5.481209 24 H 4.670344 5.844111 5.587404 4.385982 5.205327 6 7 8 9 10 6 H 0.000000 7 H 1.776679 0.000000 8 H 2.481853 3.030157 0.000000 9 H 3.045857 2.451327 1.771622 0.000000 10 H 3.370331 3.876436 2.424517 3.058958 0.000000 11 C 3.357062 2.667463 4.322387 3.765168 3.438102 12 C 4.337256 3.900709 3.305110 2.675245 2.115039 13 O 4.284908 3.778380 5.392395 4.947383 4.141450 14 O 5.138338 4.665433 3.578344 2.846869 2.832350 15 O 3.642100 2.284180 4.535680 3.505591 4.259737 16 O 4.955354 4.323688 4.482262 3.728630 2.984569 17 C 4.989331 3.561077 5.969475 4.806112 5.578686 18 H 5.311548 3.672184 6.191628 4.837560 6.173209 19 H 5.692832 4.350406 6.382553 5.182070 5.662531 20 H 5.176462 3.936316 6.538361 5.570802 6.079490 21 C 6.354359 5.553271 5.686882 4.737245 4.259117 22 H 6.541523 5.500440 5.805455 4.572863 4.804462 23 H 6.891357 6.276131 5.903680 5.137742 4.337593 24 H 6.813338 5.997764 6.474017 5.564770 4.878176 11 12 13 14 15 11 C 0.000000 12 C 3.090253 0.000000 13 O 1.210044 3.868386 0.000000 14 O 4.237625 1.211004 5.043232 0.000000 15 O 1.378111 3.447978 2.258823 4.382924 0.000000 16 O 2.656007 1.369090 3.092571 2.255024 3.107622 17 C 2.401125 4.520084 2.664314 5.379879 1.452097 18 H 3.256302 4.991309 3.713373 5.685064 2.002522 19 H 2.693499 4.351027 2.718916 5.158305 2.083432 20 H 2.672333 5.306259 2.587163 6.270104 2.090172 21 C 3.886343 2.407212 4.134224 2.677970 4.083240 22 H 4.204425 2.739473 4.616422 2.754125 4.034952 23 H 4.721326 2.652879 4.969139 2.592677 5.040889 24 H 3.939282 3.253217 3.868723 3.722882 4.225510 16 17 18 19 20 16 O 0.000000 17 C 3.842070 0.000000 18 H 4.487584 1.095274 0.000000 19 H 3.415773 1.093778 1.815541 0.000000 20 H 4.580325 1.093556 1.818293 1.799708 0.000000 21 C 1.455133 4.431321 4.961532 3.710505 5.251757 22 H 2.085692 4.265073 4.563646 3.570530 5.218592 23 H 2.094279 5.500970 6.022263 4.800874 6.308709 24 H 2.003858 4.294627 4.953123 3.410598 4.972656 21 22 23 24 21 C 0.000000 22 H 1.093684 0.000000 23 H 1.093610 1.800049 0.000000 24 H 1.096178 1.817988 1.817388 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539400 -1.185038 0.808813 2 6 0 0.737283 -2.310325 -0.244441 3 6 0 -0.765441 -2.260767 -0.587719 4 6 0 -0.980254 -1.179233 0.503820 5 1 0 0.741342 -1.507840 1.856420 6 1 0 1.090944 -3.259325 0.172289 7 1 0 1.400000 -2.035814 -1.078348 8 1 0 -1.320472 -3.191383 -0.410854 9 1 0 -0.990820 -1.928591 -1.608906 10 1 0 -1.565629 -1.568829 1.373943 11 6 0 1.349527 0.064632 0.565106 12 6 0 -1.694686 0.062248 0.033674 13 8 0 1.850473 0.772240 1.409234 14 8 0 -2.723382 0.094784 -0.604492 15 8 0 1.654795 0.213144 -0.770538 16 8 0 -1.043334 1.206606 0.408634 17 6 0 2.481650 1.356847 -1.112357 18 1 0 2.612105 1.246056 -2.194176 19 1 0 1.945028 2.274533 -0.854984 20 1 0 3.430046 1.298280 -0.571081 21 6 0 -1.655042 2.469106 0.022217 22 1 0 -1.607016 2.569893 -1.065754 23 1 0 -2.691878 2.497621 0.368829 24 1 0 -1.026689 3.206390 0.535237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1127021 0.8871557 0.6144934 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.3554647905 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.006082 0.004478 0.009799 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.266836402098 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9936 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 0.000391972 -0.000599278 0.001796606 2 6 -0.000264189 0.000185558 -0.000016182 3 6 0.000165187 0.000728347 -0.001317816 4 6 -0.004986045 0.003647316 -0.001104461 5 1 0.000366116 -0.000527138 0.000442919 6 1 -0.000020382 0.000090692 -0.000083466 7 1 0.000342564 -0.000182022 -0.000036446 8 1 -0.000122187 -0.000294179 0.000745532 9 1 0.000190443 0.000394307 0.000699812 10 1 -0.000160887 -0.000521450 0.000755978 11 6 0.000913932 -0.008801134 -0.004820624 12 6 0.008999276 0.002016994 0.002438255 13 8 -0.000245355 0.004105938 0.001847005 14 8 -0.001955751 -0.001482708 -0.001051423 15 8 -0.000429275 0.003167721 0.000185156 16 8 -0.002912237 -0.001716081 -0.001478193 17 6 -0.000090477 0.000556562 0.000854373 18 1 -0.000219253 -0.000083162 -0.000447284 19 1 -0.000359229 -0.000170406 0.000713379 20 1 -0.000059247 -0.000769279 0.000151318 21 6 0.000348142 -0.000203822 0.000055165 22 1 0.000158522 -0.000023009 0.000251333 23 1 -0.000498587 0.000485406 -0.000023216 24 1 0.000446947 -0.000005172 -0.000557720 ------------------------------------------------------------------- Cartesian Forces: Max 0.008999276 RMS 0.002028280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003617338 RMS 0.000934388 Search for a local minimum. Step number 5 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -8.62D-04 DEPred=-1.27D-03 R= 6.77D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-01 DXNew= 1.9929D+00 1.2711D+00 Trust test= 6.77D-01 RLast= 4.24D-01 DXMaxT set to 1.27D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00232 0.00238 0.00657 0.01044 Eigenvalues --- 0.01294 0.01295 0.01716 0.02023 0.02304 Eigenvalues --- 0.02370 0.03159 0.03858 0.04201 0.04912 Eigenvalues --- 0.04938 0.05091 0.05397 0.06003 0.06197 Eigenvalues --- 0.06272 0.06497 0.08226 0.09208 0.10427 Eigenvalues --- 0.10493 0.10993 0.11024 0.11233 0.15680 Eigenvalues --- 0.15985 0.16000 0.16005 0.16033 0.16183 Eigenvalues --- 0.19744 0.19874 0.24232 0.24828 0.25028 Eigenvalues --- 0.25093 0.25419 0.25808 0.26830 0.28083 Eigenvalues --- 0.28860 0.31123 0.31977 0.32483 0.32597 Eigenvalues --- 0.32598 0.32613 0.32784 0.33036 0.36217 Eigenvalues --- 0.37215 0.37230 0.37230 0.37239 0.37411 Eigenvalues --- 0.40364 0.41200 0.43660 0.51572 0.78439 Eigenvalues --- 0.83811 RFO step: Lambda=-2.92943939D-03 EMin= 1.53810617D-03 Quartic linear search produced a step of -0.16786. Iteration 1 RMS(Cart)= 0.13542444 RMS(Int)= 0.00775324 Iteration 2 RMS(Cart)= 0.01272503 RMS(Int)= 0.00100718 Iteration 3 RMS(Cart)= 0.00017911 RMS(Int)= 0.00100494 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00100494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93655 0.00037 0.00166 -0.01681 -0.01535 2.92119 R2 2.92902 0.00226 0.00052 0.01433 0.01486 2.94388 R3 2.10640 -0.00031 -0.00024 0.00060 0.00037 2.10677 R4 2.85178 -0.00003 0.00179 -0.02227 -0.02048 2.83130 R5 2.91439 0.00078 0.00026 -0.00036 -0.00011 2.91428 R6 2.06952 0.00002 0.00002 -0.00039 -0.00037 2.06915 R7 2.07866 0.00020 -0.00050 0.00506 0.00457 2.08322 R8 2.93201 -0.00006 0.00074 -0.00574 -0.00481 2.92720 R9 2.07473 -0.00078 -0.00014 -0.00081 -0.00095 2.07378 R10 2.07350 0.00081 -0.00037 0.00560 0.00523 2.07873 R11 2.11410 -0.00077 -0.00057 0.00229 0.00172 2.11582 R12 2.84887 -0.00276 0.00120 -0.02049 -0.01929 2.82958 R13 2.28665 -0.00209 0.00081 -0.01570 -0.01489 2.27176 R14 2.60425 0.00040 0.00095 -0.01412 -0.01317 2.59108 R15 2.28847 -0.00207 0.00067 -0.00996 -0.00929 2.27918 R16 2.58721 0.00164 0.00012 0.00021 0.00033 2.58754 R17 2.74407 0.00148 0.00107 -0.00908 -0.00801 2.73606 R18 2.74980 -0.00031 0.00057 -0.00431 -0.00374 2.74607 R19 2.06977 -0.00046 0.00059 -0.00693 -0.00633 2.06343 R20 2.06694 0.00048 0.00115 -0.00899 -0.00784 2.05910 R21 2.06652 0.00071 0.00065 -0.00390 -0.00325 2.06327 R22 2.06676 0.00029 0.00101 -0.00770 -0.00669 2.06007 R23 2.06662 0.00062 0.00069 -0.00409 -0.00340 2.06322 R24 2.07148 -0.00045 0.00046 -0.00561 -0.00515 2.06633 A1 1.56499 -0.00063 -0.00026 0.00096 0.00090 1.56588 A2 1.98694 -0.00003 0.00041 -0.00382 -0.00358 1.98336 A3 2.00627 0.00102 -0.00310 0.02715 0.02394 2.03021 A4 1.94298 0.00064 -0.00217 0.02472 0.02248 1.96545 A5 2.08455 -0.00058 0.00623 -0.05456 -0.04813 2.03642 A6 1.86955 -0.00039 -0.00098 0.00496 0.00392 1.87347 A7 1.57431 0.00048 -0.00011 0.00334 0.00309 1.57741 A8 1.99404 -0.00010 0.00066 -0.00759 -0.00693 1.98710 A9 1.99308 -0.00009 0.00054 -0.00387 -0.00329 1.98979 A10 2.01220 0.00010 -0.00012 -0.00428 -0.00436 2.00784 A11 1.99356 -0.00040 -0.00062 0.00899 0.00841 2.00197 A12 1.88617 0.00004 -0.00027 0.00287 0.00255 1.88872 A13 1.57151 0.00002 0.00014 0.00220 0.00244 1.57395 A14 2.01473 0.00020 -0.00193 0.01372 0.01161 2.02634 A15 2.00097 -0.00016 0.00195 -0.01657 -0.01468 1.98629 A16 1.99055 0.00002 -0.00141 0.01355 0.01204 2.00259 A17 1.99905 -0.00002 0.00145 -0.01571 -0.01441 1.98464 A18 1.87832 -0.00004 -0.00017 0.00234 0.00232 1.88063 A19 1.57088 0.00012 0.00012 -0.00549 -0.00565 1.56523 A20 1.93763 0.00020 0.00066 -0.00009 0.00073 1.93836 A21 2.12831 -0.00061 0.00301 -0.02627 -0.02364 2.10468 A22 1.95721 -0.00004 -0.00144 0.01873 0.01733 1.97454 A23 2.00452 -0.00032 0.00130 -0.01963 -0.01877 1.98575 A24 1.85602 0.00055 -0.00329 0.02935 0.02625 1.88227 A25 2.20661 0.00171 -0.00103 0.02717 0.01985 2.22647 A26 1.94407 -0.00098 0.00244 -0.00333 -0.00714 1.93693 A27 2.11927 -0.00012 0.00050 0.00567 -0.00007 2.11919 A28 2.20065 0.00255 -0.00358 0.03065 0.02606 2.22671 A29 1.95785 -0.00362 0.00222 -0.02069 -0.01943 1.93842 A30 2.12469 0.00107 0.00087 -0.00981 -0.00986 2.11483 A31 2.02545 0.00103 0.00137 -0.01822 -0.01685 2.00860 A32 2.04033 0.00023 -0.00044 0.00488 0.00444 2.04478 A33 1.79328 -0.00057 -0.00185 0.01507 0.01322 1.80650 A34 1.90293 0.00110 0.00166 -0.00927 -0.00762 1.89531 A35 1.91255 0.00036 0.00076 -0.00377 -0.00303 1.90952 A36 1.95597 -0.00022 -0.00056 0.00300 0.00245 1.95842 A37 1.96078 -0.00030 -0.00027 -0.00108 -0.00136 1.95942 A38 1.93259 -0.00030 0.00023 -0.00331 -0.00311 1.92948 A39 1.90251 0.00013 0.00069 -0.00399 -0.00331 1.89920 A40 1.91454 0.00058 0.00084 -0.00300 -0.00217 1.91237 A41 1.79087 -0.00104 -0.00237 0.01810 0.01572 1.80660 A42 1.93319 0.00009 0.00035 -0.00320 -0.00285 1.93034 A43 1.95887 0.00020 -0.00006 -0.00065 -0.00072 1.95815 A44 1.95799 -0.00001 0.00040 -0.00595 -0.00556 1.95243 D1 0.03878 0.00006 0.00121 -0.01317 -0.01196 0.02682 D2 -2.02146 -0.00027 0.00124 -0.00823 -0.00696 -2.02843 D3 2.07789 -0.00017 0.00058 -0.00231 -0.00174 2.07615 D4 2.01567 0.00047 -0.00125 0.01399 0.01272 2.02838 D5 -0.04458 0.00014 -0.00122 0.01894 0.01771 -0.02687 D6 -2.22841 0.00024 -0.00188 0.02486 0.02293 -2.20548 D7 -2.10168 0.00077 -0.00482 0.04064 0.03584 -2.06583 D8 2.12126 0.00044 -0.00479 0.04558 0.04084 2.16210 D9 -0.06257 0.00054 -0.00545 0.05150 0.04606 -0.01651 D10 -0.03855 -0.00007 -0.00119 0.01302 0.01184 -0.02671 D11 1.94787 -0.00003 -0.00259 0.03101 0.02839 1.97627 D12 -2.12752 0.00045 -0.00402 0.05047 0.04634 -2.08117 D13 -2.05570 0.00011 -0.00115 0.01231 0.01115 -2.04455 D14 -0.06928 0.00015 -0.00255 0.03030 0.02770 -0.04158 D15 2.13851 0.00063 -0.00397 0.04976 0.04565 2.18416 D16 2.03416 0.00056 -0.00315 0.02934 0.02638 2.06053 D17 -2.26261 0.00061 -0.00455 0.04733 0.04293 -2.21968 D18 -0.05481 0.00108 -0.00597 0.06679 0.06088 0.00607 D19 -2.52006 -0.00213 -0.00140 -0.12989 -0.13182 -2.65188 D20 0.44804 0.00175 0.01671 0.06187 0.07866 0.52671 D21 1.93428 -0.00167 -0.00270 -0.11595 -0.11867 1.81562 D22 -1.38080 0.00222 0.01541 0.07582 0.09182 -1.28898 D23 -0.29345 -0.00173 -0.00389 -0.11063 -0.11489 -0.40834 D24 2.67465 0.00216 0.01423 0.08113 0.09560 2.77025 D25 -0.03874 -0.00009 -0.00120 0.01289 0.01176 -0.02698 D26 -2.07811 -0.00017 0.00077 -0.00696 -0.00621 -2.08431 D27 2.00694 -0.00014 0.00099 -0.00758 -0.00650 2.00044 D28 2.00546 0.00007 -0.00055 0.00502 0.00449 2.00995 D29 -0.03390 -0.00001 0.00142 -0.01482 -0.01348 -0.04738 D30 -2.23204 0.00002 0.00164 -0.01545 -0.01377 -2.24581 D31 -2.07742 -0.00015 -0.00161 0.01346 0.01189 -2.06553 D32 2.16640 -0.00022 0.00036 -0.00639 -0.00608 2.16032 D33 -0.03174 -0.00020 0.00058 -0.00701 -0.00637 -0.03811 D34 0.03884 0.00007 0.00122 -0.01334 -0.01207 0.02677 D35 -1.92960 -0.00020 0.00069 -0.01402 -0.01331 -1.94291 D36 2.23218 -0.00067 0.00523 -0.05324 -0.04791 2.18427 D37 2.09965 0.00031 -0.00120 0.00640 0.00527 2.10492 D38 0.13121 0.00004 -0.00173 0.00571 0.00402 0.13523 D39 -1.99019 -0.00043 0.00281 -0.03350 -0.03057 -2.02077 D40 -2.00854 0.00025 -0.00141 0.00788 0.00642 -2.00212 D41 2.30620 -0.00002 -0.00194 0.00719 0.00518 2.31138 D42 0.18480 -0.00049 0.00260 -0.03202 -0.02942 0.15538 D43 2.71751 0.00031 0.03123 -0.15773 -0.12602 2.59149 D44 -0.42183 -0.00179 0.01733 -0.23198 -0.21469 -0.63652 D45 0.85367 0.00081 0.02793 -0.11711 -0.08911 0.76455 D46 -2.28567 -0.00129 0.01402 -0.19135 -0.17779 -2.46346 D47 -1.32194 0.00065 0.03140 -0.15051 -0.11887 -1.44081 D48 1.82191 -0.00145 0.01750 -0.22475 -0.20754 1.61436 D49 -3.09864 -0.00212 -0.01115 -0.04814 -0.05810 3.12644 D50 -0.12054 0.00175 0.00585 0.13510 0.13975 0.01921 D51 -3.12793 0.00084 0.01391 -0.01112 0.00185 -3.12608 D52 0.01581 -0.00115 0.00047 -0.08173 -0.08032 -0.06451 D53 3.11108 -0.00022 0.00008 -0.00563 -0.00555 3.10553 D54 -1.09436 -0.00027 -0.00079 0.00148 0.00067 -1.09369 D55 1.02339 0.00027 0.00103 -0.01074 -0.00969 1.01370 D56 -1.17910 -0.00027 -0.00052 0.00217 0.00165 -1.17746 D57 0.94036 0.00029 0.00089 -0.00615 -0.00526 0.93509 D58 3.02444 -0.00001 0.00046 -0.00469 -0.00423 3.02021 Item Value Threshold Converged? Maximum Force 0.003617 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.669099 0.001800 NO RMS Displacement 0.132950 0.001200 NO Predicted change in Energy=-2.041363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201453 -0.497307 0.064582 2 6 0 1.743521 -0.436348 -0.024283 3 6 0 1.696650 1.103709 0.041454 4 6 0 0.149017 1.059445 0.089440 5 1 0 -0.281923 -0.928047 -0.843001 6 1 0 2.150112 -0.848390 -0.953700 7 1 0 2.260907 -0.918075 0.821604 8 1 0 2.114299 1.636743 -0.822103 9 1 0 2.155520 1.523564 0.948757 10 1 0 -0.331500 1.460702 -0.838835 11 6 0 -0.367867 -1.208632 1.253979 12 6 0 -0.439563 1.783415 1.260548 13 8 0 -1.422177 -1.781188 1.330179 14 8 0 -0.122040 2.863687 1.692801 15 8 0 0.466438 -1.100007 2.336644 16 8 0 -1.514368 1.104518 1.769256 17 6 0 -0.008865 -1.741227 3.544626 18 1 0 0.800894 -1.573796 4.257753 19 1 0 -0.935603 -1.258075 3.852868 20 1 0 -0.176153 -2.802528 3.350291 21 6 0 -2.200933 1.702408 2.901871 22 1 0 -1.536316 1.683611 3.765783 23 1 0 -2.484640 2.728051 2.657699 24 1 0 -3.074925 1.059788 3.039056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545829 0.000000 3 C 2.190754 1.542171 0.000000 4 C 1.557833 2.189240 1.549010 0.000000 5 H 1.114852 2.239306 2.970698 2.237248 0.000000 6 H 2.226528 1.094948 2.237554 2.955055 2.435855 7 H 2.234163 1.102395 2.239337 2.984415 3.039243 8 H 2.999893 2.252043 1.097399 2.241989 3.510052 9 H 2.946874 2.226613 1.100018 2.231566 3.893831 10 H 2.221261 2.927116 2.239587 1.119642 2.389267 11 C 1.498257 2.586182 3.328569 2.601441 2.117414 12 C 2.653852 3.368084 2.551783 1.497349 3.435374 13 O 2.426161 3.696594 4.439654 3.475238 2.598219 14 O 3.748603 4.161601 3.021937 2.428895 4.564329 15 O 2.365529 2.765024 3.411405 3.132717 3.271048 16 O 2.901000 4.025530 3.646360 2.364459 3.531873 17 C 3.701659 4.184576 4.824382 4.450506 4.470692 18 H 4.370451 4.529698 5.074307 4.973302 5.254253 19 H 4.027750 4.783852 5.199390 4.550900 4.752620 20 H 4.031440 4.546615 5.451099 5.064950 4.594406 21 C 4.319770 5.356806 4.871507 3.720946 4.962455 22 H 4.634128 5.442073 4.965782 4.092119 5.443818 23 H 4.933790 5.923157 5.192920 4.039351 5.520318 24 H 4.691129 5.902532 5.635200 4.369673 5.179065 6 7 8 9 10 6 H 0.000000 7 H 1.780122 0.000000 8 H 2.488872 3.041441 0.000000 9 H 3.040648 2.447218 1.774951 0.000000 10 H 3.391681 3.890529 2.452184 3.063447 0.000000 11 C 3.368062 2.679893 4.308993 3.731694 3.392129 12 C 4.305311 3.844901 3.298660 2.626631 2.126789 13 O 4.341366 3.816899 5.368541 4.885364 4.050191 14 O 5.093737 4.554025 3.582087 2.745325 2.901969 15 O 3.704649 2.355539 4.492541 3.415019 4.156634 16 O 4.965556 4.386529 4.490615 3.783768 2.885859 17 C 5.068853 3.639271 5.914966 4.699145 5.437939 18 H 5.431928 3.790610 6.151221 4.730550 6.038684 19 H 5.726480 4.418353 6.287863 5.072122 5.456076 20 H 5.268254 3.985559 6.508622 5.469839 5.978966 21 C 6.348511 5.576958 5.700309 4.777585 4.188805 22 H 6.501869 5.464052 5.863266 4.646601 4.764848 23 H 6.878521 6.259848 5.869430 5.089435 4.297434 24 H 6.847207 6.107384 6.493802 5.651725 4.767090 11 12 13 14 15 11 C 0.000000 12 C 2.992913 0.000000 13 O 1.202163 3.698212 0.000000 14 O 4.103264 1.206090 4.837015 0.000000 15 O 1.371141 3.208262 2.245851 4.058535 0.000000 16 O 2.632611 1.369266 2.920375 2.244794 3.017525 17 C 2.378992 4.222039 2.627322 4.964605 1.447860 18 H 3.243763 4.668279 3.681812 5.207882 2.006738 19 H 2.660637 4.027014 2.621900 4.724055 2.071145 20 H 2.640413 5.046512 2.583904 5.903913 2.083022 21 C 3.814424 2.408927 3.900272 2.670621 3.909972 22 H 4.004935 2.736610 4.236748 2.773087 3.715104 23 H 4.684936 2.650794 4.819167 2.555642 4.844168 24 H 3.957321 3.260653 3.704455 3.712948 4.207060 16 17 18 19 20 16 O 0.000000 17 C 3.676513 0.000000 18 H 4.327404 1.091922 0.000000 19 H 3.202851 1.089630 1.810810 0.000000 20 H 4.422160 1.091838 1.813254 1.792954 0.000000 21 C 1.453156 4.132423 4.645739 3.357069 4.959361 22 H 2.078931 3.756533 4.039218 3.003658 4.706179 23 H 2.089645 5.185609 5.644536 4.440398 6.032917 24 H 2.012394 4.183541 4.841793 3.257526 4.839135 21 22 23 24 21 C 0.000000 22 H 1.090144 0.000000 23 H 1.091811 1.793884 0.000000 24 H 1.093454 1.812348 1.810240 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664215 -1.187448 0.813613 2 6 0 0.895468 -2.311624 -0.221925 3 6 0 -0.613075 -2.342277 -0.540752 4 6 0 -0.865236 -1.245152 0.523278 5 1 0 0.913602 -1.484316 1.858874 6 1 0 1.296959 -3.234730 0.208880 7 1 0 1.539130 -2.017371 -1.067141 8 1 0 -1.127420 -3.292927 -0.351017 9 1 0 -0.856591 -2.028061 -1.566426 10 1 0 -1.430199 -1.618648 1.414859 11 6 0 1.351463 0.116218 0.543576 12 6 0 -1.586025 -0.044493 -0.006754 13 8 0 1.713519 0.934087 1.346819 14 8 0 -2.543175 -0.025603 -0.740348 15 8 0 1.499859 0.323063 -0.803726 16 8 0 -1.086825 1.108861 0.536811 17 6 0 2.138388 1.570847 -1.166514 18 1 0 2.192791 1.522132 -2.255991 19 1 0 1.513323 2.394086 -0.821748 20 1 0 3.126528 1.620419 -0.704745 21 6 0 -1.706669 2.357686 0.127065 22 1 0 -1.485391 2.531066 -0.926210 23 1 0 -2.784949 2.301125 0.288819 24 1 0 -1.235994 3.101430 0.775874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0777810 0.9746788 0.6498753 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.5535434555 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999314 -0.002869 -0.007397 -0.036171 Ang= -4.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.266879887698 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9936 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 -0.000194297 0.000463583 -0.004960861 2 6 0.002849345 -0.001335797 -0.000473634 3 6 0.002544674 0.000667230 0.000412403 4 6 -0.000519948 -0.002330284 -0.006878364 5 1 0.000226780 0.001329593 -0.000103644 6 1 0.000934687 -0.000210327 -0.000205608 7 1 0.000186549 0.001106879 -0.000972447 8 1 -0.000526325 -0.001066893 0.000687063 9 1 0.000769702 0.001050082 -0.000211541 10 1 0.000496462 -0.000282510 0.002391438 11 6 -0.002346927 0.008456706 -0.000038553 12 6 -0.002933987 0.003679880 -0.000364633 13 8 -0.008696392 -0.009700063 -0.001739247 14 8 0.004166661 0.004904585 0.002545450 15 8 0.008583131 -0.001198612 0.002888108 16 8 -0.005020366 -0.005068278 0.000408723 17 6 0.000263563 -0.001104249 0.003326918 18 1 0.001217589 0.000440475 0.000184327 19 1 -0.002839174 0.000899938 0.002236078 20 1 -0.000132706 -0.002122992 0.000672559 21 6 0.000682034 0.001266956 -0.000169340 22 1 0.001049575 -0.000222960 0.001934751 23 1 -0.000828659 0.001898839 -0.000270936 24 1 0.000068029 -0.001521781 -0.001299009 ------------------------------------------------------------------- Cartesian Forces: Max 0.009700063 RMS 0.002916662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012136450 RMS 0.002447538 Search for a local minimum. Step number 6 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.35D-05 DEPred=-2.04D-03 R= 2.13D-02 Trust test= 2.13D-02 RLast= 5.40D-01 DXMaxT set to 6.36D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00231 0.00239 0.00672 0.01095 Eigenvalues --- 0.01295 0.01295 0.02020 0.02174 0.02341 Eigenvalues --- 0.03146 0.03635 0.03840 0.04413 0.04932 Eigenvalues --- 0.04941 0.05070 0.05733 0.05981 0.06205 Eigenvalues --- 0.06272 0.06498 0.08268 0.09195 0.10464 Eigenvalues --- 0.10551 0.10945 0.10959 0.11549 0.15593 Eigenvalues --- 0.15991 0.16000 0.16011 0.16033 0.16198 Eigenvalues --- 0.18952 0.19615 0.24529 0.24999 0.25038 Eigenvalues --- 0.25095 0.25432 0.25779 0.26734 0.28137 Eigenvalues --- 0.28558 0.31078 0.32167 0.32524 0.32597 Eigenvalues --- 0.32599 0.32636 0.32737 0.33173 0.36245 Eigenvalues --- 0.37220 0.37230 0.37231 0.37241 0.37382 Eigenvalues --- 0.40346 0.41129 0.46089 0.52100 0.79252 Eigenvalues --- 0.89089 RFO step: Lambda=-1.41958550D-03 EMin= 1.63186087D-03 Quartic linear search produced a step of -0.49184. Iteration 1 RMS(Cart)= 0.11296876 RMS(Int)= 0.00396806 Iteration 2 RMS(Cart)= 0.00754400 RMS(Int)= 0.00020080 Iteration 3 RMS(Cart)= 0.00003300 RMS(Int)= 0.00020042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92119 0.00403 0.00755 0.00454 0.01220 2.93339 R2 2.94388 0.00295 -0.00731 0.00557 -0.00172 2.94215 R3 2.10677 -0.00053 -0.00018 -0.00057 -0.00075 2.10601 R4 2.83130 0.00953 0.01008 0.00635 0.01643 2.84772 R5 2.91428 0.00002 0.00005 0.00062 0.00066 2.91494 R6 2.06915 0.00060 0.00018 -0.00044 -0.00026 2.06889 R7 2.08322 -0.00114 -0.00225 -0.00113 -0.00337 2.07985 R8 2.92720 0.00278 0.00236 0.00300 0.00526 2.93247 R9 2.07378 -0.00126 0.00047 -0.00406 -0.00360 2.07019 R10 2.07873 0.00055 -0.00257 0.00185 -0.00072 2.07801 R11 2.11582 -0.00230 -0.00085 -0.00296 -0.00381 2.11201 R12 2.82958 0.00567 0.00949 -0.00603 0.00346 2.83304 R13 2.27176 0.01214 0.00733 0.00057 0.00789 2.27965 R14 2.59108 0.01142 0.00648 0.00506 0.01153 2.60262 R15 2.27918 0.00640 0.00457 -0.00316 0.00140 2.28058 R16 2.58754 0.00521 -0.00016 0.00622 0.00606 2.59360 R17 2.73606 0.00668 0.00394 0.00966 0.01360 2.74966 R18 2.74607 0.00028 0.00184 -0.00014 0.00170 2.74777 R19 2.06343 0.00109 0.00312 0.00147 0.00459 2.06802 R20 2.05910 0.00345 0.00386 0.00468 0.00854 2.06764 R21 2.06327 0.00196 0.00160 0.00427 0.00587 2.06914 R22 2.06007 0.00218 0.00329 0.00294 0.00623 2.06631 R23 2.06322 0.00206 0.00167 0.00405 0.00572 2.06895 R24 2.06633 0.00068 0.00253 0.00125 0.00378 2.07011 A1 1.56588 -0.00069 -0.00044 -0.00186 -0.00243 1.56346 A2 1.98336 0.00002 0.00176 -0.00597 -0.00416 1.97920 A3 2.03021 -0.00040 -0.01177 0.01128 -0.00051 2.02970 A4 1.96545 -0.00092 -0.01106 0.00167 -0.00937 1.95609 A5 2.03642 0.00232 0.02367 -0.00205 0.02150 2.05793 A6 1.87347 -0.00034 -0.00193 -0.00285 -0.00470 1.86877 A7 1.57741 0.00025 -0.00152 0.00143 0.00000 1.57740 A8 1.98710 0.00032 0.00341 0.00084 0.00423 1.99133 A9 1.98979 0.00023 0.00162 0.00408 0.00568 1.99547 A10 2.00784 -0.00067 0.00214 0.00071 0.00282 2.01066 A11 2.00197 0.00009 -0.00414 -0.00259 -0.00676 1.99521 A12 1.88872 -0.00015 -0.00125 -0.00338 -0.00463 1.88410 A13 1.57395 0.00073 -0.00120 0.00034 -0.00092 1.57303 A14 2.02634 -0.00098 -0.00571 0.00284 -0.00279 2.02355 A15 1.98629 0.00065 0.00722 0.00010 0.00733 1.99362 A16 2.00259 -0.00050 -0.00592 0.00208 -0.00379 1.99880 A17 1.98464 0.00028 0.00709 -0.00028 0.00686 1.99150 A18 1.88063 -0.00007 -0.00114 -0.00407 -0.00527 1.87536 A19 1.56523 -0.00031 0.00278 0.00027 0.00319 1.56842 A20 1.93836 0.00021 -0.00036 0.00317 0.00275 1.94112 A21 2.10468 0.00117 0.01163 0.00084 0.01263 2.11730 A22 1.97454 0.00024 -0.00852 -0.00039 -0.00895 1.96559 A23 1.98575 -0.00010 0.00923 -0.00747 0.00188 1.98763 A24 1.88227 -0.00101 -0.01291 0.00281 -0.01023 1.87205 A25 2.22647 -0.00098 -0.00977 0.01178 0.00305 2.22952 A26 1.93693 -0.00052 0.00351 -0.01880 -0.01422 1.92271 A27 2.11919 0.00163 0.00003 0.00757 0.00869 2.12789 A28 2.22671 -0.00082 -0.01282 0.01677 0.00418 2.23089 A29 1.93842 -0.00177 0.00956 -0.03501 -0.02527 1.91315 A30 2.11483 0.00263 0.00485 0.01129 0.01629 2.13111 A31 2.00860 0.00784 0.00829 0.01662 0.02491 2.03351 A32 2.04478 0.00001 -0.00218 0.00082 -0.00137 2.04341 A33 1.80650 -0.00197 -0.00650 -0.01290 -0.01939 1.78711 A34 1.89531 0.00233 0.00375 0.00861 0.01233 1.90765 A35 1.90952 0.00143 0.00149 0.00479 0.00624 1.91577 A36 1.95842 -0.00051 -0.00120 0.00033 -0.00085 1.95756 A37 1.95942 -0.00057 0.00067 -0.00154 -0.00088 1.95854 A38 1.92948 -0.00057 0.00153 0.00060 0.00206 1.93155 A39 1.89920 0.00081 0.00163 0.00176 0.00336 1.90256 A40 1.91237 0.00100 0.00107 0.00424 0.00528 1.91765 A41 1.80660 -0.00338 -0.00773 -0.01823 -0.02600 1.78060 A42 1.93034 0.00030 0.00140 0.00461 0.00598 1.93632 A43 1.95815 0.00047 0.00036 0.00370 0.00402 1.96217 A44 1.95243 0.00064 0.00273 0.00264 0.00535 1.95778 D1 0.02682 0.00043 0.00588 -0.00312 0.00275 0.02958 D2 -2.02843 0.00097 0.00342 -0.00484 -0.00144 -2.02986 D3 2.07615 0.00071 0.00086 -0.00433 -0.00348 2.07267 D4 2.02838 -0.00091 -0.00625 -0.00333 -0.00956 2.01882 D5 -0.02687 -0.00037 -0.00871 -0.00505 -0.01375 -0.04062 D6 -2.20548 -0.00063 -0.01128 -0.00455 -0.01580 -2.22128 D7 -2.06583 -0.00173 -0.01763 -0.00285 -0.02048 -2.08631 D8 2.16210 -0.00119 -0.02009 -0.00456 -0.02467 2.13743 D9 -0.01651 -0.00145 -0.02265 -0.00406 -0.02671 -0.04322 D10 -0.02671 -0.00040 -0.00582 0.00313 -0.00269 -0.02940 D11 1.97627 -0.00024 -0.01396 0.00337 -0.01059 1.96568 D12 -2.08117 -0.00043 -0.02279 0.01166 -0.01109 -2.09226 D13 -2.04455 0.00006 -0.00548 0.01023 0.00474 -2.03982 D14 -0.04158 0.00023 -0.01362 0.01047 -0.00316 -0.04474 D15 2.18416 0.00004 -0.02245 0.01876 -0.00366 2.18051 D16 2.06053 -0.00062 -0.01297 0.01450 0.00146 2.06200 D17 -2.21968 -0.00045 -0.02111 0.01474 -0.00643 -2.22611 D18 0.00607 -0.00064 -0.02994 0.02303 -0.00693 -0.00087 D19 -2.65188 0.00250 0.06484 0.01997 0.08511 -2.56677 D20 0.52671 -0.00160 -0.03869 0.00303 -0.03566 0.49104 D21 1.81562 0.00217 0.05836 0.01644 0.07478 1.89040 D22 -1.28898 -0.00193 -0.04516 -0.00051 -0.04599 -1.33497 D23 -0.40834 0.00192 0.05651 0.01825 0.07493 -0.33341 D24 2.77025 -0.00219 -0.04702 0.00130 -0.04585 2.72440 D25 -0.02698 -0.00044 -0.00579 0.00312 -0.00270 -0.02967 D26 -2.08431 -0.00001 0.00305 -0.00019 0.00287 -2.08144 D27 2.00044 0.00038 0.00320 0.00299 0.00615 2.00659 D28 2.00995 -0.00010 -0.00221 0.00499 0.00277 2.01273 D29 -0.04738 0.00033 0.00663 0.00168 0.00834 -0.03904 D30 -2.24581 0.00071 0.00677 0.00486 0.01162 -2.23419 D31 -2.06553 -0.00085 -0.00585 -0.00160 -0.00746 -2.07299 D32 2.16032 -0.00042 0.00299 -0.00491 -0.00190 2.15842 D33 -0.03811 -0.00003 0.00313 -0.00172 0.00139 -0.03672 D34 0.02677 0.00044 0.00594 -0.00310 0.00281 0.02958 D35 -1.94291 0.00032 0.00655 -0.00665 -0.00011 -1.94302 D36 2.18427 0.00157 0.02356 -0.00415 0.01936 2.20363 D37 2.10492 -0.00041 -0.00259 0.00083 -0.00179 2.10312 D38 0.13523 -0.00054 -0.00198 -0.00272 -0.00472 0.13052 D39 -2.02077 0.00071 0.01504 -0.00022 0.01475 -2.00601 D40 -2.00212 -0.00070 -0.00316 -0.00331 -0.00646 -2.00858 D41 2.31138 -0.00082 -0.00255 -0.00687 -0.00938 2.30200 D42 0.15538 0.00043 0.01447 -0.00437 0.01009 0.16547 D43 2.59149 -0.00115 0.06198 -0.15351 -0.09177 2.49972 D44 -0.63652 -0.00044 0.10560 -0.24614 -0.14046 -0.77698 D45 0.76455 -0.00138 0.04383 -0.14895 -0.10519 0.65936 D46 -2.46346 -0.00067 0.08744 -0.24157 -0.15388 -2.61734 D47 -1.44081 -0.00083 0.05846 -0.14524 -0.08695 -1.52776 D48 1.61436 -0.00012 0.10208 -0.23787 -0.13564 1.47872 D49 3.12644 0.00135 0.02858 -0.02613 0.00204 3.12849 D50 0.01921 -0.00240 -0.06874 -0.04202 -0.11036 -0.09115 D51 -3.12608 -0.00009 -0.00091 0.01339 0.01302 -3.11306 D52 -0.06451 0.00039 0.03951 -0.07186 -0.03290 -0.09741 D53 3.10553 -0.00014 0.00273 -0.00314 -0.00038 3.10515 D54 -1.09369 -0.00068 -0.00033 -0.00547 -0.00587 -1.09956 D55 1.01370 0.00090 0.00477 0.00338 0.00819 1.02189 D56 -1.17746 -0.00079 -0.00081 -0.00502 -0.00583 -1.18328 D57 0.93509 0.00069 0.00259 0.00432 0.00692 0.94201 D58 3.02021 0.00007 0.00208 -0.00051 0.00155 3.02176 Item Value Threshold Converged? Maximum Force 0.012136 0.000450 NO RMS Force 0.002448 0.000300 NO Maximum Displacement 0.405083 0.001800 NO RMS Displacement 0.116935 0.001200 NO Predicted change in Energy=-1.623205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175071 -0.491180 0.101200 2 6 0 1.721600 -0.440697 -0.022436 3 6 0 1.687808 1.099469 0.055791 4 6 0 0.138381 1.064959 0.134199 5 1 0 -0.328096 -0.902902 -0.803961 6 1 0 2.108626 -0.851461 -0.960569 7 1 0 2.258890 -0.924954 0.807115 8 1 0 2.087306 1.632362 -0.814001 9 1 0 2.173534 1.516629 0.949797 10 1 0 -0.347770 1.477648 -0.783642 11 6 0 -0.375585 -1.235126 1.290409 12 6 0 -0.426604 1.806261 1.308424 13 8 0 -1.398473 -1.871408 1.354425 14 8 0 -0.035521 2.842813 1.787025 15 8 0 0.521327 -1.191386 2.334649 16 8 0 -1.605608 1.221812 1.698363 17 6 0 0.118911 -1.856260 3.564768 18 1 0 0.994910 -1.715300 4.205361 19 1 0 -0.770810 -1.363285 3.967919 20 1 0 -0.082216 -2.913925 3.365291 21 6 0 -2.314355 1.837873 2.808509 22 1 0 -1.729483 1.704053 3.722638 23 1 0 -2.479047 2.900236 2.601299 24 1 0 -3.250860 1.269787 2.824695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552284 0.000000 3 C 2.195586 1.542521 0.000000 4 C 1.556921 2.190460 1.551794 0.000000 5 H 1.114454 2.241800 2.968591 2.229399 0.000000 6 H 2.235127 1.094810 2.239688 2.958555 2.442291 7 H 2.242494 1.100609 2.233587 2.984816 3.047712 8 H 3.000611 2.248975 1.095497 2.240388 3.501690 9 H 2.957240 2.231727 1.099636 2.238539 3.897172 10 H 2.220944 2.922631 2.234109 1.117626 2.380718 11 C 1.506950 2.598628 3.351449 2.625142 2.121088 12 C 2.664140 3.381536 2.557222 1.499180 3.436777 13 O 2.439599 3.698315 4.476348 3.531730 2.596602 14 O 3.741907 4.140418 3.001047 2.433689 4.563900 15 O 2.366110 2.749553 3.435388 3.174858 3.264294 16 O 2.942123 4.098218 3.682336 2.347916 3.522509 17 C 3.723292 4.176178 4.848782 4.505852 4.493829 18 H 4.360590 4.475149 5.061814 5.003782 5.244391 19 H 4.075141 4.794393 5.235905 4.628218 4.814435 20 H 4.073105 4.565885 5.494825 5.130315 4.635443 21 C 4.353303 5.430935 4.913248 3.710154 4.950455 22 H 4.643403 5.525894 5.048680 4.095638 5.408345 23 H 4.979612 5.974216 5.204330 4.038039 5.539516 24 H 4.717566 5.979738 5.664475 4.332167 5.141038 6 7 8 9 10 6 H 0.000000 7 H 1.775580 0.000000 8 H 2.488235 3.032709 0.000000 9 H 3.043281 2.447238 1.769693 0.000000 10 H 3.389680 3.885574 2.440174 3.059952 0.000000 11 C 3.374227 2.696339 4.326299 3.766455 3.414910 12 C 4.317315 3.862995 3.294643 2.640685 2.119184 13 O 4.324261 3.817280 5.397141 4.939813 4.109926 14 O 5.078809 4.518918 3.568883 2.709177 2.927372 15 O 3.673354 2.328835 4.509972 3.461351 4.195571 16 O 5.016364 4.509686 4.485325 3.863830 2.794273 17 C 5.044528 3.612685 5.934533 4.736658 5.499219 18 H 5.354756 3.710845 6.131408 4.736371 6.073538 19 H 5.730890 4.400216 6.325305 5.106087 5.552225 20 H 5.269403 3.997630 6.545383 5.527461 6.047321 21 C 6.403220 5.705556 5.704335 4.868178 4.111055 22 H 6.572226 5.596345 5.929091 4.791380 4.718788 23 H 6.914396 6.348167 5.841520 5.127216 4.245460 24 H 6.895796 6.264572 6.470516 5.744582 4.635864 11 12 13 14 15 11 C 0.000000 12 C 3.041869 0.000000 13 O 1.206338 3.804195 0.000000 14 O 4.122118 1.206832 4.926323 0.000000 15 O 1.377245 3.307205 2.260288 4.109104 0.000000 16 O 2.777755 1.372473 3.119168 2.258468 3.279060 17 C 2.408951 4.336213 2.681101 5.026481 1.455056 18 H 3.256650 4.776436 3.725652 5.261799 1.999582 19 H 2.709554 4.151797 2.735416 4.794602 2.089674 20 H 2.685064 5.160375 2.619725 5.969350 2.096098 21 C 3.937864 2.411402 4.088027 2.691917 4.176368 22 H 4.048154 2.745245 4.301386 2.812984 3.921254 23 H 4.821224 2.660983 5.048853 2.576269 5.080819 24 H 4.110453 3.250123 3.931938 3.726871 4.530664 16 17 18 19 20 16 O 0.000000 17 C 3.991486 0.000000 18 H 4.655572 1.094350 0.000000 19 H 3.539844 1.094148 1.816056 0.000000 20 H 4.712079 1.094942 1.817311 1.800502 0.000000 21 C 1.454056 4.487687 5.052471 3.738204 5.279397 22 H 2.084608 4.014638 4.398558 3.223008 4.915985 23 H 2.096496 5.504718 5.995378 4.792007 6.335057 24 H 1.994437 4.655667 5.370618 3.793504 5.275983 21 22 23 24 21 C 0.000000 22 H 1.093442 0.000000 23 H 1.094840 1.802804 0.000000 24 H 1.095456 1.819196 1.817681 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750484 -1.051814 0.856055 2 6 0 1.142339 -2.191005 -0.122862 3 6 0 -0.340652 -2.395408 -0.494788 4 6 0 -0.749700 -1.289590 0.514127 5 1 0 0.979377 -1.285473 1.921428 6 1 0 1.624599 -3.047874 0.358604 7 1 0 1.779601 -1.869732 -0.960729 8 1 0 -0.757033 -3.385239 -0.278049 9 1 0 -0.580014 -2.158993 -1.541694 10 1 0 -1.305838 -1.695364 1.394550 11 6 0 1.333207 0.307334 0.566149 12 6 0 -1.593984 -0.204601 -0.083807 13 8 0 1.651054 1.158937 1.359243 14 8 0 -2.463473 -0.315803 -0.913306 15 8 0 1.572848 0.443110 -0.783273 16 8 0 -1.362850 0.975983 0.576861 17 6 0 2.123272 1.717195 -1.220225 18 1 0 2.254315 1.560132 -2.295289 19 1 0 1.405661 2.514352 -1.004045 20 1 0 3.073971 1.904246 -0.710244 21 6 0 -2.129876 2.134917 0.149288 22 1 0 -1.812637 2.420285 -0.857459 23 1 0 -3.199451 1.902109 0.171297 24 1 0 -1.853721 2.881563 0.901804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0776249 0.9071255 0.6306195 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.7253962351 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998313 0.010337 0.014276 -0.055317 Ang= 6.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.268260199036 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9935 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 -0.000639974 0.001138257 -0.000887594 2 6 0.000116335 -0.000376030 0.000531008 3 6 0.000538314 -0.000490676 -0.000149155 4 6 0.003190795 -0.001531379 -0.004569046 5 1 0.000086074 0.000717549 0.000108702 6 1 0.000130522 -0.000045053 -0.000343236 7 1 -0.000181785 0.000208351 -0.000134343 8 1 -0.000094513 -0.000519636 -0.000194149 9 1 0.000119640 0.000522059 0.000221366 10 1 -0.000386881 -0.000542044 0.001135248 11 6 0.002038518 -0.001839949 -0.001285187 12 6 -0.004463622 0.003720512 -0.003565909 13 8 -0.001292510 -0.000144874 0.000549769 14 8 0.002501001 -0.000068887 0.003646427 15 8 -0.000691965 0.000269075 0.003426027 16 8 -0.001067524 -0.001282481 0.002604673 17 6 0.000280626 0.000316997 -0.001199991 18 1 0.000032059 -0.000110340 0.000254550 19 1 0.000083722 -0.000002678 0.000013104 20 1 0.000103023 0.000216008 -0.000086742 21 6 0.000273326 -0.000169931 -0.000903942 22 1 -0.000279526 -0.000009209 0.000173739 23 1 -0.000026548 0.000006639 0.000103353 24 1 -0.000369109 0.000017717 0.000551329 ------------------------------------------------------------------- Cartesian Forces: Max 0.004569046 RMS 0.001406176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004432341 RMS 0.000767501 Search for a local minimum. Step number 7 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.38D-03 DEPred=-1.62D-03 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 1.0689D+00 1.1057D+00 Trust test= 8.50D-01 RLast= 3.69D-01 DXMaxT set to 1.07D+00 ITU= 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00232 0.00235 0.00995 0.01093 Eigenvalues --- 0.01295 0.01295 0.02021 0.02202 0.02341 Eigenvalues --- 0.03144 0.03459 0.03942 0.04313 0.04930 Eigenvalues --- 0.04958 0.05068 0.05779 0.05955 0.06204 Eigenvalues --- 0.06275 0.06490 0.08260 0.09171 0.10399 Eigenvalues --- 0.10456 0.11024 0.11065 0.11796 0.15643 Eigenvalues --- 0.15967 0.16000 0.16011 0.16032 0.16268 Eigenvalues --- 0.19069 0.19694 0.24554 0.24956 0.24978 Eigenvalues --- 0.25139 0.25609 0.25814 0.26792 0.28071 Eigenvalues --- 0.29145 0.31113 0.31801 0.32306 0.32582 Eigenvalues --- 0.32597 0.32600 0.32672 0.33017 0.36277 Eigenvalues --- 0.37219 0.37229 0.37230 0.37244 0.37404 Eigenvalues --- 0.40356 0.41244 0.44222 0.50706 0.78535 Eigenvalues --- 0.85632 RFO step: Lambda=-2.30103813D-03 EMin= 1.46894985D-03 Quartic linear search produced a step of -0.08048. Iteration 1 RMS(Cart)= 0.06619801 RMS(Int)= 0.00868841 Iteration 2 RMS(Cart)= 0.01183332 RMS(Int)= 0.00136026 Iteration 3 RMS(Cart)= 0.00025747 RMS(Int)= 0.00134768 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00134768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93339 0.00006 -0.00098 0.00771 0.00671 2.94010 R2 2.94215 -0.00016 0.00014 0.00880 0.00892 2.95107 R3 2.10601 -0.00039 0.00006 -0.00251 -0.00245 2.10356 R4 2.84772 0.00176 -0.00132 0.02344 0.02212 2.86984 R5 2.91494 -0.00022 -0.00005 0.00045 0.00041 2.91536 R6 2.06889 0.00036 0.00002 0.00260 0.00262 2.07151 R7 2.07985 -0.00028 0.00027 -0.00217 -0.00190 2.07795 R8 2.93247 0.00056 -0.00042 0.00653 0.00612 2.93859 R9 2.07019 -0.00013 0.00029 -0.00166 -0.00137 2.06882 R10 2.07801 0.00043 0.00006 0.00242 0.00248 2.08049 R11 2.11201 -0.00096 0.00031 -0.00711 -0.00680 2.10521 R12 2.83304 0.00443 -0.00028 0.02531 0.02503 2.85807 R13 2.27965 0.00120 -0.00064 0.01020 0.00956 2.28921 R14 2.60262 0.00172 -0.00093 0.02184 0.02091 2.62353 R15 2.28058 0.00220 -0.00011 0.00907 0.00896 2.28954 R16 2.59360 0.00259 -0.00049 0.00901 0.00852 2.60212 R17 2.74966 -0.00119 -0.00109 0.00428 0.00318 2.75284 R18 2.74777 0.00007 -0.00014 0.00032 0.00018 2.74795 R19 2.06802 0.00016 -0.00037 0.00068 0.00031 2.06834 R20 2.06764 -0.00006 -0.00069 0.00409 0.00341 2.07104 R21 2.06914 -0.00021 -0.00047 0.00148 0.00101 2.07015 R22 2.06631 0.00000 -0.00050 0.00272 0.00222 2.06852 R23 2.06895 -0.00001 -0.00046 0.00217 0.00171 2.07066 R24 2.07011 0.00031 -0.00030 0.00039 0.00009 2.07020 A1 1.56346 0.00017 0.00020 -0.00075 -0.00056 1.56290 A2 1.97920 -0.00012 0.00034 -0.00205 -0.00175 1.97745 A3 2.02970 -0.00016 0.00004 -0.00899 -0.00894 2.02076 A4 1.95609 -0.00024 0.00075 -0.00917 -0.00844 1.94764 A5 2.05793 0.00009 -0.00173 0.02059 0.01890 2.07683 A6 1.86877 0.00021 0.00038 -0.00010 0.00024 1.86901 A7 1.57740 -0.00001 0.00000 0.00062 0.00059 1.57799 A8 1.99133 0.00005 -0.00034 0.00220 0.00186 1.99319 A9 1.99547 -0.00004 -0.00046 0.00445 0.00401 1.99948 A10 2.01066 -0.00009 -0.00023 -0.00473 -0.00495 2.00572 A11 1.99521 0.00002 0.00054 -0.00217 -0.00162 1.99359 A12 1.88410 0.00005 0.00037 -0.00016 0.00018 1.88428 A13 1.57303 0.00002 0.00007 0.00248 0.00252 1.57555 A14 2.02355 -0.00004 0.00022 -0.01183 -0.01161 2.01194 A15 1.99362 -0.00001 -0.00059 0.00972 0.00912 2.00274 A16 1.99880 -0.00003 0.00031 -0.00368 -0.00338 1.99541 A17 1.99150 -0.00001 -0.00055 0.00362 0.00302 1.99452 A18 1.87536 0.00006 0.00042 0.00005 0.00051 1.87587 A19 1.56842 -0.00019 -0.00026 -0.00180 -0.00208 1.56634 A20 1.94112 0.00024 -0.00022 0.00625 0.00602 1.94714 A21 2.11730 -0.00068 -0.00102 -0.00056 -0.00156 2.11574 A22 1.96559 0.00022 0.00072 0.00194 0.00268 1.96826 A23 1.98763 0.00040 -0.00015 0.00522 0.00508 1.99271 A24 1.87205 0.00005 0.00082 -0.00890 -0.00808 1.86397 A25 2.22952 -0.00060 -0.00025 -0.00930 -0.00964 2.21988 A26 1.92271 0.00189 0.00114 0.01678 0.01783 1.94054 A27 2.12789 -0.00121 -0.00070 -0.00508 -0.00587 2.12202 A28 2.23089 0.00026 -0.00034 -0.00163 -0.01062 2.22028 A29 1.91315 0.00108 0.00203 0.02360 0.01694 1.93008 A30 2.13111 -0.00101 -0.00131 0.00663 -0.00345 2.12766 A31 2.03351 -0.00025 -0.00200 0.01121 0.00920 2.04271 A32 2.04341 0.00041 0.00011 0.00109 0.00120 2.04461 A33 1.78711 0.00039 0.00156 -0.00213 -0.00057 1.78654 A34 1.90765 0.00002 -0.00099 0.00984 0.00883 1.91648 A35 1.91577 -0.00028 -0.00050 0.00372 0.00320 1.91897 A36 1.95756 -0.00010 0.00007 -0.00476 -0.00470 1.95286 A37 1.95854 -0.00008 0.00007 -0.00533 -0.00526 1.95328 A38 1.93155 0.00006 -0.00017 -0.00066 -0.00084 1.93070 A39 1.90256 0.00027 -0.00027 0.00531 0.00503 1.90759 A40 1.91765 0.00002 -0.00043 0.00506 0.00463 1.92228 A41 1.78060 0.00080 0.00209 -0.00419 -0.00209 1.77850 A42 1.93632 -0.00020 -0.00048 0.00026 -0.00024 1.93608 A43 1.96217 -0.00055 -0.00032 -0.00477 -0.00509 1.95708 A44 1.95778 -0.00023 -0.00043 -0.00142 -0.00185 1.95593 D1 0.02958 0.00005 -0.00022 -0.00928 -0.00950 0.02007 D2 -2.02986 0.00014 0.00012 -0.00483 -0.00471 -2.03457 D3 2.07267 0.00006 0.00028 -0.01034 -0.01006 2.06261 D4 2.01882 -0.00015 0.00077 -0.02015 -0.01940 1.99942 D5 -0.04062 -0.00006 0.00111 -0.01570 -0.01461 -0.05522 D6 -2.22128 -0.00014 0.00127 -0.02121 -0.01996 -2.24123 D7 -2.08631 -0.00010 0.00165 -0.02997 -0.02831 -2.11463 D8 2.13743 -0.00002 0.00199 -0.02552 -0.02352 2.11392 D9 -0.04322 -0.00010 0.00215 -0.03103 -0.02887 -0.07209 D10 -0.02940 -0.00005 0.00022 0.00929 0.00948 -0.01991 D11 1.96568 0.00015 0.00085 0.01171 0.01255 1.97823 D12 -2.09226 -0.00018 0.00089 0.00438 0.00525 -2.08701 D13 -2.03982 0.00005 -0.00038 0.01355 0.01315 -2.02667 D14 -0.04474 0.00024 0.00025 0.01597 0.01622 -0.02852 D15 2.18051 -0.00008 0.00029 0.00863 0.00892 2.18942 D16 2.06200 -0.00010 -0.00012 0.00440 0.00430 2.06629 D17 -2.22611 0.00009 0.00052 0.00683 0.00737 -2.21875 D18 -0.00087 -0.00024 0.00056 -0.00051 0.00006 -0.00080 D19 -2.56677 -0.00008 -0.00685 0.06562 0.05874 -2.50803 D20 0.49104 0.00100 0.00287 0.09817 0.10098 0.59202 D21 1.89040 -0.00026 -0.00602 0.05931 0.05338 1.94378 D22 -1.33497 0.00082 0.00370 0.09187 0.09561 -1.23936 D23 -0.33341 -0.00019 -0.00603 0.05577 0.04974 -0.28368 D24 2.72440 0.00089 0.00369 0.08833 0.09197 2.81637 D25 -0.02967 -0.00005 0.00022 0.00929 0.00951 -0.02016 D26 -2.08144 -0.00002 -0.00023 0.01516 0.01493 -2.06651 D27 2.00659 -0.00005 -0.00050 0.01682 0.01634 2.02294 D28 2.01273 -0.00001 -0.00022 0.01094 0.01071 2.02344 D29 -0.03904 0.00002 -0.00067 0.01681 0.01612 -0.02292 D30 -2.23419 -0.00002 -0.00094 0.01847 0.01754 -2.21665 D31 -2.07299 0.00000 0.00060 0.00449 0.00510 -2.06789 D32 2.15842 0.00003 0.00015 0.01037 0.01052 2.16894 D33 -0.03672 0.00000 -0.00011 0.01202 0.01193 -0.02479 D34 0.02958 0.00005 -0.00023 -0.00927 -0.00950 0.02008 D35 -1.94302 -0.00016 0.00001 -0.01566 -0.01564 -1.95867 D36 2.20363 -0.00071 -0.00156 -0.00930 -0.01086 2.19277 D37 2.10312 0.00001 0.00014 -0.02226 -0.02211 2.08101 D38 0.13052 -0.00020 0.00038 -0.02864 -0.02825 0.10226 D39 -2.00601 -0.00075 -0.00119 -0.02229 -0.02347 -2.02948 D40 -2.00858 0.00006 0.00052 -0.02222 -0.02171 -2.03029 D41 2.30200 -0.00015 0.00075 -0.02860 -0.02785 2.27415 D42 0.16547 -0.00070 -0.00081 -0.02225 -0.02307 0.14240 D43 2.49972 -0.00188 0.00739 -0.25790 -0.25014 2.24958 D44 -0.77698 0.00086 0.01130 -0.01754 -0.00665 -0.78363 D45 0.65936 -0.00150 0.00847 -0.25908 -0.25022 0.40914 D46 -2.61734 0.00124 0.01238 -0.01873 -0.00673 -2.62406 D47 -1.52776 -0.00210 0.00700 -0.25843 -0.25103 -1.77879 D48 1.47872 0.00065 0.01092 -0.01808 -0.00754 1.47119 D49 3.12849 -0.00020 -0.00016 0.00223 0.00200 3.13048 D50 -0.09115 0.00083 0.00888 0.03223 0.04119 -0.04996 D51 -3.11306 -0.00109 -0.00105 -0.08063 -0.08204 3.08809 D52 -0.09741 0.00157 0.00265 0.14255 0.14556 0.04815 D53 3.10515 -0.00006 0.00003 -0.00296 -0.00293 3.10222 D54 -1.09956 0.00003 0.00047 -0.00515 -0.00469 -1.10425 D55 1.02189 -0.00005 -0.00066 0.00265 0.00201 1.02390 D56 -1.18328 -0.00002 0.00047 -0.00440 -0.00394 -1.18722 D57 0.94201 -0.00008 -0.00056 0.00250 0.00196 0.94397 D58 3.02176 0.00009 -0.00012 0.00089 0.00077 3.02253 Item Value Threshold Converged? Maximum Force 0.004432 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.266022 0.001800 NO RMS Displacement 0.072274 0.001200 NO Predicted change in Energy=-1.519128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184615 -0.494008 0.074270 2 6 0 1.735120 -0.429063 -0.036821 3 6 0 1.685378 1.112025 0.014361 4 6 0 0.133086 1.066647 0.094745 5 1 0 -0.305040 -0.908128 -0.835597 6 1 0 2.136934 -0.847570 -0.966896 7 1 0 2.273319 -0.891260 0.803322 8 1 0 2.076385 1.622025 -0.871948 9 1 0 2.171347 1.559857 0.894907 10 1 0 -0.358083 1.472109 -0.819264 11 6 0 -0.360659 -1.264188 1.264146 12 6 0 -0.448289 1.816492 1.272527 13 8 0 -1.351677 -1.960231 1.294030 14 8 0 0.065597 2.723813 1.889452 15 8 0 0.464569 -1.126132 2.372003 16 8 0 -1.633070 1.241874 1.675256 17 6 0 0.052237 -1.804337 3.593525 18 1 0 0.874686 -1.574527 4.278164 19 1 0 -0.899728 -1.390330 3.944900 20 1 0 -0.039087 -2.880607 3.410863 21 6 0 -2.282222 1.810593 2.845608 22 1 0 -1.673595 1.605911 3.732096 23 1 0 -2.426850 2.888305 2.710423 24 1 0 -3.233038 1.266748 2.863196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555835 0.000000 3 C 2.198913 1.542740 0.000000 4 C 1.561639 2.195670 1.555034 0.000000 5 H 1.113156 2.242721 2.960609 2.226482 0.000000 6 H 2.240666 1.096195 2.237583 2.967611 2.446251 7 H 2.247668 1.099603 2.231879 2.985980 3.055205 8 H 2.991942 2.240728 1.094774 2.240390 3.474792 9 H 2.973030 2.239244 1.100946 2.244554 3.901036 10 H 2.226778 2.933968 2.236141 1.114028 2.380884 11 C 1.518653 2.604273 3.375592 2.654068 2.130444 12 C 2.678581 3.394729 2.575227 1.512428 3.447936 13 O 2.449044 3.693772 4.505554 3.578379 2.595704 14 O 3.696406 4.054437 2.955930 2.443712 4.555684 15 O 2.399485 2.811163 3.472491 3.178689 3.305831 16 O 2.980004 4.131337 3.713157 2.376559 3.562381 17 C 3.757610 4.231180 4.897216 4.526648 4.532985 18 H 4.395048 4.546596 5.104390 5.002676 5.290217 19 H 4.118370 4.870376 5.328574 4.682643 4.841418 20 H 4.108375 4.587418 5.518253 5.158207 4.689757 21 C 4.367698 5.428028 4.924003 3.735561 4.985174 22 H 4.608936 5.474047 5.034698 4.096978 5.390468 23 H 5.020865 5.989513 5.228226 4.088213 5.611527 24 H 4.749602 5.997371 5.686002 4.362930 5.194643 6 7 8 9 10 6 H 0.000000 7 H 1.776002 0.000000 8 H 2.472161 3.026865 0.000000 9 H 3.043551 2.454946 1.770497 0.000000 10 H 3.409959 3.891346 2.439649 3.056812 0.000000 11 C 3.374773 2.699866 4.339620 3.810856 3.439175 12 C 4.335392 3.867716 3.318218 2.659126 2.121868 13 O 4.303512 3.811049 5.410696 4.996200 4.151409 14 O 5.020352 4.372924 3.589225 2.603478 3.013869 15 O 3.744683 2.405722 4.546815 3.508481 4.196641 16 O 5.055659 4.535461 4.515841 3.896621 2.810913 17 C 5.104782 3.681324 5.981435 4.805306 5.511457 18 H 5.443565 3.807566 6.179456 4.790837 6.065104 19 H 5.800143 4.492974 6.413545 5.238088 5.584281 20 H 5.294627 4.012978 6.564402 5.561814 6.077982 21 C 6.413264 5.676610 5.731774 4.868509 4.153091 22 H 6.528417 5.512868 5.937999 4.778634 4.739551 23 H 6.950364 6.325641 5.892026 5.119013 4.329445 24 H 6.926510 6.262591 6.501345 5.759119 4.676328 11 12 13 14 15 11 C 0.000000 12 C 3.081938 0.000000 13 O 1.211398 3.883325 0.000000 14 O 4.059169 1.211572 4.929854 0.000000 15 O 1.388311 3.271268 2.270792 3.900527 0.000000 16 O 2.840492 1.376984 3.236973 2.264397 3.239290 17 C 2.426571 4.329891 2.698694 4.838200 1.456741 18 H 3.272108 4.720501 3.743062 4.983603 2.000676 19 H 2.737326 4.198700 2.748846 4.699244 2.098837 20 H 2.706402 5.177129 2.655365 5.808199 2.100258 21 C 3.955718 2.416180 4.182395 2.694524 4.048891 22 H 4.006501 2.755938 4.331878 2.769446 3.726346 23 H 4.858401 2.670399 5.164346 2.629324 4.958884 24 H 4.148875 3.253809 4.051567 3.735265 4.431641 16 17 18 19 20 16 O 0.000000 17 C 3.974848 0.000000 18 H 4.582149 1.094516 0.000000 19 H 3.552122 1.095950 1.814811 0.000000 20 H 4.748470 1.095474 1.814673 1.801895 0.000000 21 C 1.454153 4.367700 4.845340 3.655905 5.230538 22 H 2.089199 3.824590 4.111826 3.101873 4.785776 23 H 2.100569 5.380207 5.768433 4.707733 6.282704 24 H 1.992916 4.556092 5.191182 3.697902 5.263252 21 22 23 24 21 C 0.000000 22 H 1.094615 0.000000 23 H 1.095744 1.804367 0.000000 24 H 1.095504 1.817108 1.817340 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762785 -1.094941 0.827918 2 6 0 1.111213 -2.212587 -0.196821 3 6 0 -0.387084 -2.411915 -0.505724 4 6 0 -0.755149 -1.318911 0.537349 5 1 0 1.022932 -1.362482 1.876660 6 1 0 1.612341 -3.083571 0.241242 7 1 0 1.708038 -1.874729 -1.056343 8 1 0 -0.783461 -3.406233 -0.276060 9 1 0 -0.680995 -2.169223 -1.538583 10 1 0 -1.285506 -1.731828 1.425764 11 6 0 1.371939 0.268346 0.550996 12 6 0 -1.620982 -0.206447 -0.010549 13 8 0 1.779792 1.067187 1.365241 14 8 0 -2.352992 -0.254898 -0.974770 15 8 0 1.469045 0.506717 -0.813246 16 8 0 -1.378032 0.971270 0.660302 17 6 0 2.025182 1.789097 -1.223500 18 1 0 2.028957 1.704518 -2.314737 19 1 0 1.376497 2.602483 -0.878946 20 1 0 3.036622 1.904484 -0.818855 21 6 0 -2.087351 2.154811 0.201325 22 1 0 -1.719592 2.434865 -0.790897 23 1 0 -3.166008 1.963320 0.179292 24 1 0 -1.815648 2.891477 0.965280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0515183 0.9201528 0.6351973 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.0454346320 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.012054 -0.010324 0.002913 Ang= -1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.267441134944 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9935 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 0.000829175 -0.000598648 0.006286742 2 6 -0.002046932 0.000442957 0.000441452 3 6 -0.002071810 -0.000490041 0.000442925 4 6 -0.003339988 0.003094946 -0.001293974 5 1 -0.000304971 0.000196589 0.000496396 6 1 -0.000406014 -0.000139444 0.000297429 7 1 -0.000706946 -0.000044650 0.000254323 8 1 -0.000100091 0.000323515 -0.000327557 9 1 -0.000644264 -0.000235749 0.000144394 10 1 -0.000177619 -0.001358569 -0.000572037 11 6 -0.001096004 0.001028940 0.003232158 12 6 0.012503708 -0.010107905 0.012869531 13 8 0.007899161 0.004519082 -0.000054816 14 8 -0.006385058 -0.000713959 -0.006342814 15 8 -0.004846263 -0.001230051 -0.005256521 16 8 0.000194167 0.003978196 -0.004703276 17 6 -0.000761347 0.000396862 -0.002875305 18 1 0.000234903 0.000272895 -0.000115763 19 1 0.000949374 0.000018164 -0.001273066 20 1 -0.000015123 0.000824327 -0.000554981 21 6 0.000169856 0.000522930 -0.000921159 22 1 0.000194888 0.000109765 -0.000660795 23 1 0.000351591 -0.000805186 0.000046327 24 1 -0.000424391 -0.000004966 0.000440386 ------------------------------------------------------------------- Cartesian Forces: Max 0.012869531 RMS 0.003299109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010650453 RMS 0.002184419 Search for a local minimum. Step number 8 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 8.19D-04 DEPred=-1.52D-03 R=-5.39D-01 Trust test=-5.39D-01 RLast= 5.18D-01 DXMaxT set to 5.34D-01 ITU= -1 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 -0.63411. Iteration 1 RMS(Cart)= 0.04574739 RMS(Int)= 0.00178673 Iteration 2 RMS(Cart)= 0.00258609 RMS(Int)= 0.00031193 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00031192 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94010 -0.00304 -0.00426 0.00000 -0.00425 2.93585 R2 2.95107 -0.00516 -0.00565 0.00000 -0.00565 2.94542 R3 2.10356 -0.00034 0.00156 0.00000 0.00156 2.10511 R4 2.86984 -0.00921 -0.01402 0.00000 -0.01402 2.85581 R5 2.91536 -0.00055 -0.00026 0.00000 -0.00027 2.91509 R6 2.07151 -0.00035 -0.00166 0.00000 -0.00166 2.06985 R7 2.07795 -0.00013 0.00121 0.00000 0.00121 2.07915 R8 2.93859 -0.00300 -0.00388 0.00000 -0.00389 2.93470 R9 2.06882 0.00038 0.00087 0.00000 0.00087 2.06969 R10 2.08049 -0.00026 -0.00157 0.00000 -0.00157 2.07892 R11 2.10521 0.00005 0.00431 0.00000 0.00431 2.10952 R12 2.85807 -0.00545 -0.01587 0.00000 -0.01587 2.84220 R13 2.28921 -0.00906 -0.00606 0.00000 -0.00606 2.28315 R14 2.62353 -0.01065 -0.01326 0.00000 -0.01326 2.61027 R15 2.28954 -0.00647 -0.00568 0.00000 -0.00568 2.28386 R16 2.60212 -0.00370 -0.00540 0.00000 -0.00540 2.59672 R17 2.75284 -0.00486 -0.00202 0.00000 -0.00202 2.75082 R18 2.74795 -0.00108 -0.00012 0.00000 -0.00012 2.74783 R19 2.06834 0.00016 -0.00020 0.00000 -0.00020 2.06814 R20 2.07104 -0.00123 -0.00216 0.00000 -0.00216 2.06889 R21 2.07015 -0.00072 -0.00064 0.00000 -0.00064 2.06951 R22 2.06852 -0.00045 -0.00141 0.00000 -0.00141 2.06712 R23 2.07066 -0.00084 -0.00108 0.00000 -0.00108 2.06957 R24 2.07020 0.00038 -0.00006 0.00000 -0.00006 2.07015 A1 1.56290 0.00060 0.00035 0.00000 0.00035 1.56325 A2 1.97745 0.00020 0.00111 0.00000 0.00112 1.97857 A3 2.02076 -0.00037 0.00567 0.00000 0.00567 2.02643 A4 1.94764 0.00013 0.00535 0.00000 0.00536 1.95300 A5 2.07683 -0.00103 -0.01198 0.00000 -0.01199 2.06483 A6 1.86901 0.00045 -0.00015 0.00000 -0.00014 1.86887 A7 1.57799 -0.00058 -0.00037 0.00000 -0.00037 1.57763 A8 1.99319 0.00012 -0.00118 0.00000 -0.00118 1.99201 A9 1.99948 -0.00024 -0.00254 0.00000 -0.00254 1.99693 A10 2.00572 0.00065 0.00314 0.00000 0.00313 2.00885 A11 1.99359 -0.00004 0.00103 0.00000 0.00103 1.99462 A12 1.88428 0.00004 -0.00012 0.00000 -0.00011 1.88417 A13 1.57555 -0.00097 -0.00160 0.00000 -0.00159 1.57396 A14 2.01194 0.00088 0.00736 0.00000 0.00736 2.01930 A15 2.00274 -0.00019 -0.00578 0.00000 -0.00578 1.99696 A16 1.99541 0.00028 0.00215 0.00000 0.00215 1.99756 A17 1.99452 -0.00005 -0.00192 0.00000 -0.00191 1.99261 A18 1.87587 -0.00002 -0.00032 0.00000 -0.00033 1.87554 A19 1.56634 0.00096 0.00132 0.00000 0.00132 1.56767 A20 1.94714 -0.00020 -0.00382 0.00000 -0.00382 1.94332 A21 2.11574 -0.00198 0.00099 0.00000 0.00099 2.11673 A22 1.96826 -0.00006 -0.00170 0.00000 -0.00170 1.96656 A23 1.99271 -0.00050 -0.00322 0.00000 -0.00322 1.98949 A24 1.86397 0.00158 0.00512 0.00000 0.00513 1.86909 A25 2.21988 0.00133 0.00611 0.00000 0.00618 2.22605 A26 1.94054 -0.00180 -0.01131 0.00000 -0.01124 1.92929 A27 2.12202 0.00045 0.00372 0.00000 0.00378 2.12580 A28 2.22028 0.00286 0.00673 0.00000 0.00875 2.22903 A29 1.93008 -0.00242 -0.01074 0.00000 -0.00872 1.92136 A30 2.12766 0.00018 0.00219 0.00000 0.00420 2.13187 A31 2.04271 -0.00505 -0.00583 0.00000 -0.00583 2.03688 A32 2.04461 -0.00181 -0.00076 0.00000 -0.00076 2.04385 A33 1.78654 -0.00002 0.00036 0.00000 0.00037 1.78690 A34 1.91648 -0.00145 -0.00560 0.00000 -0.00560 1.91088 A35 1.91897 -0.00072 -0.00203 0.00000 -0.00203 1.91694 A36 1.95286 0.00070 0.00298 0.00000 0.00298 1.95585 A37 1.95328 0.00073 0.00333 0.00000 0.00334 1.95662 A38 1.93070 0.00061 0.00054 0.00000 0.00054 1.93124 A39 1.90759 -0.00090 -0.00319 0.00000 -0.00319 1.90440 A40 1.92228 -0.00029 -0.00294 0.00000 -0.00293 1.91935 A41 1.77850 0.00106 0.00133 0.00000 0.00133 1.77983 A42 1.93608 0.00000 0.00015 0.00000 0.00015 1.93624 A43 1.95708 0.00010 0.00322 0.00000 0.00322 1.96031 A44 1.95593 0.00007 0.00117 0.00000 0.00117 1.95711 D1 0.02007 -0.00001 0.00603 0.00000 0.00603 0.02610 D2 -2.03457 -0.00047 0.00298 0.00000 0.00298 -2.03159 D3 2.06261 -0.00042 0.00638 0.00000 0.00638 2.06899 D4 1.99942 0.00044 0.01230 0.00000 0.01231 2.01172 D5 -0.05522 -0.00002 0.00926 0.00000 0.00926 -0.04596 D6 -2.24123 0.00004 0.01266 0.00000 0.01266 -2.22857 D7 -2.11463 0.00094 0.01795 0.00000 0.01795 -2.09668 D8 2.11392 0.00048 0.01491 0.00000 0.01491 2.12882 D9 -0.07209 0.00054 0.01831 0.00000 0.01831 -0.05379 D10 -0.01991 -0.00001 -0.00601 0.00000 -0.00601 -0.02592 D11 1.97823 0.00031 -0.00796 0.00000 -0.00796 1.97027 D12 -2.08701 0.00058 -0.00333 0.00000 -0.00333 -2.09034 D13 -2.02667 -0.00051 -0.00834 0.00000 -0.00833 -2.03500 D14 -0.02852 -0.00020 -0.01028 0.00000 -0.01028 -0.03880 D15 2.18942 0.00008 -0.00565 0.00000 -0.00565 2.18377 D16 2.06629 -0.00038 -0.00272 0.00000 -0.00273 2.06357 D17 -2.21875 -0.00006 -0.00467 0.00000 -0.00468 -2.22342 D18 -0.00080 0.00021 -0.00004 0.00000 -0.00004 -0.00085 D19 -2.50803 0.00024 -0.03725 0.00000 -0.03724 -2.54527 D20 0.59202 -0.00037 -0.06403 0.00000 -0.06402 0.52800 D21 1.94378 0.00038 -0.03385 0.00000 -0.03387 1.90991 D22 -1.23936 -0.00023 -0.06063 0.00000 -0.06064 -1.30000 D23 -0.28368 0.00062 -0.03154 0.00000 -0.03154 -0.31521 D24 2.81637 0.00001 -0.05832 0.00000 -0.05831 2.75806 D25 -0.02016 0.00002 -0.00603 0.00000 -0.00604 -0.02619 D26 -2.06651 0.00000 -0.00947 0.00000 -0.00946 -2.07598 D27 2.02294 -0.00058 -0.01036 0.00000 -0.01037 2.01257 D28 2.02344 0.00002 -0.00679 0.00000 -0.00679 2.01665 D29 -0.02292 0.00000 -0.01022 0.00000 -0.01022 -0.03314 D30 -2.21665 -0.00059 -0.01112 0.00000 -0.01112 -2.22777 D31 -2.06789 0.00061 -0.00324 0.00000 -0.00324 -2.07113 D32 2.16894 0.00058 -0.00667 0.00000 -0.00667 2.16227 D33 -0.02479 0.00000 -0.00757 0.00000 -0.00757 -0.03236 D34 0.02008 -0.00001 0.00602 0.00000 0.00602 0.02611 D35 -1.95867 -0.00021 0.00992 0.00000 0.00992 -1.94875 D36 2.19277 -0.00190 0.00689 0.00000 0.00689 2.19966 D37 2.08101 0.00055 0.01402 0.00000 0.01402 2.09503 D38 0.10226 0.00034 0.01792 0.00000 0.01791 0.12018 D39 -2.02948 -0.00134 0.01488 0.00000 0.01488 -2.01460 D40 -2.03029 0.00072 0.01377 0.00000 0.01377 -2.01652 D41 2.27415 0.00051 0.01766 0.00000 0.01766 2.29181 D42 0.14240 -0.00117 0.01463 0.00000 0.01463 0.15703 D43 2.24958 0.00286 0.15862 0.00000 0.15860 2.40818 D44 -0.78363 -0.00353 0.00422 0.00000 0.00424 -0.77939 D45 0.40914 0.00321 0.15867 0.00000 0.15865 0.56779 D46 -2.62406 -0.00318 0.00426 0.00000 0.00428 -2.61978 D47 -1.77879 0.00243 0.15918 0.00000 0.15916 -1.61963 D48 1.47119 -0.00396 0.00478 0.00000 0.00480 1.47598 D49 3.13048 0.00036 -0.00127 0.00000 -0.00125 3.12923 D50 -0.04996 -0.00019 -0.02612 0.00000 -0.02613 -0.07609 D51 3.08809 0.00330 0.05202 0.00000 0.05217 3.14025 D52 0.04815 -0.00290 -0.09230 0.00000 -0.09245 -0.04430 D53 3.10222 0.00014 0.00186 0.00000 0.00186 3.10408 D54 -1.10425 0.00029 0.00297 0.00000 0.00298 -1.10127 D55 1.02390 -0.00036 -0.00127 0.00000 -0.00128 1.02262 D56 -1.18722 0.00046 0.00250 0.00000 0.00250 -1.18472 D57 0.94397 -0.00032 -0.00124 0.00000 -0.00124 0.94273 D58 3.02253 0.00019 -0.00049 0.00000 -0.00049 3.02204 Item Value Threshold Converged? Maximum Force 0.010650 0.000450 NO RMS Force 0.002184 0.000300 NO Maximum Displacement 0.168122 0.001800 NO RMS Displacement 0.045880 0.001200 NO Predicted change in Energy=-3.967852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179003 -0.493176 0.090585 2 6 0 1.727055 -0.436585 -0.027572 3 6 0 1.686545 1.103957 0.040985 4 6 0 0.136039 1.064617 0.119233 5 1 0 -0.318496 -0.905920 -0.816656 6 1 0 2.120235 -0.849866 -0.962627 7 1 0 2.264509 -0.912630 0.806128 8 1 0 2.083105 1.628901 -0.834633 9 1 0 2.171688 1.532502 0.930501 10 1 0 -0.351663 1.474549 -0.797418 11 6 0 -0.370042 -1.247179 1.279639 12 6 0 -0.435980 1.808569 1.294575 13 8 0 -1.381501 -1.906030 1.330518 14 8 0 0.002111 2.802320 1.824828 15 8 0 0.501532 -1.167934 2.348306 16 8 0 -1.617249 1.228856 1.690495 17 6 0 0.094990 -1.837820 3.575074 18 1 0 0.952167 -1.663493 4.232791 19 1 0 -0.819094 -1.373473 3.959046 20 1 0 -0.065397 -2.903592 3.380829 21 6 0 -2.303172 1.829740 2.823116 22 1 0 -1.708730 1.670481 3.727455 23 1 0 -2.460424 2.898194 2.641245 24 1 0 -3.245293 1.271031 2.840823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553586 0.000000 3 C 2.196811 1.542599 0.000000 4 C 1.558649 2.192371 1.552977 0.000000 5 H 1.113979 2.242144 2.965694 2.228342 0.000000 6 H 2.237155 1.095317 2.238917 2.961874 2.443739 7 H 2.244387 1.100241 2.232960 2.985249 3.050473 8 H 2.997473 2.245963 1.095232 2.240389 3.491894 9 H 2.963043 2.234481 1.100115 2.240745 3.898650 10 H 2.223083 2.926801 2.234849 1.116309 2.380777 11 C 1.511232 2.600708 3.360306 2.635728 2.124516 12 C 2.669425 3.386371 2.563801 1.504027 3.440864 13 O 2.443105 3.696864 4.487296 3.548927 2.596258 14 O 3.728161 4.110635 2.983931 2.438565 4.564128 15 O 2.378367 2.771566 3.448112 3.175947 3.279952 16 O 2.958316 4.112155 3.694799 2.360055 3.539751 17 C 3.735879 4.195969 4.865890 4.513165 4.508514 18 H 4.373248 4.500717 5.076350 5.003000 5.261694 19 H 4.090979 4.822215 5.269449 4.647658 4.824576 20 H 4.086018 4.573425 5.503119 5.140552 4.655495 21 C 4.361635 5.431886 4.917810 3.721041 4.966962 22 H 4.633765 5.508592 5.043700 4.097501 5.405510 23 H 4.997383 5.981498 5.213251 4.057606 5.569221 24 H 4.733080 5.988981 5.673626 4.345465 5.165502 6 7 8 9 10 6 H 0.000000 7 H 1.775738 0.000000 8 H 2.482346 3.030574 0.000000 9 H 3.043396 2.450052 1.769983 0.000000 10 H 3.397128 3.887716 2.439940 3.058817 0.000000 11 C 3.374477 2.697590 4.331272 3.782713 3.423785 12 C 4.323941 3.864730 3.303271 2.647394 2.120169 13 O 4.316961 3.815130 5.402510 4.960713 4.125166 14 O 5.059132 4.467330 3.574938 2.668206 2.960457 15 O 3.699141 2.356179 4.522694 3.477348 4.195979 16 O 5.032785 4.520631 4.497658 3.876317 2.802104 17 C 5.066399 3.637286 5.951158 4.760831 5.503633 18 H 5.386905 3.745405 6.147981 4.754655 6.070444 19 H 5.756447 4.434171 6.357387 5.153790 5.563602 20 H 5.278295 4.002684 6.552074 5.539638 6.058698 21 C 6.409264 5.696713 5.714796 4.867721 4.128294 22 H 6.558201 5.567158 5.932318 4.785357 4.728055 23 H 6.929523 6.341531 5.859735 5.123302 4.277621 24 H 6.910378 6.266281 6.482969 5.749903 4.653097 11 12 13 14 15 11 C 0.000000 12 C 3.056496 0.000000 13 O 1.208190 3.833216 0.000000 14 O 4.102947 1.208566 4.932270 0.000000 15 O 1.381294 3.293758 2.264176 4.035637 0.000000 16 O 2.802692 1.374124 3.164281 2.261893 3.265969 17 C 2.415395 4.333446 2.687510 4.960130 1.455673 18 H 3.262310 4.755552 3.732026 5.161819 1.999983 19 H 2.719710 4.167921 2.740270 4.760935 2.093032 20 H 2.692863 5.166647 2.632686 5.914654 2.097623 21 C 3.948005 2.413150 4.127143 2.693849 4.132536 22 H 4.036909 2.749158 4.317849 2.797861 3.852780 23 H 4.838160 2.664428 5.095356 2.596114 5.039086 24 H 4.128650 3.251472 3.981013 3.731317 4.497757 16 17 18 19 20 16 O 0.000000 17 C 3.985963 0.000000 18 H 4.629347 1.094411 0.000000 19 H 3.543372 1.094807 1.815603 0.000000 20 H 4.726796 1.095137 1.816348 1.801016 0.000000 21 C 1.454091 4.446079 4.978664 3.708557 5.265274 22 H 2.086291 3.947759 4.295477 3.179739 4.872662 23 H 2.097989 5.461868 5.915047 4.762111 6.320115 24 H 1.993881 4.621857 5.307323 3.759024 5.275492 21 22 23 24 21 C 0.000000 22 H 1.093871 0.000000 23 H 1.095171 1.803379 0.000000 24 H 1.095474 1.818434 1.817557 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758528 -1.066539 0.846014 2 6 0 1.136065 -2.196835 -0.150743 3 6 0 -0.352737 -2.401709 -0.498748 4 6 0 -0.748183 -1.301697 0.523668 5 1 0 1.000140 -1.312722 1.905243 6 1 0 1.627330 -3.058334 0.314227 7 1 0 1.757471 -1.868042 -0.997075 8 1 0 -0.760029 -3.393982 -0.277298 9 1 0 -0.613273 -2.162932 -1.540554 10 1 0 -1.293575 -1.711478 1.407283 11 6 0 1.348160 0.295485 0.561324 12 6 0 -1.602935 -0.207807 -0.055040 13 8 0 1.697916 1.128601 1.363390 14 8 0 -2.425120 -0.299842 -0.936048 15 8 0 1.534154 0.468927 -0.796356 16 8 0 -1.370973 0.973134 0.608124 17 6 0 2.083614 1.747524 -1.223283 18 1 0 2.167468 1.616928 -2.306634 19 1 0 1.388177 2.550556 -0.958502 20 1 0 3.058344 1.909347 -0.751014 21 6 0 -2.121042 2.138491 0.167986 22 1 0 -1.786535 2.422260 -0.834079 23 1 0 -3.193628 1.917320 0.174535 24 1 0 -1.848522 2.883052 0.923912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0675725 0.9110323 0.6320358 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4094354042 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004381 -0.003956 0.000016 Ang= -0.68 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.007666 0.006376 -0.002899 Ang= 1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.268683791451 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9935 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 -0.000124320 0.000458921 0.001786534 2 6 -0.000687104 -0.000076603 0.000510751 3 6 -0.000432356 -0.000492125 0.000088995 4 6 0.000506819 0.000146866 -0.003096659 5 1 -0.000053801 0.000525916 0.000252023 6 1 -0.000064756 -0.000080331 -0.000107696 7 1 -0.000385591 0.000114558 0.000013167 8 1 -0.000096110 -0.000208257 -0.000234836 9 1 -0.000166848 0.000261059 0.000184654 10 1 -0.000308000 -0.000833537 0.000518545 11 6 0.001057577 -0.000770964 0.000413792 12 6 0.001913041 -0.000603005 0.002462933 13 8 0.002171503 0.001472468 0.000243566 14 8 -0.000907951 -0.001116370 -0.000087769 15 8 -0.002397791 -0.000134113 0.000202041 16 8 -0.000344557 0.000629965 -0.000292377 17 6 -0.000125016 0.000376728 -0.001807561 18 1 0.000108669 0.000027994 0.000117699 19 1 0.000384661 -0.000005052 -0.000470984 20 1 0.000065827 0.000445239 -0.000256314 21 6 0.000256185 0.000110027 -0.000920297 22 1 -0.000103406 0.000029711 -0.000127951 23 1 0.000119186 -0.000285782 0.000101321 24 1 -0.000385860 0.000006683 0.000506423 ------------------------------------------------------------------- Cartesian Forces: Max 0.003096659 RMS 0.000826997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002912028 RMS 0.000658693 Search for a local minimum. Step number 9 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 9 ITU= 0 -1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00230 0.00232 0.01083 0.01294 Eigenvalues --- 0.01295 0.01949 0.02146 0.02335 0.03129 Eigenvalues --- 0.03462 0.03775 0.03987 0.04303 0.04937 Eigenvalues --- 0.04961 0.05065 0.05770 0.05961 0.06195 Eigenvalues --- 0.06280 0.06530 0.08262 0.09111 0.10376 Eigenvalues --- 0.10471 0.11019 0.11062 0.11766 0.15666 Eigenvalues --- 0.15987 0.16000 0.16011 0.16031 0.16320 Eigenvalues --- 0.19171 0.19708 0.24670 0.24929 0.24989 Eigenvalues --- 0.25159 0.25671 0.25823 0.26807 0.28111 Eigenvalues --- 0.28837 0.30907 0.32273 0.32353 0.32580 Eigenvalues --- 0.32597 0.32603 0.32696 0.33760 0.36275 Eigenvalues --- 0.37219 0.37230 0.37231 0.37248 0.37474 Eigenvalues --- 0.40298 0.41270 0.47291 0.52026 0.79461 Eigenvalues --- 0.89499 RFO step: Lambda=-9.27391454D-04 EMin= 1.33224507D-03 Quartic linear search produced a step of -0.00077. Iteration 1 RMS(Cart)= 0.09528563 RMS(Int)= 0.00719096 Iteration 2 RMS(Cart)= 0.01158554 RMS(Int)= 0.00005451 Iteration 3 RMS(Cart)= 0.00014463 RMS(Int)= 0.00002479 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93585 -0.00110 0.00000 -0.00444 -0.00446 2.93139 R2 2.94542 -0.00205 0.00000 -0.00002 -0.00001 2.94541 R3 2.10511 -0.00038 0.00000 -0.00156 -0.00156 2.10356 R4 2.85581 -0.00239 -0.00001 -0.00358 -0.00358 2.85223 R5 2.91509 -0.00033 0.00000 -0.00144 -0.00146 2.91363 R6 2.06985 0.00010 0.00000 0.00084 0.00084 2.07069 R7 2.07915 -0.00023 0.00000 -0.00049 -0.00049 2.07867 R8 2.93470 -0.00077 0.00000 -0.00057 -0.00055 2.93415 R9 2.06969 0.00005 0.00000 -0.00100 -0.00100 2.06869 R10 2.07892 0.00018 0.00000 0.00241 0.00241 2.08132 R11 2.10952 -0.00060 0.00000 -0.00343 -0.00342 2.10610 R12 2.84220 0.00047 -0.00001 0.00493 0.00492 2.84712 R13 2.28315 -0.00261 0.00000 -0.00289 -0.00290 2.28025 R14 2.61027 -0.00291 -0.00001 -0.00228 -0.00229 2.60798 R15 2.28386 -0.00129 0.00000 -0.00125 -0.00125 2.28261 R16 2.59672 -0.00002 0.00000 0.00338 0.00338 2.60009 R17 2.75082 -0.00255 0.00000 -0.00456 -0.00456 2.74627 R18 2.74783 -0.00035 0.00000 -0.00142 -0.00142 2.74642 R19 2.06814 0.00016 0.00000 -0.00042 -0.00042 2.06772 R20 2.06889 -0.00049 0.00000 -0.00105 -0.00105 2.06784 R21 2.06951 -0.00040 0.00000 -0.00071 -0.00071 2.06879 R22 2.06712 -0.00017 0.00000 -0.00072 -0.00072 2.06640 R23 2.06957 -0.00031 0.00000 -0.00036 -0.00036 2.06922 R24 2.07015 0.00034 0.00000 0.00013 0.00013 2.07028 A1 1.56325 0.00034 0.00000 0.00179 0.00173 1.56499 A2 1.97857 0.00000 0.00000 0.00054 0.00054 1.97910 A3 2.02643 -0.00025 0.00000 0.00159 0.00162 2.02805 A4 1.95300 -0.00010 0.00000 0.00157 0.00159 1.95459 A5 2.06483 -0.00035 -0.00001 -0.00934 -0.00933 2.05550 A6 1.86887 0.00032 0.00000 0.00337 0.00335 1.87221 A7 1.57763 -0.00023 0.00000 0.00000 -0.00010 1.57753 A8 1.99201 0.00008 0.00000 -0.00128 -0.00126 1.99075 A9 1.99693 -0.00012 0.00000 -0.00075 -0.00072 1.99622 A10 2.00885 0.00019 0.00000 -0.00135 -0.00133 2.00752 A11 1.99462 -0.00001 0.00000 0.00141 0.00145 1.99607 A12 1.88417 0.00005 0.00000 0.00156 0.00154 1.88571 A13 1.57396 -0.00035 0.00000 0.00098 0.00091 1.57487 A14 2.01930 0.00030 0.00000 -0.00094 -0.00092 2.01838 A15 1.99696 -0.00008 0.00000 0.00083 0.00085 1.99781 A16 1.99756 0.00009 0.00000 0.00206 0.00209 1.99965 A17 1.99261 -0.00003 0.00000 -0.00466 -0.00465 1.98796 A18 1.87554 0.00003 0.00000 0.00139 0.00137 1.87692 A19 1.56767 0.00024 0.00000 -0.00180 -0.00192 1.56574 A20 1.94332 0.00007 0.00000 0.00205 0.00209 1.94541 A21 2.11673 -0.00116 0.00000 -0.01846 -0.01847 2.09826 A22 1.96656 0.00012 0.00000 0.01003 0.01003 1.97660 A23 1.98949 0.00005 0.00000 -0.00274 -0.00287 1.98661 A24 1.86909 0.00061 0.00000 0.01026 0.01023 1.87932 A25 2.22605 0.00014 0.00000 0.00264 0.00265 2.22870 A26 1.92929 0.00045 -0.00001 0.00028 0.00027 1.92956 A27 2.12580 -0.00057 0.00000 -0.00289 -0.00289 2.12291 A28 2.22903 0.00094 0.00000 0.00870 0.00868 2.23771 A29 1.92136 -0.00044 -0.00001 -0.00612 -0.00615 1.91521 A30 2.13187 -0.00054 0.00000 -0.00306 -0.00308 2.12879 A31 2.03688 -0.00204 0.00000 -0.00482 -0.00483 2.03205 A32 2.04385 -0.00050 0.00000 -0.00034 -0.00034 2.04351 A33 1.78690 0.00024 0.00000 0.00241 0.00241 1.78931 A34 1.91088 -0.00053 0.00000 -0.00162 -0.00162 1.90926 A35 1.91694 -0.00045 0.00000 -0.00158 -0.00158 1.91536 A36 1.95585 0.00020 0.00000 0.00085 0.00085 1.95669 A37 1.95662 0.00022 0.00000 -0.00016 -0.00016 1.95646 A38 1.93124 0.00027 0.00000 0.00011 0.00011 1.93135 A39 1.90440 -0.00015 0.00000 -0.00031 -0.00031 1.90408 A40 1.91935 -0.00009 0.00000 0.00050 0.00049 1.91984 A41 1.77983 0.00088 0.00000 0.00529 0.00529 1.78512 A42 1.93624 -0.00014 0.00000 -0.00135 -0.00135 1.93489 A43 1.96031 -0.00031 0.00000 -0.00241 -0.00241 1.95790 A44 1.95711 -0.00012 0.00000 -0.00115 -0.00115 1.95595 D1 0.02610 0.00003 0.00000 -0.01862 -0.01863 0.00747 D2 -2.03159 -0.00009 0.00000 -0.01679 -0.01678 -2.04837 D3 2.06899 -0.00013 0.00000 -0.01721 -0.01722 2.05177 D4 2.01172 0.00008 0.00001 -0.01595 -0.01596 1.99576 D5 -0.04596 -0.00004 0.00000 -0.01412 -0.01411 -0.06007 D6 -2.22857 -0.00008 0.00001 -0.01454 -0.01455 -2.24313 D7 -2.09668 0.00030 0.00001 -0.00935 -0.00935 -2.10602 D8 2.12882 0.00018 0.00001 -0.00752 -0.00750 2.12133 D9 -0.05379 0.00015 0.00001 -0.00794 -0.00794 -0.06172 D10 -0.02592 -0.00003 0.00000 0.01850 0.01851 -0.00742 D11 1.97027 0.00022 0.00000 0.02900 0.02897 1.99924 D12 -2.09034 0.00011 0.00000 0.02905 0.02901 -2.06132 D13 -2.03500 -0.00016 0.00000 0.01684 0.01687 -2.01813 D14 -0.03880 0.00008 0.00000 0.02734 0.02733 -0.01148 D15 2.18377 -0.00002 0.00000 0.02738 0.02737 2.21114 D16 2.06357 -0.00022 0.00000 0.01868 0.01870 2.08227 D17 -2.22342 0.00003 0.00000 0.02918 0.02916 -2.19426 D18 -0.00085 -0.00007 0.00000 0.02923 0.02921 0.02836 D19 -2.54527 0.00003 -0.00002 0.08967 0.08963 -2.45564 D20 0.52800 0.00049 -0.00003 0.09004 0.08999 0.61799 D21 1.90991 -0.00002 -0.00002 0.09229 0.09230 2.00222 D22 -1.30000 0.00044 -0.00003 0.09267 0.09266 -1.20734 D23 -0.31521 0.00011 -0.00001 0.09451 0.09450 -0.22071 D24 2.75806 0.00057 -0.00003 0.09489 0.09486 2.85292 D25 -0.02619 -0.00002 0.00000 0.01868 0.01870 -0.00750 D26 -2.07598 -0.00001 0.00000 0.01604 0.01605 -2.05993 D27 2.01257 -0.00025 0.00000 0.01414 0.01414 2.02671 D28 2.01665 0.00000 0.00000 0.01690 0.01689 2.03354 D29 -0.03314 0.00001 0.00000 0.01425 0.01425 -0.01889 D30 -2.22777 -0.00023 0.00000 0.01236 0.01234 -2.21544 D31 -2.07113 0.00023 0.00000 0.01919 0.01920 -2.05192 D32 2.16227 0.00024 0.00000 0.01654 0.01656 2.17883 D33 -0.03236 0.00000 0.00000 0.01465 0.01465 -0.01772 D34 0.02611 0.00002 0.00000 -0.01866 -0.01865 0.00746 D35 -1.94875 -0.00019 0.00000 -0.02186 -0.02184 -1.97059 D36 2.19966 -0.00115 0.00000 -0.04142 -0.04143 2.15823 D37 2.09503 0.00021 0.00001 -0.01869 -0.01868 2.07635 D38 0.12018 0.00000 0.00001 -0.02189 -0.02188 0.09829 D39 -2.01460 -0.00096 0.00001 -0.04146 -0.04146 -2.05607 D40 -2.01652 0.00029 0.00001 -0.01900 -0.01898 -2.03550 D41 2.29181 0.00008 0.00001 -0.02220 -0.02218 2.26964 D42 0.15703 -0.00088 0.00001 -0.04176 -0.04176 0.11528 D43 2.40818 -0.00011 0.00007 -0.19986 -0.19975 2.20843 D44 -0.77939 -0.00078 0.00000 -0.21194 -0.21193 -0.99132 D45 0.56779 0.00026 0.00007 -0.18377 -0.18369 0.38410 D46 -2.61978 -0.00041 0.00000 -0.19585 -0.19586 -2.81565 D47 -1.61963 -0.00040 0.00007 -0.20270 -0.20264 -1.82227 D48 1.47598 -0.00107 0.00000 -0.21478 -0.21481 1.26117 D49 3.12923 0.00000 0.00000 0.01769 0.01769 -3.13627 D50 -0.07609 0.00045 -0.00001 0.01828 0.01826 -0.05783 D51 3.14025 0.00052 0.00002 0.00711 0.00710 -3.13584 D52 -0.04430 -0.00006 -0.00004 -0.00380 -0.00380 -0.04810 D53 3.10408 0.00001 0.00000 -0.00184 -0.00184 3.10224 D54 -1.10127 0.00013 0.00000 -0.00032 -0.00032 -1.10159 D55 1.02262 -0.00017 0.00000 -0.00223 -0.00222 1.02039 D56 -1.18472 0.00016 0.00000 0.00218 0.00219 -1.18254 D57 0.94273 -0.00017 0.00000 0.00063 0.00063 0.94335 D58 3.02204 0.00012 0.00000 0.00235 0.00236 3.02440 Item Value Threshold Converged? Maximum Force 0.002912 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.390148 0.001800 NO RMS Displacement 0.098561 0.001200 NO Predicted change in Energy=-6.097966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185723 -0.510888 0.086116 2 6 0 1.728468 -0.438141 -0.058612 3 6 0 1.672738 1.101160 0.009813 4 6 0 0.126848 1.045571 0.143843 5 1 0 -0.324437 -0.914071 -0.817372 6 1 0 2.108479 -0.846702 -1.001671 7 1 0 2.284444 -0.909206 0.765371 8 1 0 2.033933 1.628299 -0.879028 9 1 0 2.181051 1.537597 0.883998 10 1 0 -0.406756 1.466530 -0.739427 11 6 0 -0.336465 -1.279020 1.275817 12 6 0 -0.402897 1.739403 1.371812 13 8 0 -1.291977 -2.014739 1.317454 14 8 0 0.128669 2.600544 2.031285 15 8 0 0.492753 -1.107123 2.365534 16 8 0 -1.679843 1.301728 1.638231 17 6 0 0.111012 -1.800200 3.584503 18 1 0 0.926775 -1.545258 4.267719 19 1 0 -0.853058 -1.417674 3.933254 20 1 0 0.053678 -2.876945 3.395213 21 6 0 -2.349297 1.877391 2.792633 22 1 0 -1.844650 1.542024 3.702898 23 1 0 -2.342558 2.970142 2.723081 24 1 0 -3.360695 1.465598 2.704803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551225 0.000000 3 C 2.194478 1.541829 0.000000 4 C 1.558642 2.192619 1.552685 0.000000 5 H 1.113154 2.239787 2.955351 2.228854 0.000000 6 H 2.234512 1.095760 2.237664 2.969809 2.440816 7 H 2.241579 1.099983 2.233076 2.977025 3.051452 8 H 2.987223 2.244229 1.094703 2.241162 3.468336 9 H 2.968878 2.235371 1.101389 2.238229 3.896512 10 H 2.223226 2.941167 2.240346 1.114498 2.383299 11 C 1.509336 2.598409 3.362279 2.626737 2.124800 12 C 2.657686 3.366085 2.563329 1.506632 3.440873 13 O 2.441590 3.674549 4.495363 3.571544 2.589418 14 O 3.669870 4.020029 2.952736 2.445482 4.546721 15 O 2.376028 2.801966 3.437776 3.115107 3.291801 16 O 3.029022 4.186049 3.732529 2.358590 3.574476 17 C 3.729158 4.212323 4.861614 4.465066 4.511247 18 H 4.370913 4.537132 5.068507 4.935447 5.274664 19 H 4.086783 4.853737 5.302599 4.624654 4.806402 20 H 4.070108 4.547702 5.468785 5.095380 4.662801 21 C 4.410832 5.488120 4.952109 3.720122 4.992440 22 H 4.627956 5.553124 5.119107 4.098798 5.364354 23 H 5.046123 5.993952 5.193988 4.056403 5.629807 24 H 4.831263 6.095922 5.721122 4.347171 5.223735 6 7 8 9 10 6 H 0.000000 7 H 1.776882 0.000000 8 H 2.479159 3.034096 0.000000 9 H 3.040706 2.451858 1.771477 0.000000 10 H 3.427276 3.892442 2.450024 3.055701 0.000000 11 C 3.369214 2.695642 4.326043 3.797991 3.406493 12 C 4.316060 3.821610 3.319151 2.637324 2.128804 13 O 4.278522 3.783886 5.399809 4.986873 4.139277 14 O 5.000198 4.309090 3.611816 2.580387 3.041302 15 O 3.743856 2.410363 4.514970 3.469847 4.132020 16 O 5.092762 4.622303 4.498375 3.940940 2.702068 17 C 5.092350 3.669494 5.947717 4.766411 5.443894 18 H 5.445262 3.809760 6.147054 4.746238 5.993387 19 H 5.783614 4.487532 6.385196 5.218947 5.509243 20 H 5.260863 3.970438 6.518264 5.506369 6.014401 21 C 6.456717 5.774641 5.723272 4.927718 4.051878 22 H 6.592891 5.629122 6.003740 4.914518 4.669850 23 H 6.946496 6.347529 5.824895 5.088954 4.242303 24 H 6.999754 6.424071 6.478605 5.833650 4.537453 11 12 13 14 15 11 C 0.000000 12 C 3.020679 0.000000 13 O 1.206657 3.858368 0.000000 14 O 3.979710 1.207904 4.881458 0.000000 15 O 1.380084 3.145216 2.259978 3.740465 0.000000 16 O 2.931938 1.375911 3.354443 2.261002 3.324411 17 C 2.408712 4.205817 2.674681 4.666835 1.453261 18 H 3.258548 4.576386 3.721201 4.777686 1.999662 19 H 2.710731 4.090325 2.718740 4.552729 2.089353 20 H 2.682800 5.060957 2.621310 5.645246 2.094110 21 C 4.039202 2.413762 4.294503 2.691267 4.143307 22 H 4.015424 2.748013 4.318143 2.794413 3.777563 23 H 4.916742 2.665132 5.284746 2.592710 4.979048 24 H 4.326765 3.255826 4.279846 3.730602 4.645758 16 17 18 19 20 16 O 0.000000 17 C 4.076407 0.000000 18 H 4.670545 1.094188 0.000000 19 H 3.653196 1.094251 1.815476 0.000000 20 H 4.853183 1.094759 1.815752 1.800315 0.000000 21 C 1.453341 4.494982 4.962163 3.794364 5.361073 22 H 2.085127 3.874158 4.187019 3.129877 4.819295 23 H 2.097545 5.433067 5.784746 4.789160 6.354694 24 H 1.997422 4.846861 5.467208 4.013800 5.567072 21 22 23 24 21 C 0.000000 22 H 1.093492 0.000000 23 H 1.094982 1.802075 0.000000 24 H 1.095543 1.816708 1.816752 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970952 -0.901146 0.847284 2 6 0 1.551004 -1.944927 -0.142849 3 6 0 0.128180 -2.440645 -0.470066 4 6 0 -0.467166 -1.409071 0.526051 5 1 0 1.253549 -1.092353 1.906855 6 1 0 2.204985 -2.689292 0.325040 7 1 0 2.087881 -1.509551 -0.998519 8 1 0 -0.078377 -3.486255 -0.220247 9 1 0 -0.181147 -2.281723 -1.515112 10 1 0 -0.941481 -1.881181 1.417254 11 6 0 1.288241 0.544790 0.552849 12 6 0 -1.479109 -0.479866 -0.092408 13 8 0 1.559639 1.416148 1.342215 14 8 0 -2.132956 -0.647207 -1.094162 15 8 0 1.318200 0.766740 -0.808942 16 8 0 -1.638517 0.630289 0.704633 17 6 0 1.620585 2.122254 -1.236858 18 1 0 1.626404 2.031050 -2.327223 19 1 0 0.835621 2.798202 -0.884278 20 1 0 2.596392 2.425145 -0.843725 21 6 0 -2.590163 1.634054 0.258511 22 1 0 -2.208666 2.110450 -0.648810 23 1 0 -3.565072 1.170473 0.075123 24 1 0 -2.616148 2.324614 1.108608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0561167 0.9130330 0.6403768 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5111074936 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994782 -0.006313 -0.001664 -0.101817 Ang= -11.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.269410145047 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9935 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 -0.001702683 0.001394694 0.002201680 2 6 0.000229762 -0.000725377 -0.000209987 3 6 -0.000339560 0.000335935 0.000843746 4 6 0.000068927 0.000508997 -0.002351439 5 1 -0.000248175 0.000339971 -0.000125269 6 1 0.000098776 -0.000182561 0.000037046 7 1 -0.000242585 0.000225035 0.000082259 8 1 -0.000161622 -0.000117976 -0.000352716 9 1 -0.000080600 0.000116301 0.000043579 10 1 -0.000159492 -0.000368936 0.000447433 11 6 0.003508786 -0.001087059 0.000070122 12 6 0.001546076 -0.000107010 0.001524362 13 8 -0.000831375 0.000471609 -0.000121245 14 8 -0.000600576 -0.000957178 -0.000244556 15 8 -0.001192554 0.000303791 -0.000408652 16 8 -0.000234203 -0.000318222 -0.001018840 17 6 -0.000288326 -0.000077972 -0.000436030 18 1 0.000266587 0.000171191 0.000244557 19 1 0.000042294 0.000017321 0.000030911 20 1 -0.000006086 0.000044205 -0.000037406 21 6 0.000286195 0.000308945 -0.000514218 22 1 0.000034858 -0.000044159 0.000139451 23 1 0.000098554 -0.000158408 -0.000011637 24 1 -0.000092978 -0.000093138 0.000166847 ------------------------------------------------------------------- Cartesian Forces: Max 0.003508786 RMS 0.000766525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001633024 RMS 0.000416454 Search for a local minimum. Step number 10 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -7.26D-04 DEPred=-6.10D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.61D-01 DXNew= 8.9880D-01 1.6830D+00 Trust test= 1.19D+00 RLast= 5.61D-01 DXMaxT set to 8.99D-01 ITU= 1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00231 0.00259 0.01088 0.01294 Eigenvalues --- 0.01295 0.01945 0.02204 0.02327 0.03143 Eigenvalues --- 0.03250 0.03706 0.04234 0.04482 0.04946 Eigenvalues --- 0.04948 0.04987 0.05623 0.05996 0.06190 Eigenvalues --- 0.06288 0.06503 0.08280 0.09102 0.10384 Eigenvalues --- 0.10466 0.11012 0.11036 0.11672 0.15663 Eigenvalues --- 0.15992 0.15999 0.16011 0.16034 0.16297 Eigenvalues --- 0.19218 0.19638 0.24429 0.24895 0.24985 Eigenvalues --- 0.25150 0.25658 0.25954 0.26968 0.28107 Eigenvalues --- 0.29560 0.30726 0.32148 0.32312 0.32581 Eigenvalues --- 0.32598 0.32631 0.32665 0.33243 0.36304 Eigenvalues --- 0.37217 0.37231 0.37232 0.37246 0.37433 Eigenvalues --- 0.40336 0.41413 0.46359 0.51197 0.78899 Eigenvalues --- 0.90847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-8.13160827D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.08417 -1.08417 Iteration 1 RMS(Cart)= 0.10486377 RMS(Int)= 0.04803886 Iteration 2 RMS(Cart)= 0.10986627 RMS(Int)= 0.00732340 Iteration 3 RMS(Cart)= 0.01426725 RMS(Int)= 0.00013151 Iteration 4 RMS(Cart)= 0.00022321 RMS(Int)= 0.00010831 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93139 0.00006 -0.00484 0.00119 -0.00372 2.92767 R2 2.94541 -0.00130 -0.00002 -0.00597 -0.00590 2.93950 R3 2.10356 0.00009 -0.00169 0.00125 -0.00044 2.10311 R4 2.85223 -0.00096 -0.00388 -0.00222 -0.00610 2.84613 R5 2.91363 0.00034 -0.00158 0.00275 0.00109 2.91472 R6 2.07069 0.00007 0.00091 0.00032 0.00123 2.07191 R7 2.07867 -0.00016 -0.00053 -0.00053 -0.00105 2.07761 R8 2.93415 -0.00061 -0.00060 -0.00284 -0.00336 2.93079 R9 2.06869 0.00018 -0.00108 0.00027 -0.00081 2.06788 R10 2.08132 0.00004 0.00261 0.00094 0.00355 2.08487 R11 2.10610 -0.00042 -0.00371 -0.00196 -0.00567 2.10043 R12 2.84712 -0.00096 0.00534 -0.00780 -0.00246 2.84466 R13 2.28025 0.00037 -0.00314 0.00283 -0.00031 2.27994 R14 2.60798 -0.00113 -0.00248 -0.00093 -0.00341 2.60457 R15 2.28261 -0.00108 -0.00136 -0.00270 -0.00406 2.27855 R16 2.60009 -0.00023 0.00366 0.00092 0.00459 2.60468 R17 2.74627 -0.00024 -0.00494 0.00262 -0.00233 2.74394 R18 2.74642 -0.00032 -0.00154 -0.00209 -0.00362 2.74279 R19 2.06772 0.00039 -0.00046 0.00169 0.00124 2.06895 R20 2.06784 -0.00002 -0.00114 0.00021 -0.00093 2.06691 R21 2.06879 -0.00004 -0.00077 0.00034 -0.00043 2.06837 R22 2.06640 0.00015 -0.00078 0.00039 -0.00039 2.06601 R23 2.06922 -0.00016 -0.00039 -0.00045 -0.00084 2.06838 R24 2.07028 0.00011 0.00014 0.00003 0.00017 2.07045 A1 1.56499 0.00009 0.00188 0.00034 0.00220 1.56719 A2 1.97910 0.00004 0.00058 0.00148 0.00201 1.98111 A3 2.02805 -0.00032 0.00176 -0.00387 -0.00208 2.02597 A4 1.95459 -0.00025 0.00172 -0.00405 -0.00232 1.95227 A5 2.05550 0.00025 -0.01012 0.00270 -0.00744 2.04806 A6 1.87221 0.00016 0.00363 0.00276 0.00638 1.87859 A7 1.57753 -0.00032 -0.00011 -0.00178 -0.00206 1.57546 A8 1.99075 0.00023 -0.00137 0.00388 0.00255 1.99330 A9 1.99622 -0.00009 -0.00078 -0.00348 -0.00422 1.99200 A10 2.00752 0.00019 -0.00144 0.00647 0.00506 2.01258 A11 1.99607 0.00000 0.00157 -0.00553 -0.00391 1.99216 A12 1.88571 -0.00003 0.00167 0.00023 0.00187 1.88758 A13 1.57487 -0.00024 0.00099 -0.00126 -0.00029 1.57459 A14 2.01838 0.00024 -0.00100 -0.00009 -0.00106 2.01732 A15 1.99781 -0.00011 0.00092 0.00117 0.00206 1.99987 A16 1.99965 -0.00009 0.00227 -0.00211 0.00017 1.99982 A17 1.98796 0.00011 -0.00504 -0.00009 -0.00513 1.98283 A18 1.87692 0.00005 0.00149 0.00181 0.00329 1.88021 A19 1.56574 0.00047 -0.00209 0.00256 0.00020 1.56594 A20 1.94541 0.00022 0.00227 0.00505 0.00733 1.95274 A21 2.09826 -0.00126 -0.02003 -0.02372 -0.04380 2.05445 A22 1.97660 0.00011 0.01088 0.00637 0.01714 1.99374 A23 1.98661 -0.00002 -0.00311 0.00174 -0.00208 1.98454 A24 1.87932 0.00046 0.01109 0.00770 0.01866 1.89798 A25 2.22870 -0.00061 0.00287 0.00005 0.00249 2.23119 A26 1.92956 0.00046 0.00029 -0.00300 -0.00313 1.92643 A27 2.12291 0.00021 -0.00313 0.00613 0.00257 2.12548 A28 2.23771 0.00116 0.00941 0.01613 0.02549 2.26320 A29 1.91521 -0.00163 -0.00667 -0.02250 -0.02922 1.88599 A30 2.12879 0.00046 -0.00334 0.00635 0.00297 2.13176 A31 2.03205 -0.00001 -0.00523 0.00667 0.00144 2.03349 A32 2.04351 -0.00096 -0.00037 -0.00605 -0.00642 2.03709 A33 1.78931 -0.00005 0.00261 -0.00259 0.00003 1.78934 A34 1.90926 0.00003 -0.00175 0.00145 -0.00030 1.90896 A35 1.91536 -0.00004 -0.00171 0.00146 -0.00025 1.91511 A36 1.95669 -0.00005 0.00092 -0.00079 0.00013 1.95682 A37 1.95646 0.00008 -0.00017 0.00033 0.00015 1.95661 A38 1.93135 0.00003 0.00011 0.00009 0.00020 1.93155 A39 1.90408 0.00000 -0.00034 -0.00007 -0.00041 1.90368 A40 1.91984 -0.00012 0.00054 -0.00131 -0.00078 1.91906 A41 1.78512 0.00022 0.00573 -0.00116 0.00457 1.78969 A42 1.93489 -0.00003 -0.00146 0.00061 -0.00085 1.93404 A43 1.95790 -0.00013 -0.00261 -0.00024 -0.00285 1.95505 A44 1.95595 0.00008 -0.00125 0.00193 0.00068 1.95663 D1 0.00747 0.00021 -0.02020 0.01010 -0.01012 -0.00265 D2 -2.04837 0.00010 -0.01819 0.00281 -0.01537 -2.06374 D3 2.05177 0.00003 -0.01867 0.00214 -0.01655 2.03522 D4 1.99576 -0.00002 -0.01731 0.00606 -0.01127 1.98449 D5 -0.06007 -0.00013 -0.01530 -0.00123 -0.01652 -0.07659 D6 -2.24313 -0.00020 -0.01578 -0.00190 -0.01769 -2.26082 D7 -2.10602 -0.00004 -0.01013 0.00793 -0.00222 -2.10824 D8 2.12133 -0.00015 -0.00813 0.00064 -0.00747 2.11386 D9 -0.06172 -0.00022 -0.00861 -0.00003 -0.00865 -0.07038 D10 -0.00742 -0.00021 0.02007 -0.01004 0.01006 0.00264 D11 1.99924 0.00015 0.03141 -0.00111 0.03021 2.02945 D12 -2.06132 -0.00012 0.03146 -0.00669 0.02463 -2.03669 D13 -2.01813 -0.00025 0.01829 -0.01107 0.00731 -2.01083 D14 -0.01148 0.00011 0.02963 -0.00213 0.02746 0.01598 D15 2.21114 -0.00016 0.02968 -0.00771 0.02188 2.23303 D16 2.08227 -0.00046 0.02027 -0.01357 0.00678 2.08905 D17 -2.19426 -0.00010 0.03161 -0.00464 0.02693 -2.16733 D18 0.02836 -0.00037 0.03166 -0.01022 0.02135 0.04971 D19 -2.45564 -0.00033 0.09717 -0.05566 0.04152 -2.41413 D20 0.61799 0.00061 0.09756 -0.00183 0.09575 0.71374 D21 2.00222 -0.00040 0.10007 -0.05524 0.04481 2.04703 D22 -1.20734 0.00054 0.10046 -0.00140 0.09905 -1.10829 D23 -0.22071 -0.00039 0.10246 -0.05427 0.04819 -0.17252 D24 2.85292 0.00055 0.10285 -0.00044 0.10242 2.95534 D25 -0.00750 -0.00021 0.02027 -0.01013 0.01016 0.00266 D26 -2.05993 -0.00004 0.01740 -0.00702 0.01039 -2.04954 D27 2.02671 -0.00023 0.01533 -0.01061 0.00472 2.03143 D28 2.03354 -0.00007 0.01831 -0.00511 0.01320 2.04674 D29 -0.01889 0.00010 0.01544 -0.00200 0.01343 -0.00546 D30 -2.21544 -0.00010 0.01337 -0.00559 0.00777 -2.20767 D31 -2.05192 0.00005 0.02082 -0.00398 0.01686 -2.03506 D32 2.17883 0.00022 0.01795 -0.00087 0.01709 2.19592 D33 -0.01772 0.00003 0.01588 -0.00446 0.01143 -0.00629 D34 0.00746 0.00021 -0.02022 0.01010 -0.01011 -0.00265 D35 -1.97059 -0.00026 -0.02368 0.00219 -0.02154 -1.99213 D36 2.15823 -0.00097 -0.04491 -0.01485 -0.05984 2.09839 D37 2.07635 0.00034 -0.02026 0.00881 -0.01141 2.06494 D38 0.09829 -0.00014 -0.02372 0.00090 -0.02284 0.07545 D39 -2.05607 -0.00084 -0.04495 -0.01614 -0.06114 -2.11721 D40 -2.03550 0.00043 -0.02058 0.00945 -0.01109 -2.04659 D41 2.26964 -0.00005 -0.02404 0.00154 -0.02252 2.24712 D42 0.11528 -0.00075 -0.04527 -0.01550 -0.06082 0.05446 D43 2.20843 -0.00011 -0.21657 -0.19232 -0.40864 1.79979 D44 -0.99132 -0.00029 -0.22976 -0.19264 -0.42225 -1.41356 D45 0.38410 0.00006 -0.19915 -0.18251 -0.38169 0.00241 D46 -2.81565 -0.00013 -0.21235 -0.18283 -0.39530 3.07224 D47 -1.82227 -0.00044 -0.21969 -0.19815 -0.41793 -2.24019 D48 1.26117 -0.00062 -0.23289 -0.19847 -0.43153 0.82964 D49 -3.13627 -0.00047 0.01917 -0.04328 -0.02411 3.12281 D50 -0.05783 0.00037 0.01980 0.00650 0.02629 -0.03153 D51 -3.13584 0.00013 0.00769 -0.01344 -0.00589 3.14146 D52 -0.04810 -0.00001 -0.00413 -0.01327 -0.01725 -0.06536 D53 3.10224 0.00005 -0.00199 0.00262 0.00063 3.10288 D54 -1.10159 -0.00003 -0.00034 0.00101 0.00066 -1.10093 D55 1.02039 0.00000 -0.00241 0.00297 0.00056 1.02095 D56 -1.18254 0.00006 0.00237 0.00299 0.00536 -1.17718 D57 0.94335 -0.00006 0.00068 0.00287 0.00355 0.94691 D58 3.02440 0.00010 0.00255 0.00389 0.00645 3.03085 Item Value Threshold Converged? Maximum Force 0.001633 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.925199 0.001800 NO RMS Displacement 0.191014 0.001200 NO Predicted change in Energy=-5.570005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194786 -0.549279 0.089277 2 6 0 1.726648 -0.427196 -0.107422 3 6 0 1.624330 1.108579 -0.007761 4 6 0 0.090510 0.999197 0.194080 5 1 0 -0.337956 -0.940777 -0.805990 6 1 0 2.088573 -0.811523 -1.068368 7 1 0 2.320980 -0.891138 0.692741 8 1 0 1.927486 1.661397 -0.902146 9 1 0 2.153174 1.548818 0.854626 10 1 0 -0.510689 1.430999 -0.635097 11 6 0 -0.257939 -1.355226 1.278331 12 6 0 -0.391706 1.581826 1.495629 13 8 0 -1.163151 -2.151071 1.331692 14 8 0 0.233343 2.110950 2.380610 15 8 0 0.534687 -1.082946 2.372526 16 8 0 -1.767774 1.505008 1.514381 17 6 0 0.198228 -1.773793 3.604565 18 1 0 0.978236 -1.428557 4.290918 19 1 0 -0.800737 -1.469649 3.929953 20 1 0 0.239722 -2.855780 3.444621 21 6 0 -2.434012 2.019832 2.696629 22 1 0 -2.192974 1.379946 3.549695 23 1 0 -2.119513 3.051482 2.883193 24 1 0 -3.492314 1.954920 2.420587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549257 0.000000 3 C 2.191234 1.542403 0.000000 4 C 1.555517 2.191449 1.550906 0.000000 5 H 1.112919 2.239275 2.947473 2.224235 0.000000 6 H 2.235026 1.096409 2.242142 2.977371 2.444093 7 H 2.236457 1.099424 2.230447 2.965978 3.052638 8 H 2.978633 2.243689 1.094273 2.239353 3.451490 9 H 2.970363 2.238770 1.103267 2.234499 3.893772 10 H 2.223491 2.955843 2.248513 1.111498 2.384190 11 C 1.506108 2.592323 3.356681 2.615401 2.126633 12 C 2.619810 3.330671 2.559013 1.505330 3.415240 13 O 2.439944 3.659745 4.493274 3.576313 2.591417 14 O 3.511198 3.855185 2.940053 2.457093 4.449027 15 O 2.369295 2.828590 3.414070 3.046020 3.299194 16 O 3.178468 4.309831 3.739043 2.335007 3.662017 17 C 3.722459 4.234175 4.836397 4.396872 4.520443 18 H 4.363567 4.572554 5.033205 4.844185 5.286660 19 H 4.072952 4.875939 5.294696 4.565771 4.787800 20 H 4.071892 4.552580 5.436197 5.044713 4.697728 21 C 4.506573 5.582271 4.961275 3.698332 5.042519 22 H 4.625776 5.657182 5.225031 4.076692 5.272461 23 H 5.111499 5.986479 5.113594 4.040718 5.720328 24 H 5.029983 6.269200 5.726536 4.325201 5.361515 6 7 8 9 10 6 H 0.000000 7 H 1.778161 0.000000 8 H 2.483730 3.035447 0.000000 9 H 3.045207 2.451071 1.774783 0.000000 10 H 3.460172 3.895359 2.463553 3.054394 0.000000 11 C 3.362845 2.684980 4.316315 3.798218 3.389416 12 C 4.295810 3.757505 3.336811 2.624575 2.139369 13 O 4.257744 3.759636 5.392307 4.991471 4.138259 14 O 4.886530 4.027364 3.721384 2.516023 3.179686 15 O 3.785232 2.459535 4.493861 3.442340 4.056911 16 O 5.187322 4.809835 4.418031 3.976309 2.491183 17 C 5.131829 3.709970 5.924635 4.735370 5.361715 18 H 5.507770 3.877971 6.116928 4.696100 5.887239 19 H 5.810718 4.534240 6.371485 5.224401 5.416416 20 H 5.288129 3.970428 6.492135 5.456176 5.965207 21 C 6.530356 5.924463 5.665891 4.965593 3.891824 22 H 6.667885 5.804808 6.072585 5.116729 4.510563 23 H 6.945907 6.329321 5.713083 4.962755 4.194359 24 H 7.139489 6.699245 6.364034 5.872707 4.301370 11 12 13 14 15 11 C 0.000000 12 C 2.948115 0.000000 13 O 1.206494 3.815301 0.000000 14 O 3.670252 1.205757 4.606001 0.000000 15 O 1.378279 2.954346 2.259841 3.208091 0.000000 16 O 3.242878 1.378338 3.710237 2.263181 3.568648 17 C 2.407208 4.006970 2.676125 4.073147 1.452031 18 H 3.257174 4.330449 3.723518 4.090508 1.999103 19 H 2.709025 3.924886 2.710469 4.036145 2.087696 20 H 2.681817 4.887701 2.632327 5.079426 2.092686 21 C 4.258859 2.409412 4.568870 2.687555 4.306443 22 H 4.047792 2.739436 4.295132 2.790724 3.858977 23 H 5.045802 2.659049 5.512562 2.583238 4.939540 24 H 4.766865 3.257071 4.844570 3.729136 5.044569 16 17 18 19 20 16 O 0.000000 17 C 4.357128 0.000000 18 H 4.884213 1.094843 0.000000 19 H 3.952054 1.093760 1.815690 0.000000 20 H 5.174200 1.094532 1.816201 1.799851 0.000000 21 C 1.451423 4.705808 5.106524 4.045387 5.610699 22 H 2.083013 3.958147 4.300427 3.194231 4.885737 23 H 2.094982 5.401442 5.625699 4.824469 6.385682 24 H 1.999417 5.378215 5.910319 4.609820 6.174106 21 22 23 24 21 C 0.000000 22 H 1.093287 0.000000 23 H 1.094540 1.801015 0.000000 24 H 1.095634 1.814873 1.816875 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.091349 -0.765722 0.860776 2 6 0 1.842121 -1.700631 -0.120287 3 6 0 0.510372 -2.375397 -0.507770 4 6 0 -0.253041 -1.442471 0.468017 5 1 0 1.348579 -0.944185 1.928752 6 1 0 2.578280 -2.357014 0.358611 7 1 0 2.338682 -1.176623 -0.949489 8 1 0 0.434416 -3.441200 -0.271703 9 1 0 0.219262 -2.243626 -1.563748 10 1 0 -0.719933 -1.967170 1.329486 11 6 0 1.224257 0.711700 0.600159 12 6 0 -1.296630 -0.589367 -0.202172 13 8 0 1.386753 1.593877 1.406996 14 8 0 -1.615367 -0.533513 -1.363696 15 8 0 1.152409 0.968853 -0.752010 16 8 0 -1.959626 0.121337 0.775146 17 6 0 1.241860 2.361687 -1.152519 18 1 0 1.202577 2.297590 -2.244778 19 1 0 0.391191 2.912795 -0.741480 20 1 0 2.185800 2.787991 -0.798623 21 6 0 -3.015409 1.012767 0.330958 22 1 0 -2.573151 1.834193 -0.239081 23 1 0 -3.738121 0.461262 -0.278589 24 1 0 -3.450212 1.356160 1.276179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0691746 0.8880582 0.6524243 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.8212767154 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995865 -0.027468 0.018958 -0.084491 Ang= -10.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.269387201689 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9935 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 -0.001683886 -0.001119076 -0.000409001 2 6 0.001404156 -0.000580415 -0.000528882 3 6 0.000428120 0.001338095 0.000404619 4 6 0.000585549 0.000649973 -0.001647191 5 1 -0.000230988 -0.000192485 -0.000329312 6 1 -0.000017241 0.000257262 0.000356689 7 1 0.000285853 0.000001546 0.000209076 8 1 -0.000051506 -0.000126980 -0.000451350 9 1 0.000053034 -0.000659408 -0.000319242 10 1 0.000072340 0.000126732 -0.000465858 11 6 0.001389144 0.000782205 0.002193059 12 6 0.000557966 0.002386495 0.000288484 13 8 -0.000757231 -0.000925955 -0.000507575 14 8 -0.000389322 0.000411568 0.000586247 15 8 -0.000503363 -0.001323254 -0.001109000 16 8 -0.000225850 -0.000783198 0.000244314 17 6 -0.000228867 -0.000793404 0.000174200 18 1 0.000162163 0.000335245 0.000170392 19 1 -0.000130679 0.000127214 0.000304331 20 1 0.000041362 -0.000091939 0.000097224 21 6 -0.000672705 0.000192584 0.000123345 22 1 -0.000126691 -0.000169635 0.000417391 23 1 -0.000024718 0.000169056 0.000058180 24 1 0.000063360 -0.000012226 0.000139861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002386495 RMS 0.000702533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002866422 RMS 0.000665077 Search for a local minimum. Step number 11 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= 2.29D-05 DEPred=-5.57D-04 R=-4.12D-02 Trust test=-4.12D-02 RLast= 1.03D+00 DXMaxT set to 4.49D-01 ITU= -1 1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00254 0.00264 0.01088 0.01294 Eigenvalues --- 0.01295 0.01945 0.02240 0.02355 0.03154 Eigenvalues --- 0.03387 0.03700 0.04241 0.04507 0.04907 Eigenvalues --- 0.04945 0.04988 0.05871 0.06020 0.06200 Eigenvalues --- 0.06281 0.06461 0.08286 0.08891 0.10388 Eigenvalues --- 0.10477 0.11010 0.11020 0.11775 0.15656 Eigenvalues --- 0.15992 0.15997 0.16012 0.16036 0.16302 Eigenvalues --- 0.19154 0.19502 0.24183 0.24812 0.25029 Eigenvalues --- 0.25169 0.25646 0.26028 0.26854 0.28150 Eigenvalues --- 0.29541 0.30708 0.32311 0.32400 0.32592 Eigenvalues --- 0.32600 0.32623 0.32660 0.34582 0.36311 Eigenvalues --- 0.37211 0.37226 0.37231 0.37249 0.37434 Eigenvalues --- 0.40364 0.41473 0.46401 0.51366 0.78871 Eigenvalues --- 0.90956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.40092743D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.45160 0.43971 0.10869 Iteration 1 RMS(Cart)= 0.09712434 RMS(Int)= 0.01201547 Iteration 2 RMS(Cart)= 0.02759778 RMS(Int)= 0.00042464 Iteration 3 RMS(Cart)= 0.00064141 RMS(Int)= 0.00003544 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00003544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92767 0.00159 0.00252 0.00184 0.00438 2.93205 R2 2.93950 0.00287 0.00324 0.00007 0.00329 2.94279 R3 2.10311 0.00044 0.00041 0.00044 0.00086 2.10397 R4 2.84613 0.00206 0.00373 0.00015 0.00388 2.85001 R5 2.91472 0.00058 -0.00044 0.00136 0.00094 2.91566 R6 2.07191 -0.00041 -0.00076 -0.00040 -0.00117 2.07075 R7 2.07761 0.00031 0.00063 -0.00019 0.00044 2.07806 R8 2.93079 0.00054 0.00190 -0.00032 0.00156 2.93235 R9 2.06788 0.00029 0.00055 0.00062 0.00117 2.06905 R10 2.08487 -0.00049 -0.00221 -0.00059 -0.00280 2.08207 R11 2.10043 0.00036 0.00348 -0.00073 0.00275 2.10318 R12 2.84466 0.00272 0.00081 0.00354 0.00436 2.84902 R13 2.27994 0.00116 0.00048 0.00036 0.00085 2.28079 R14 2.60457 -0.00101 0.00212 -0.00428 -0.00216 2.60241 R15 2.27855 0.00041 0.00236 -0.00074 0.00162 2.28017 R16 2.60468 0.00103 -0.00288 0.00084 -0.00204 2.60264 R17 2.74394 0.00087 0.00177 -0.00041 0.00136 2.74530 R18 2.74279 0.00101 0.00214 0.00064 0.00279 2.74558 R19 2.06895 0.00033 -0.00063 0.00129 0.00066 2.06962 R20 2.06691 0.00025 0.00062 0.00033 0.00095 2.06786 R21 2.06837 0.00008 0.00031 0.00001 0.00032 2.06869 R22 2.06601 0.00040 0.00029 0.00086 0.00115 2.06717 R23 2.06838 0.00016 0.00050 0.00001 0.00051 2.06889 R24 2.07045 -0.00010 -0.00011 0.00048 0.00037 2.07082 A1 1.56719 -0.00073 -0.00140 -0.00024 -0.00164 1.56555 A2 1.98111 0.00027 -0.00116 0.00105 -0.00011 1.98101 A3 2.02597 0.00000 0.00096 -0.00319 -0.00226 2.02372 A4 1.95227 -0.00029 0.00110 -0.00489 -0.00379 1.94848 A5 2.04806 0.00162 0.00509 0.00957 0.01468 2.06275 A6 1.87859 -0.00076 -0.00386 -0.00195 -0.00581 1.87278 A7 1.57546 0.00037 0.00114 -0.00053 0.00066 1.57612 A8 1.99330 -0.00007 -0.00126 0.00084 -0.00043 1.99287 A9 1.99200 0.00000 0.00239 -0.00029 0.00209 1.99409 A10 2.01258 -0.00063 -0.00263 0.00029 -0.00234 2.01024 A11 1.99216 0.00029 0.00199 -0.00106 0.00092 1.99308 A12 1.88758 0.00007 -0.00119 0.00056 -0.00063 1.88695 A13 1.57459 0.00041 0.00006 0.00005 0.00011 1.57469 A14 2.01732 -0.00049 0.00068 -0.00220 -0.00153 2.01579 A15 1.99987 -0.00009 -0.00122 -0.00038 -0.00158 1.99828 A16 1.99982 -0.00019 -0.00032 -0.00113 -0.00145 1.99838 A17 1.98283 0.00010 0.00332 0.00092 0.00424 1.98707 A18 1.88021 0.00025 -0.00195 0.00223 0.00027 1.88048 A19 1.56594 -0.00005 0.00010 0.00065 0.00082 1.56676 A20 1.95274 -0.00031 -0.00425 -0.00180 -0.00604 1.94670 A21 2.05445 0.00069 0.02603 -0.00627 0.01977 2.07422 A22 1.99374 0.00002 -0.01049 0.00253 -0.00791 1.98583 A23 1.98454 -0.00007 0.00145 0.00237 0.00405 1.98859 A24 1.89798 -0.00023 -0.01135 0.00219 -0.00906 1.88893 A25 2.23119 -0.00160 -0.00165 -0.00407 -0.00559 2.22560 A26 1.92643 0.00207 0.00169 0.00469 0.00650 1.93293 A27 2.12548 -0.00049 -0.00110 -0.00059 -0.00156 2.12392 A28 2.26320 0.00084 -0.01492 0.00456 -0.01035 2.25286 A29 1.88599 -0.00011 0.01669 -0.00430 0.01240 1.89840 A30 2.13176 -0.00070 -0.00130 -0.00028 -0.00157 2.13020 A31 2.03349 0.00077 -0.00026 0.00023 -0.00003 2.03346 A32 2.03709 0.00107 0.00356 -0.00059 0.00297 2.04006 A33 1.78934 -0.00034 -0.00028 -0.00154 -0.00182 1.78752 A34 1.90896 0.00024 0.00034 0.00017 0.00052 1.90948 A35 1.91511 0.00024 0.00031 0.00023 0.00054 1.91565 A36 1.95682 -0.00023 -0.00016 -0.00084 -0.00101 1.95581 A37 1.95661 0.00006 -0.00007 0.00095 0.00089 1.95750 A38 1.93155 0.00003 -0.00012 0.00087 0.00074 1.93230 A39 1.90368 0.00032 0.00026 0.00064 0.00090 1.90457 A40 1.91906 0.00006 0.00037 -0.00023 0.00015 1.91921 A41 1.78969 0.00006 -0.00308 0.00146 -0.00162 1.78806 A42 1.93404 -0.00008 0.00061 -0.00051 0.00010 1.93415 A43 1.95505 -0.00023 0.00182 -0.00150 0.00032 1.95537 A44 1.95663 -0.00010 -0.00025 0.00032 0.00007 1.95670 D1 -0.00265 0.00002 0.00758 -0.01315 -0.00557 -0.00822 D2 -2.06374 0.00056 0.01025 -0.01342 -0.00316 -2.06690 D3 2.03522 0.00052 0.01095 -0.01468 -0.00372 2.03149 D4 1.98449 -0.00059 0.00791 -0.01848 -0.01056 1.97393 D5 -0.07659 -0.00006 0.01059 -0.01875 -0.00816 -0.08475 D6 -2.26082 -0.00009 0.01129 -0.02001 -0.00872 -2.26954 D7 -2.10824 -0.00143 0.00223 -0.02311 -0.02087 -2.12911 D8 2.11386 -0.00089 0.00491 -0.02337 -0.01846 2.09539 D9 -0.07038 -0.00092 0.00561 -0.02463 -0.01902 -0.08940 D10 0.00264 -0.00002 -0.00753 0.01308 0.00554 0.00818 D11 2.02945 -0.00007 -0.01971 0.01579 -0.00388 2.02556 D12 -2.03669 -0.00009 -0.01666 0.01159 -0.00504 -2.04173 D13 -2.01083 0.00006 -0.00584 0.01295 0.00707 -2.00375 D14 0.01598 0.00000 -0.01803 0.01566 -0.00235 0.01364 D15 2.23303 -0.00002 -0.01497 0.01145 -0.00350 2.22952 D16 2.08905 0.00002 -0.00575 0.01200 0.00622 2.09527 D17 -2.16733 -0.00003 -0.01794 0.01471 -0.00320 -2.17053 D18 0.04971 -0.00005 -0.01488 0.01050 -0.00436 0.04536 D19 -2.41413 0.00024 -0.03251 -0.00724 -0.03976 -2.45389 D20 0.71374 -0.00053 -0.06229 -0.00450 -0.06680 0.64694 D21 2.04703 0.00015 -0.03461 -0.01092 -0.04553 2.00150 D22 -1.10829 -0.00062 -0.06439 -0.00819 -0.07257 -1.18086 D23 -0.17252 -0.00006 -0.03670 -0.01004 -0.04673 -0.21926 D24 2.95534 -0.00083 -0.06648 -0.00730 -0.07377 2.88157 D25 0.00266 -0.00002 -0.00760 0.01319 0.00559 0.00825 D26 -2.04954 0.00011 -0.00744 0.01501 0.00756 -2.04197 D27 2.03143 0.00028 -0.00413 0.01416 0.01004 2.04147 D28 2.04674 -0.00006 -0.00907 0.01394 0.00487 2.05161 D29 -0.00546 0.00007 -0.00891 0.01575 0.00684 0.00138 D30 -2.20767 0.00024 -0.00560 0.01491 0.00931 -2.19836 D31 -2.03506 -0.00027 -0.01133 0.01403 0.00270 -2.03236 D32 2.19592 -0.00014 -0.01117 0.01585 0.00467 2.20060 D33 -0.00629 0.00003 -0.00786 0.01500 0.00715 0.00086 D34 -0.00265 0.00002 0.00757 -0.01314 -0.00557 -0.00822 D35 -1.99213 0.00038 0.01419 -0.01194 0.00226 -1.98988 D36 2.09839 0.00075 0.03732 -0.01924 0.01812 2.11651 D37 2.06494 -0.00037 0.00829 -0.01588 -0.00760 2.05733 D38 0.07545 -0.00001 0.01490 -0.01468 0.00022 0.07568 D39 -2.11721 0.00036 0.03804 -0.02198 0.01609 -2.10112 D40 -2.04659 -0.00011 0.00815 -0.01296 -0.00483 -2.05141 D41 2.24712 0.00026 0.01476 -0.01176 0.00300 2.25012 D42 0.05446 0.00062 0.03789 -0.01905 0.01886 0.07332 D43 1.79979 0.00027 0.24581 -0.00644 0.23929 2.03908 D44 -1.41356 0.00081 0.25459 -0.00677 0.24778 -1.16579 D45 0.00241 -0.00002 0.22928 -0.00520 0.22407 0.22648 D46 3.07224 0.00052 0.23807 -0.00553 0.23256 -2.97839 D47 -2.24019 0.00020 0.25121 -0.01227 0.23898 -2.00121 D48 0.82964 0.00073 0.26000 -0.01260 0.24747 1.07711 D49 3.12281 0.00043 0.01130 0.00336 0.01468 3.13750 D50 -0.03153 -0.00029 -0.01640 0.00587 -0.01056 -0.04209 D51 3.14146 -0.00031 0.00246 0.00367 0.00618 -3.13555 D52 -0.06536 0.00025 0.00988 0.00363 0.01345 -0.05190 D53 3.10288 0.00016 -0.00015 0.00286 0.00271 3.10559 D54 -1.10093 -0.00017 -0.00033 0.00116 0.00083 -1.10010 D55 1.02095 0.00016 -0.00006 0.00248 0.00242 1.02337 D56 -1.17718 -0.00008 -0.00318 0.00172 -0.00146 -1.17864 D57 0.94691 0.00006 -0.00202 0.00135 -0.00066 0.94624 D58 3.03085 0.00001 -0.00379 0.00240 -0.00139 3.02946 Item Value Threshold Converged? Maximum Force 0.002866 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.589935 0.001800 NO RMS Displacement 0.117462 0.001200 NO Predicted change in Energy=-4.609777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188852 -0.518179 0.097078 2 6 0 1.729301 -0.429688 -0.065916 3 6 0 1.654529 1.110545 -0.014543 4 6 0 0.114638 1.035966 0.161666 5 1 0 -0.330724 -0.916973 -0.803256 6 1 0 2.105884 -0.847029 -1.006539 7 1 0 2.297614 -0.881121 0.760208 8 1 0 1.983186 1.628858 -0.921257 9 1 0 2.179349 1.565063 0.840972 10 1 0 -0.456134 1.453818 -0.697571 11 6 0 -0.304961 -1.304940 1.285233 12 6 0 -0.388902 1.688234 1.424187 13 8 0 -1.251193 -2.052851 1.329723 14 8 0 0.192171 2.423130 2.184580 15 8 0 0.514696 -1.109628 2.374509 16 8 0 -1.722445 1.381326 1.580082 17 6 0 0.149324 -1.808580 3.594531 18 1 0 0.956601 -1.526048 4.278584 19 1 0 -0.825760 -1.451707 3.939877 20 1 0 0.123514 -2.887224 3.409511 21 6 0 -2.391289 1.931553 2.746619 22 1 0 -1.982157 1.465130 3.647548 23 1 0 -2.258164 3.017839 2.776105 24 1 0 -3.435991 1.648526 2.575336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551574 0.000000 3 C 2.193949 1.542903 0.000000 4 C 1.557257 2.192504 1.551733 0.000000 5 H 1.113372 2.241612 2.945187 2.223374 0.000000 6 H 2.236320 1.095792 2.240507 2.979166 2.446074 7 H 2.240166 1.099660 2.231710 2.966287 3.058409 8 H 2.977652 2.243586 1.094894 2.239578 3.442290 9 H 2.975795 2.236967 1.101784 2.237059 3.894156 10 H 2.221767 2.953424 2.244830 1.112955 2.376457 11 C 1.508163 2.594203 3.370991 2.630267 2.124375 12 C 2.638802 3.345562 2.565010 1.507636 3.428117 13 O 2.438927 3.669580 4.500817 3.573604 2.585940 14 O 3.606796 3.945386 2.949155 2.454062 4.511859 15 O 2.375432 2.809495 3.454846 3.108102 3.293940 16 O 3.075789 4.231269 3.744343 2.346498 3.591569 17 C 3.728119 4.218595 4.879790 4.458387 4.512864 18 H 4.369236 4.546839 5.086223 4.921568 5.277620 19 H 4.082648 4.859963 5.324886 4.620363 4.798782 20 H 4.072942 4.549355 5.481817 5.093133 4.672861 21 C 4.436032 5.519518 4.966559 3.709950 4.996163 22 H 4.610058 5.581673 5.173213 4.090490 5.311432 23 H 5.066409 5.988523 5.170557 4.048865 5.657703 24 H 4.896515 6.162421 5.736749 4.336819 5.257314 6 7 8 9 10 6 H 0.000000 7 H 1.777447 0.000000 8 H 2.480392 3.037464 0.000000 9 H 3.039223 2.450372 1.774260 0.000000 10 H 3.457354 3.893609 2.455801 3.053729 0.000000 11 C 3.357689 2.688618 4.325665 3.821790 3.400751 12 C 4.308125 3.776217 3.336380 2.636517 2.135726 13 O 4.264047 3.780388 5.392875 5.009671 4.127805 14 O 4.953734 4.168909 3.672169 2.547634 3.109125 15 O 3.745975 2.415984 4.529663 3.503823 4.117213 16 O 5.129550 4.685268 4.477686 3.975430 2.607010 17 C 5.091420 3.675420 5.964174 4.804639 5.425123 18 H 5.451095 3.820106 6.168115 4.781972 5.969718 19 H 5.781627 4.493476 6.403958 5.266384 5.484945 20 H 5.252970 3.971142 6.527552 5.535947 6.004062 21 C 6.483153 5.817454 5.716727 4.965535 3.979384 22 H 6.612011 5.670808 6.051837 5.020458 4.605316 23 H 6.949138 6.326203 5.795585 5.054387 4.214249 24 H 7.054786 6.524418 6.449343 5.877672 4.430505 11 12 13 14 15 11 C 0.000000 12 C 2.997572 0.000000 13 O 1.206942 3.840337 0.000000 14 O 3.867100 1.206613 4.780009 0.000000 15 O 1.377137 3.089924 2.258232 3.552530 0.000000 16 O 3.051593 1.377256 3.475390 2.261974 3.441041 17 C 2.406842 4.150637 2.674037 4.460624 1.452750 18 H 3.255852 4.504394 3.721244 4.534888 1.998546 19 H 2.709226 4.047069 2.712060 4.373970 2.089071 20 H 2.683239 5.013871 2.628977 5.450232 2.093824 21 C 4.118652 2.411967 4.379828 2.689200 4.222794 22 H 4.008342 2.744372 4.275841 2.790294 3.805822 23 H 4.972335 2.662645 5.368232 2.589927 4.988589 24 H 4.493403 3.257526 4.474939 3.730450 4.822413 16 17 18 19 20 16 O 0.000000 17 C 4.211535 0.000000 18 H 4.786650 1.095193 0.000000 19 H 3.794569 1.094263 1.815781 0.000000 20 H 4.997489 1.094702 1.817174 1.800866 0.000000 21 C 1.452897 4.600246 5.050771 3.914230 5.475790 22 H 2.085399 3.906814 4.240478 3.151293 4.840816 23 H 2.096579 5.455286 5.765333 4.835596 6.398701 24 H 1.999541 5.083780 5.681007 4.276298 5.825715 21 22 23 24 21 C 0.000000 22 H 1.093898 0.000000 23 H 1.094810 1.801804 0.000000 24 H 1.095831 1.815739 1.817307 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.015350 -0.835556 0.855324 2 6 0 1.675657 -1.840651 -0.125063 3 6 0 0.292538 -2.438746 -0.456444 4 6 0 -0.381994 -1.430696 0.511397 5 1 0 1.285736 -1.011855 1.920879 6 1 0 2.381246 -2.532284 0.348801 7 1 0 2.180463 -1.370820 -0.981615 8 1 0 0.156279 -3.490408 -0.183987 9 1 0 -0.015820 -2.321563 -1.507688 10 1 0 -0.852757 -1.907906 1.399835 11 6 0 1.258433 0.624606 0.566546 12 6 0 -1.408270 -0.543845 -0.146797 13 8 0 1.466030 1.506868 1.363555 14 8 0 -1.917465 -0.648178 -1.235719 15 8 0 1.268839 0.858399 -0.790561 16 8 0 -1.782268 0.437787 0.743910 17 6 0 1.488834 2.231690 -1.210272 18 1 0 1.490758 2.146800 -2.302169 19 1 0 0.668130 2.858409 -0.848223 20 1 0 2.448398 2.588063 -0.822191 21 6 0 -2.778458 1.392660 0.289231 22 1 0 -2.347250 2.010004 -0.504216 23 1 0 -3.667312 0.863415 -0.069166 24 1 0 -2.981504 1.972372 1.196728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0546852 0.9030518 0.6445278 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.3251211766 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998566 0.019876 -0.009191 0.048857 Ang= 6.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.269753760120 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9935 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 -0.000242594 -0.000203461 0.001065699 2 6 0.000115466 -0.000090161 -0.000785928 3 6 -0.000270173 0.000221106 0.000695329 4 6 -0.000042314 0.000430124 -0.000881798 5 1 -0.000049940 -0.000039372 -0.000216174 6 1 0.000032158 -0.000000657 0.000144486 7 1 -0.000054550 0.000048609 0.000156323 8 1 -0.000107960 -0.000115330 -0.000152712 9 1 -0.000027278 -0.000030312 -0.000036326 10 1 0.000006532 0.000091346 0.000208897 11 6 0.000724157 0.000356405 -0.000143544 12 6 0.000757814 0.000151508 -0.000061976 13 8 -0.000646389 -0.000323481 -0.000233292 14 8 -0.000080232 -0.000431692 0.000015865 15 8 0.000079687 0.000285971 -0.000003191 16 8 -0.000247051 -0.000161208 -0.000102845 17 6 -0.000045866 -0.000179191 0.000214647 18 1 -0.000003582 0.000020523 0.000093372 19 1 0.000021396 -0.000033631 0.000052566 20 1 0.000004975 0.000068981 0.000024924 21 6 -0.000031679 0.000040997 -0.000102357 22 1 -0.000038653 -0.000012562 0.000012120 23 1 -0.000006470 -0.000070727 -0.000016685 24 1 0.000152546 -0.000023783 0.000052602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065699 RMS 0.000289287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698618 RMS 0.000171876 Search for a local minimum. Step number 12 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -3.67D-04 DEPred=-4.61D-04 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 6.06D-01 DXNew= 7.5580D-01 1.8184D+00 Trust test= 7.95D-01 RLast= 6.06D-01 DXMaxT set to 7.56D-01 ITU= 1 -1 1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00245 0.00280 0.01085 0.01291 Eigenvalues --- 0.01295 0.01943 0.02258 0.02363 0.03146 Eigenvalues --- 0.03398 0.03715 0.04255 0.04453 0.04787 Eigenvalues --- 0.04946 0.04959 0.05822 0.05922 0.06197 Eigenvalues --- 0.06325 0.06476 0.08277 0.08783 0.10386 Eigenvalues --- 0.10464 0.11012 0.11027 0.12040 0.15660 Eigenvalues --- 0.15976 0.16002 0.16012 0.16042 0.16304 Eigenvalues --- 0.18891 0.19486 0.23453 0.24721 0.25012 Eigenvalues --- 0.25144 0.25646 0.25741 0.26805 0.28219 Eigenvalues --- 0.29319 0.30775 0.32298 0.32389 0.32532 Eigenvalues --- 0.32599 0.32613 0.32676 0.34778 0.36316 Eigenvalues --- 0.37190 0.37222 0.37232 0.37252 0.37436 Eigenvalues --- 0.40242 0.41531 0.46500 0.51266 0.78822 Eigenvalues --- 0.90444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-9.71097299D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99729 0.10836 -0.10378 -0.00187 Iteration 1 RMS(Cart)= 0.02084377 RMS(Int)= 0.00032776 Iteration 2 RMS(Cart)= 0.00044616 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93205 0.00012 -0.00041 0.00085 0.00043 2.93248 R2 2.94279 -0.00004 -0.00063 0.00272 0.00209 2.94488 R3 2.10397 0.00021 -0.00005 0.00073 0.00068 2.10465 R4 2.85001 -0.00014 -0.00066 0.00031 -0.00035 2.84966 R5 2.91566 0.00011 0.00011 0.00063 0.00074 2.91640 R6 2.07075 -0.00011 0.00013 -0.00055 -0.00042 2.07033 R7 2.07806 0.00007 -0.00011 0.00039 0.00028 2.07833 R8 2.93235 -0.00043 -0.00036 -0.00108 -0.00144 2.93091 R9 2.06905 0.00004 -0.00009 0.00019 0.00010 2.06915 R10 2.08207 -0.00005 0.00039 -0.00027 0.00011 2.08218 R11 2.10318 -0.00013 -0.00061 -0.00045 -0.00106 2.10212 R12 2.84902 -0.00056 -0.00026 -0.00014 -0.00041 2.84861 R13 2.28079 0.00070 -0.00004 0.00061 0.00057 2.28136 R14 2.60241 0.00036 -0.00036 0.00018 -0.00018 2.60223 R15 2.28017 -0.00029 -0.00044 -0.00037 -0.00080 2.27937 R16 2.60264 0.00020 0.00050 0.00082 0.00131 2.60395 R17 2.74530 0.00039 -0.00026 0.00096 0.00070 2.74600 R18 2.74558 -0.00010 -0.00039 0.00020 -0.00020 2.74538 R19 2.06962 0.00006 0.00013 0.00018 0.00031 2.06992 R20 2.06786 -0.00001 -0.00010 0.00006 -0.00004 2.06781 R21 2.06869 -0.00007 -0.00005 -0.00018 -0.00022 2.06846 R22 2.06717 0.00000 -0.00005 0.00020 0.00016 2.06733 R23 2.06889 -0.00007 -0.00009 -0.00008 -0.00018 2.06872 R24 2.07082 -0.00015 0.00002 -0.00052 -0.00051 2.07031 A1 1.56555 -0.00013 0.00024 -0.00070 -0.00046 1.56509 A2 1.98101 -0.00008 0.00021 -0.00131 -0.00110 1.97991 A3 2.02372 0.00020 -0.00021 0.00128 0.00107 2.02479 A4 1.94848 0.00003 -0.00023 -0.00061 -0.00084 1.94764 A5 2.06275 -0.00004 -0.00084 0.00230 0.00146 2.06421 A6 1.87278 0.00000 0.00070 -0.00093 -0.00024 1.87255 A7 1.57612 -0.00006 -0.00022 0.00002 -0.00021 1.57590 A8 1.99287 0.00011 0.00027 0.00118 0.00145 1.99432 A9 1.99409 -0.00009 -0.00045 -0.00101 -0.00147 1.99263 A10 2.01024 0.00015 0.00054 0.00022 0.00077 2.01100 A11 1.99308 -0.00013 -0.00041 -0.00097 -0.00138 1.99169 A12 1.88695 0.00001 0.00020 0.00045 0.00065 1.88760 A13 1.57469 0.00001 -0.00003 0.00067 0.00064 1.57533 A14 2.01579 0.00003 -0.00011 -0.00199 -0.00210 2.01369 A15 1.99828 -0.00008 0.00022 -0.00026 -0.00004 1.99825 A16 1.99838 -0.00010 0.00003 -0.00115 -0.00112 1.99726 A17 1.98707 0.00006 -0.00056 0.00083 0.00027 1.98734 A18 1.88048 0.00007 0.00035 0.00159 0.00194 1.88242 A19 1.56676 0.00018 0.00001 -0.00004 -0.00004 1.56672 A20 1.94670 0.00020 0.00079 0.00273 0.00352 1.95022 A21 2.07422 -0.00053 -0.00472 -0.00443 -0.00915 2.06507 A22 1.98583 0.00000 0.00185 0.00171 0.00355 1.98938 A23 1.98859 -0.00006 -0.00024 -0.00157 -0.00182 1.98677 A24 1.88893 0.00018 0.00202 0.00144 0.00345 1.89238 A25 2.22560 -0.00041 0.00028 -0.00292 -0.00264 2.22296 A26 1.93293 0.00017 -0.00035 0.00274 0.00239 1.93533 A27 2.12392 0.00025 0.00027 0.00005 0.00032 2.12424 A28 2.25286 0.00029 0.00274 0.00135 0.00408 2.25694 A29 1.89840 -0.00046 -0.00313 -0.00071 -0.00385 1.89455 A30 2.13020 0.00018 0.00031 -0.00025 0.00006 2.13025 A31 2.03346 0.00027 0.00014 0.00071 0.00085 2.03431 A32 2.04006 -0.00001 -0.00069 0.00082 0.00014 2.04020 A33 1.78752 0.00007 0.00001 0.00029 0.00030 1.78782 A34 1.90948 0.00008 -0.00004 0.00078 0.00074 1.91022 A35 1.91565 0.00000 -0.00003 0.00035 0.00031 1.91596 A36 1.95581 -0.00008 0.00002 -0.00101 -0.00099 1.95482 A37 1.95750 -0.00002 0.00001 -0.00019 -0.00017 1.95732 A38 1.93230 -0.00003 0.00002 -0.00012 -0.00010 1.93219 A39 1.90457 0.00003 -0.00005 0.00056 0.00051 1.90509 A40 1.91921 -0.00001 -0.00008 0.00039 0.00030 1.91952 A41 1.78806 -0.00002 0.00050 0.00022 0.00072 1.78878 A42 1.93415 0.00001 -0.00009 -0.00001 -0.00011 1.93404 A43 1.95537 -0.00006 -0.00031 -0.00100 -0.00131 1.95406 A44 1.95670 0.00004 0.00007 -0.00008 -0.00001 1.95669 D1 -0.00822 0.00016 -0.00109 -0.00255 -0.00364 -0.01186 D2 -2.06690 0.00000 -0.00165 -0.00310 -0.00475 -2.07165 D3 2.03149 -0.00003 -0.00177 -0.00387 -0.00564 2.02585 D4 1.97393 0.00012 -0.00119 -0.00379 -0.00498 1.96895 D5 -0.08475 -0.00004 -0.00175 -0.00434 -0.00609 -0.09084 D6 -2.26954 -0.00007 -0.00187 -0.00511 -0.00699 -2.27653 D7 -2.12911 0.00022 -0.00020 -0.00517 -0.00537 -2.13448 D8 2.09539 0.00005 -0.00075 -0.00572 -0.00648 2.08892 D9 -0.08940 0.00003 -0.00088 -0.00649 -0.00737 -0.09677 D10 0.00818 -0.00016 0.00108 0.00254 0.00363 0.01180 D11 2.02556 -0.00005 0.00326 0.00489 0.00815 2.03371 D12 -2.04173 -0.00006 0.00267 0.00565 0.00832 -2.03342 D13 -2.00375 -0.00002 0.00078 0.00439 0.00518 -1.99858 D14 0.01364 0.00010 0.00296 0.00674 0.00970 0.02333 D15 2.22952 0.00009 0.00237 0.00750 0.00987 2.23939 D16 2.09527 -0.00001 0.00073 0.00430 0.00504 2.10031 D17 -2.17053 0.00010 0.00291 0.00665 0.00956 -2.16097 D18 0.04536 0.00009 0.00232 0.00741 0.00973 0.05509 D19 -2.45389 -0.00004 0.00466 0.01345 0.01811 -2.43578 D20 0.64694 0.00013 0.01047 0.00975 0.02021 0.66715 D21 2.00150 0.00001 0.00503 0.01201 0.01704 2.01854 D22 -1.18086 0.00018 0.01083 0.00830 0.01914 -1.16172 D23 -0.21926 0.00000 0.00539 0.01186 0.01725 -0.20200 D24 2.88157 0.00017 0.01120 0.00815 0.01935 2.90092 D25 0.00825 -0.00016 0.00109 0.00257 0.00367 0.01192 D26 -2.04197 -0.00006 0.00111 0.00402 0.00512 -2.03685 D27 2.04147 -0.00011 0.00050 0.00379 0.00429 2.04576 D28 2.05161 -0.00003 0.00141 0.00397 0.00539 2.05700 D29 0.00138 0.00007 0.00143 0.00542 0.00684 0.00823 D30 -2.19836 0.00002 0.00082 0.00519 0.00601 -2.19235 D31 -2.03236 0.00000 0.00181 0.00393 0.00574 -2.02663 D32 2.20060 0.00010 0.00182 0.00537 0.00720 2.20779 D33 0.00086 0.00005 0.00122 0.00515 0.00636 0.00722 D34 -0.00822 0.00016 -0.00109 -0.00256 -0.00365 -0.01187 D35 -1.98988 -0.00015 -0.00232 -0.00588 -0.00821 -1.99808 D36 2.11651 -0.00035 -0.00645 -0.00799 -0.01445 2.10207 D37 2.05733 0.00018 -0.00122 -0.00474 -0.00596 2.05137 D38 0.07568 -0.00013 -0.00245 -0.00807 -0.01052 0.06515 D39 -2.10112 -0.00034 -0.00658 -0.01018 -0.01676 -2.11788 D40 -2.05141 0.00024 -0.00119 -0.00279 -0.00399 -2.05540 D41 2.25012 -0.00007 -0.00243 -0.00612 -0.00855 2.24157 D42 0.07332 -0.00028 -0.00656 -0.00823 -0.01479 0.05853 D43 2.03908 -0.00021 -0.04420 -0.00534 -0.04954 1.98954 D44 -1.16579 0.00001 -0.04568 0.00162 -0.04405 -1.20984 D45 0.22648 -0.00009 -0.04128 -0.00161 -0.04289 0.18359 D46 -2.97839 0.00013 -0.04276 0.00535 -0.03741 -3.01579 D47 -2.00121 -0.00019 -0.04518 -0.00387 -0.04905 -2.05027 D48 1.07711 0.00002 -0.04667 0.00310 -0.04357 1.03354 D49 3.13750 -0.00005 -0.00255 0.00662 0.00406 3.14155 D50 -0.04209 0.00009 0.00284 0.00308 0.00593 -0.03617 D51 -3.13555 -0.00012 -0.00063 -0.00264 -0.00326 -3.13881 D52 -0.05190 0.00008 -0.00187 0.00381 0.00193 -0.04997 D53 3.10559 0.00004 0.00006 0.00293 0.00299 3.10858 D54 -1.10010 0.00002 0.00007 0.00227 0.00234 -1.09776 D55 1.02337 0.00002 0.00005 0.00284 0.00289 1.02626 D56 -1.17864 -0.00001 0.00057 0.00192 0.00249 -1.17615 D57 0.94624 0.00003 0.00038 0.00250 0.00288 0.94913 D58 3.02946 0.00006 0.00069 0.00270 0.00339 3.03285 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.102824 0.001800 NO RMS Displacement 0.020862 0.001200 NO Predicted change in Energy=-2.537349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190828 -0.520651 0.096607 2 6 0 1.730710 -0.426361 -0.070610 3 6 0 1.649308 1.114102 -0.024763 4 6 0 0.111589 1.034356 0.161164 5 1 0 -0.328910 -0.920487 -0.803616 6 1 0 2.108200 -0.846181 -1.009508 7 1 0 2.301651 -0.871023 0.757566 8 1 0 1.969170 1.628262 -0.937034 9 1 0 2.177890 1.574340 0.825439 10 1 0 -0.469116 1.453016 -0.690261 11 6 0 -0.298276 -1.310652 1.284321 12 6 0 -0.381960 1.673006 1.434293 13 8 0 -1.232601 -2.074233 1.321925 14 8 0 0.212089 2.368718 2.220413 15 8 0 0.506125 -1.096551 2.381292 16 8 0 -1.725910 1.400303 1.569119 17 6 0 0.144647 -1.801443 3.599497 18 1 0 0.937473 -1.497967 4.291694 19 1 0 -0.842071 -1.467502 3.934508 20 1 0 0.146726 -2.880765 3.417359 21 6 0 -2.391084 1.938305 2.743302 22 1 0 -2.003313 1.438740 3.635975 23 1 0 -2.230205 3.019553 2.801838 24 1 0 -3.441023 1.687136 2.556748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551801 0.000000 3 C 2.194154 1.543294 0.000000 4 C 1.558363 2.192936 1.550970 0.000000 5 H 1.113731 2.241315 2.942705 2.224017 0.000000 6 H 2.237359 1.095572 2.241209 2.982173 2.446921 7 H 2.239465 1.099806 2.231213 2.963535 3.059344 8 H 2.974683 2.242550 1.094948 2.238163 3.434399 9 H 2.978019 2.237338 1.101844 2.236615 3.893845 10 H 2.224870 2.958928 2.246212 1.112393 2.380341 11 C 1.507975 2.595109 3.374346 2.632211 2.124299 12 C 2.632417 3.336981 2.562667 1.507421 3.425967 13 O 2.437452 3.665494 4.503826 3.580159 2.581804 14 O 3.586008 3.920135 2.946264 2.455835 4.500700 15 O 2.377154 2.821451 3.461640 3.102481 3.297259 16 O 3.087433 4.239532 3.743590 2.343641 3.601048 17 C 3.729987 4.228018 4.888729 4.457015 4.515279 18 H 4.371657 4.561497 5.095234 4.914878 5.281987 19 H 4.085694 4.872797 5.342984 4.626758 4.797122 20 H 4.074246 4.549619 5.483149 5.092368 4.678199 21 C 4.440465 5.522584 4.966514 3.707820 5.000588 22 H 4.602238 5.582141 5.181508 4.087865 5.299013 23 H 5.070771 5.984490 5.164401 4.049464 5.669051 24 H 4.910901 6.173872 5.736203 4.334280 5.270387 6 7 8 9 10 6 H 0.000000 7 H 1.777805 0.000000 8 H 2.479406 3.037867 0.000000 9 H 3.038225 2.449433 1.775607 0.000000 10 H 3.468542 3.895447 2.456999 3.052655 0.000000 11 C 3.356860 2.688934 4.325846 3.829510 3.400885 12 C 4.303413 3.759229 3.339611 2.633110 2.137690 13 O 4.254956 3.775865 5.390984 5.018968 4.131984 14 O 4.935910 4.123361 3.688506 2.537984 3.126431 15 O 3.758571 2.431309 4.536121 3.514134 4.109236 16 O 5.137744 4.694549 4.470613 3.977814 2.585945 17 C 5.100098 3.687129 5.972594 4.819273 5.419431 18 H 5.467922 3.839805 6.178778 4.795063 5.958747 19 H 5.790806 4.509073 6.420184 5.295214 5.482428 20 H 5.252053 3.969542 6.527891 5.540004 6.002788 21 C 6.486949 5.818697 5.714264 4.968521 3.964697 22 H 6.611045 5.670358 6.060441 5.039838 4.590238 23 H 6.949246 6.312950 5.792202 5.042430 4.213102 24 H 7.066099 6.539077 6.440509 5.880675 4.407960 11 12 13 14 15 11 C 0.000000 12 C 2.988596 0.000000 13 O 1.207243 3.844218 0.000000 14 O 3.830731 1.206190 4.757544 0.000000 15 O 1.377043 3.058749 2.258604 3.481440 0.000000 16 O 3.077097 1.377950 3.518076 2.262266 3.446140 17 C 2.407717 4.127617 2.675549 4.392797 1.453122 18 H 3.256755 4.467741 3.723014 4.446081 1.999208 19 H 2.709946 4.040491 2.710392 4.331970 2.089909 20 H 2.685728 4.994886 2.635124 5.384610 2.094284 21 C 4.130883 2.412566 4.411672 2.689829 4.211320 22 H 3.999573 2.744280 4.276657 2.788670 3.781429 23 H 4.978542 2.664466 5.397408 2.593538 4.960511 24 H 4.525777 3.258523 4.533189 3.731340 4.833184 16 17 18 19 20 16 O 0.000000 17 C 4.227600 0.000000 18 H 4.786020 1.095357 0.000000 19 H 3.821066 1.094241 1.815293 0.000000 20 H 5.024968 1.094584 1.817106 1.800687 0.000000 21 C 1.452793 4.598774 5.028397 3.926568 5.488011 22 H 2.085742 3.887654 4.207426 3.143859 4.829967 23 H 2.096635 5.433064 5.715053 4.831513 6.390807 24 H 1.999824 5.110239 5.685608 4.313295 5.871823 21 22 23 24 21 C 0.000000 22 H 1.093981 0.000000 23 H 1.094718 1.801731 0.000000 24 H 1.095563 1.814784 1.816999 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.033805 -0.820105 0.850350 2 6 0 1.709424 -1.810675 -0.134737 3 6 0 0.336658 -2.436896 -0.458957 4 6 0 -0.354137 -1.440863 0.508633 5 1 0 1.310507 -0.995841 1.914751 6 1 0 2.432698 -2.487775 0.332905 7 1 0 2.197601 -1.328424 -0.994207 8 1 0 0.223967 -3.490045 -0.181310 9 1 0 0.021975 -2.328913 -1.509374 10 1 0 -0.819960 -1.922475 1.396595 11 6 0 1.250131 0.645147 0.567101 12 6 0 -1.385969 -0.564235 -0.154062 13 8 0 1.460546 1.523073 1.368604 14 8 0 -1.859892 -0.644298 -1.260353 15 8 0 1.228379 0.891744 -0.787507 16 8 0 -1.809602 0.379259 0.756488 17 6 0 1.425474 2.271074 -1.200019 18 1 0 1.400957 2.196314 -2.292547 19 1 0 0.608431 2.887425 -0.812833 20 1 0 2.390959 2.633118 -0.832762 21 6 0 -2.816058 1.324078 0.303750 22 1 0 -2.379425 1.975692 -0.458842 23 1 0 -3.682295 0.785832 -0.094157 24 1 0 -3.056823 1.871720 1.221563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0532097 0.9044811 0.6465410 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4289878475 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.003598 -0.000274 -0.010462 Ang= -1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.269786695040 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9935 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 -0.000022861 0.000245993 0.000543675 2 6 -0.000061031 0.000028154 -0.000342706 3 6 -0.000014428 0.000039294 0.000320734 4 6 -0.000082450 -0.000284141 -0.000457873 5 1 -0.000009227 0.000021291 -0.000094264 6 1 -0.000024162 -0.000008982 0.000105404 7 1 -0.000035772 0.000024015 0.000074045 8 1 -0.000011138 -0.000009421 -0.000084741 9 1 0.000009301 -0.000043444 -0.000078567 10 1 0.000061008 -0.000026960 0.000115251 11 6 0.000443550 0.000131901 0.000037795 12 6 0.000187886 0.000025507 0.000185514 13 8 -0.000373789 -0.000171696 -0.000116978 14 8 0.000015891 0.000017215 0.000042931 15 8 0.000077340 0.000033635 -0.000142835 16 8 -0.000241138 0.000027770 0.000000430 17 6 -0.000086743 -0.000055346 0.000137752 18 1 0.000010247 0.000050699 -0.000031769 19 1 -0.000000709 -0.000001899 -0.000029489 20 1 0.000022013 0.000071586 -0.000054438 21 6 0.000039679 -0.000025807 -0.000014582 22 1 0.000027134 -0.000001242 -0.000028090 23 1 0.000023188 -0.000052987 -0.000054199 24 1 0.000046211 -0.000035135 -0.000033000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543675 RMS 0.000147066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000394242 RMS 0.000078239 Search for a local minimum. Step number 13 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -3.29D-05 DEPred=-2.54D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.2711D+00 3.8569D-01 Trust test= 1.30D+00 RLast= 1.29D-01 DXMaxT set to 7.56D-01 ITU= 1 1 -1 1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00161 0.00236 0.00274 0.01104 0.01265 Eigenvalues --- 0.01295 0.01959 0.02288 0.02358 0.03147 Eigenvalues --- 0.03436 0.03724 0.04080 0.04325 0.04656 Eigenvalues --- 0.04947 0.04964 0.05587 0.05920 0.06194 Eigenvalues --- 0.06274 0.06468 0.08279 0.08720 0.10381 Eigenvalues --- 0.10461 0.11010 0.11023 0.11959 0.15700 Eigenvalues --- 0.15958 0.16004 0.16011 0.16042 0.16302 Eigenvalues --- 0.18556 0.19443 0.22940 0.24679 0.25030 Eigenvalues --- 0.25225 0.25622 0.25872 0.26751 0.28233 Eigenvalues --- 0.29794 0.30973 0.32269 0.32357 0.32452 Eigenvalues --- 0.32598 0.32624 0.32691 0.34142 0.36347 Eigenvalues --- 0.37153 0.37226 0.37232 0.37248 0.37458 Eigenvalues --- 0.40323 0.41355 0.46939 0.51311 0.78789 Eigenvalues --- 0.89458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.66974660D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08034 -0.01266 -0.00061 -0.11139 0.04431 Iteration 1 RMS(Cart)= 0.00410342 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93248 -0.00008 0.00028 -0.00051 -0.00023 2.93225 R2 2.94488 -0.00032 -0.00001 -0.00052 -0.00053 2.94435 R3 2.10465 0.00007 0.00015 0.00021 0.00036 2.10501 R4 2.84966 -0.00022 -0.00002 -0.00079 -0.00080 2.84886 R5 2.91640 -0.00006 0.00026 -0.00026 0.00000 2.91640 R6 2.07033 -0.00010 -0.00007 -0.00037 -0.00044 2.06990 R7 2.07833 0.00003 0.00000 0.00014 0.00014 2.07848 R8 2.93091 -0.00005 -0.00021 -0.00007 -0.00028 2.93063 R9 2.06915 0.00006 0.00008 0.00017 0.00025 2.06940 R10 2.08218 -0.00007 -0.00005 -0.00023 -0.00028 2.08190 R11 2.10212 -0.00013 -0.00013 -0.00043 -0.00055 2.10156 R12 2.84861 0.00003 -0.00012 0.00067 0.00055 2.84917 R13 2.28136 0.00039 0.00021 0.00030 0.00051 2.28187 R14 2.60223 -0.00007 -0.00029 -0.00027 -0.00056 2.60167 R15 2.27937 0.00005 -0.00017 0.00007 -0.00010 2.27927 R16 2.60395 0.00011 0.00013 0.00034 0.00047 2.60441 R17 2.74600 0.00000 0.00019 -0.00017 0.00003 2.74603 R18 2.74538 -0.00021 -0.00001 -0.00044 -0.00045 2.74493 R19 2.06992 0.00000 0.00017 -0.00007 0.00010 2.07003 R20 2.06781 -0.00001 0.00005 -0.00006 -0.00002 2.06780 R21 2.06846 -0.00006 0.00001 -0.00021 -0.00021 2.06826 R22 2.06733 -0.00001 0.00010 -0.00006 0.00004 2.06736 R23 2.06872 -0.00005 -0.00002 -0.00013 -0.00015 2.06857 R24 2.07031 -0.00003 -0.00001 -0.00011 -0.00012 2.07019 A1 1.56509 0.00002 -0.00008 0.00009 0.00002 1.56511 A2 1.97991 -0.00005 0.00002 -0.00069 -0.00067 1.97923 A3 2.02479 0.00003 -0.00028 0.00060 0.00031 2.02510 A4 1.94764 -0.00002 -0.00055 -0.00036 -0.00091 1.94673 A5 2.06421 -0.00002 0.00103 0.00029 0.00131 2.06552 A6 1.87255 0.00003 -0.00013 0.00001 -0.00012 1.87243 A7 1.57590 -0.00001 -0.00011 0.00005 -0.00005 1.57586 A8 1.99432 0.00002 0.00031 0.00019 0.00050 1.99482 A9 1.99263 -0.00003 -0.00023 -0.00072 -0.00095 1.99168 A10 2.01100 0.00005 0.00030 0.00056 0.00086 2.01186 A11 1.99169 -0.00004 -0.00038 -0.00038 -0.00076 1.99093 A12 1.88760 0.00001 0.00007 0.00023 0.00030 1.88790 A13 1.57533 -0.00008 0.00000 -0.00015 -0.00014 1.57519 A14 2.01369 0.00002 -0.00030 -0.00058 -0.00089 2.01280 A15 1.99825 0.00000 -0.00001 -0.00007 -0.00008 1.99816 A16 1.99726 0.00000 -0.00027 -0.00024 -0.00052 1.99674 A17 1.98734 0.00007 0.00017 0.00075 0.00092 1.98826 A18 1.88242 -0.00001 0.00033 0.00024 0.00057 1.88299 A19 1.56672 0.00007 0.00015 -0.00001 0.00015 1.56687 A20 1.95022 0.00004 0.00027 0.00043 0.00070 1.95092 A21 2.06507 -0.00014 -0.00152 -0.00058 -0.00209 2.06298 A22 1.98938 -0.00001 0.00046 0.00023 0.00068 1.99006 A23 1.98677 -0.00001 0.00012 -0.00025 -0.00013 1.98664 A24 1.89238 0.00005 0.00046 0.00016 0.00062 1.89299 A25 2.22296 -0.00011 -0.00054 -0.00046 -0.00101 2.22195 A26 1.93533 -0.00012 0.00041 -0.00024 0.00016 1.93549 A27 2.12424 0.00024 0.00022 0.00071 0.00092 2.12516 A28 2.25694 0.00013 0.00095 0.00025 0.00120 2.25814 A29 1.89455 -0.00022 -0.00116 -0.00022 -0.00138 1.89317 A30 2.13025 0.00010 0.00023 0.00000 0.00024 2.13049 A31 2.03431 0.00000 0.00038 -0.00047 -0.00009 2.03422 A32 2.04020 -0.00008 -0.00020 0.00006 -0.00014 2.04006 A33 1.78782 -0.00007 -0.00020 -0.00028 -0.00048 1.78734 A34 1.91022 -0.00001 0.00015 -0.00015 -0.00001 1.91021 A35 1.91596 -0.00009 0.00011 -0.00069 -0.00058 1.91538 A36 1.95482 0.00004 -0.00018 0.00031 0.00014 1.95496 A37 1.95732 0.00007 0.00006 0.00043 0.00050 1.95782 A38 1.93219 0.00005 0.00005 0.00029 0.00034 1.93253 A39 1.90509 -0.00003 0.00009 -0.00017 -0.00008 1.90501 A40 1.91952 -0.00008 -0.00004 -0.00039 -0.00043 1.91909 A41 1.78878 -0.00007 0.00002 -0.00024 -0.00022 1.78856 A42 1.93404 0.00005 0.00000 0.00023 0.00023 1.93427 A43 1.95406 0.00004 -0.00017 0.00020 0.00004 1.95410 A44 1.95669 0.00006 0.00010 0.00030 0.00040 1.95709 D1 -0.01186 0.00005 -0.00052 -0.00042 -0.00094 -0.01280 D2 -2.07165 -0.00001 -0.00088 -0.00113 -0.00201 -2.07366 D3 2.02585 -0.00001 -0.00105 -0.00099 -0.00204 2.02381 D4 1.96895 0.00002 -0.00116 -0.00090 -0.00206 1.96689 D5 -0.09084 -0.00004 -0.00152 -0.00160 -0.00313 -0.09397 D6 -2.27653 -0.00003 -0.00169 -0.00146 -0.00315 -2.27968 D7 -2.13448 0.00005 -0.00158 -0.00098 -0.00256 -2.13704 D8 2.08892 -0.00001 -0.00194 -0.00169 -0.00363 2.08529 D9 -0.09677 -0.00001 -0.00211 -0.00155 -0.00365 -0.10042 D10 0.01180 -0.00005 0.00052 0.00042 0.00094 0.01274 D11 2.03371 -0.00002 0.00113 0.00075 0.00188 2.03560 D12 -2.03342 -0.00004 0.00069 0.00087 0.00157 -2.03185 D13 -1.99858 0.00000 0.00064 0.00119 0.00183 -1.99675 D14 0.02333 0.00003 0.00125 0.00152 0.00277 0.02610 D15 2.23939 0.00001 0.00081 0.00165 0.00246 2.24185 D16 2.10031 0.00000 0.00045 0.00126 0.00172 2.10202 D17 -2.16097 0.00003 0.00107 0.00159 0.00266 -2.15831 D18 0.05509 0.00001 0.00063 0.00172 0.00235 0.05743 D19 -2.43578 -0.00002 -0.00242 0.00215 -0.00027 -2.43604 D20 0.66715 0.00008 -0.00046 0.00236 0.00190 0.66905 D21 2.01854 -0.00006 -0.00280 0.00143 -0.00136 2.01718 D22 -1.16172 0.00004 -0.00084 0.00165 0.00081 -1.16091 D23 -0.20200 -0.00004 -0.00273 0.00169 -0.00104 -0.20304 D24 2.90092 0.00006 -0.00077 0.00190 0.00113 2.90205 D25 0.01192 -0.00005 0.00053 0.00042 0.00095 0.01286 D26 -2.03685 -0.00001 0.00091 0.00092 0.00183 -2.03502 D27 2.04576 -0.00002 0.00071 0.00117 0.00189 2.04765 D28 2.05700 -0.00002 0.00090 0.00080 0.00170 2.05870 D29 0.00823 0.00002 0.00128 0.00130 0.00259 0.01081 D30 -2.19235 0.00001 0.00109 0.00156 0.00265 -2.18970 D31 -2.02663 0.00000 0.00092 0.00129 0.00221 -2.02442 D32 2.20779 0.00004 0.00131 0.00179 0.00309 2.21088 D33 0.00722 0.00004 0.00111 0.00204 0.00315 0.01037 D34 -0.01187 0.00005 -0.00052 -0.00042 -0.00094 -0.01281 D35 -1.99808 -0.00002 -0.00098 -0.00094 -0.00192 -2.00000 D36 2.10207 -0.00008 -0.00211 -0.00114 -0.00325 2.09881 D37 2.05137 0.00003 -0.00093 -0.00121 -0.00214 2.04923 D38 0.06515 -0.00004 -0.00139 -0.00173 -0.00312 0.06203 D39 -2.11788 -0.00010 -0.00252 -0.00193 -0.00445 -2.12233 D40 -2.05540 0.00007 -0.00055 -0.00044 -0.00099 -2.05639 D41 2.24157 0.00000 -0.00101 -0.00096 -0.00197 2.23960 D42 0.05853 -0.00005 -0.00214 -0.00116 -0.00330 0.05523 D43 1.98954 0.00000 -0.00634 0.00223 -0.00412 1.98542 D44 -1.20984 0.00003 -0.00570 0.00283 -0.00287 -1.21271 D45 0.18359 0.00000 -0.00574 0.00274 -0.00301 0.18058 D46 -3.01579 0.00003 -0.00510 0.00335 -0.00175 -3.01755 D47 -2.05027 -0.00003 -0.00682 0.00249 -0.00433 -2.05460 D48 1.03354 0.00001 -0.00618 0.00310 -0.00308 1.03046 D49 3.14155 -0.00009 -0.00108 -0.00315 -0.00424 3.13731 D50 -0.03617 -0.00001 0.00072 -0.00298 -0.00226 -0.03843 D51 -3.13881 -0.00005 -0.00055 -0.00162 -0.00216 -3.14098 D52 -0.04997 -0.00002 0.00008 -0.00105 -0.00098 -0.05095 D53 3.10858 0.00003 0.00055 0.00266 0.00321 3.11179 D54 -1.09776 0.00004 0.00030 0.00281 0.00311 -1.09465 D55 1.02626 0.00003 0.00053 0.00262 0.00316 1.02942 D56 -1.17615 0.00003 0.00036 0.00223 0.00260 -1.17355 D57 0.94913 0.00002 0.00040 0.00216 0.00256 0.95169 D58 3.03285 0.00003 0.00051 0.00220 0.00271 3.03556 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.014038 0.001800 NO RMS Displacement 0.004102 0.001200 NO Predicted change in Energy=-2.730543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191474 -0.519790 0.096764 2 6 0 1.731183 -0.425527 -0.070914 3 6 0 1.649451 1.114995 -0.027674 4 6 0 0.112124 1.034982 0.160132 5 1 0 -0.328011 -0.919435 -0.803928 6 1 0 2.109099 -0.847613 -1.008355 7 1 0 2.301514 -0.867995 0.758957 8 1 0 1.967548 1.626804 -0.942038 9 1 0 2.179632 1.576763 0.820505 10 1 0 -0.470198 1.453412 -0.689916 11 6 0 -0.297596 -1.310415 1.283538 12 6 0 -0.379663 1.671908 1.435151 13 8 0 -1.232716 -2.073527 1.319496 14 8 0 0.215088 2.364216 2.223658 15 8 0 0.505258 -1.095753 2.381161 16 8 0 -1.724149 1.399987 1.568732 17 6 0 0.140072 -1.797263 3.600229 18 1 0 0.930727 -1.491089 4.293804 19 1 0 -0.847847 -1.462728 3.931049 20 1 0 0.143363 -2.876900 3.420652 21 6 0 -2.388518 1.933447 2.745147 22 1 0 -1.999282 1.431311 3.635760 23 1 0 -2.228349 3.014555 2.806643 24 1 0 -3.438265 1.681675 2.558716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551678 0.000000 3 C 2.194015 1.543294 0.000000 4 C 1.558085 2.192674 1.550821 0.000000 5 H 1.113924 2.240878 2.941400 2.223258 0.000000 6 H 2.237419 1.095342 2.241616 2.982857 2.446723 7 H 2.238753 1.099883 2.230745 2.961982 3.059356 8 H 2.973452 2.242050 1.095078 2.237773 3.431035 9 H 2.978609 2.237163 1.101694 2.237009 3.893336 10 H 2.224905 2.959671 2.246331 1.112100 2.379836 11 C 1.507551 2.594901 3.375334 2.632641 2.123983 12 C 2.630782 3.335136 2.562677 1.507714 3.425084 13 O 2.436697 3.665221 4.504268 3.579881 2.580572 14 O 3.583535 3.917432 2.947278 2.456747 4.499289 15 O 2.376691 2.822191 3.463967 3.102830 3.297001 16 O 3.085748 4.237954 3.743115 2.342921 3.599782 17 C 3.729456 4.229726 4.890925 4.456081 4.515117 18 H 4.370934 4.563652 5.097393 4.913084 5.281864 19 H 4.083021 4.872668 5.343467 4.623842 4.794310 20 H 4.075109 4.552080 5.485843 5.092620 4.679844 21 C 4.437190 5.519682 4.966245 3.707122 4.998055 22 H 4.596814 5.577064 5.180160 4.085964 5.294335 23 H 5.068588 5.982674 5.165173 4.049759 5.667785 24 H 4.907409 6.170774 5.735451 4.333207 5.267526 6 7 8 9 10 6 H 0.000000 7 H 1.777873 0.000000 8 H 2.479350 3.037917 0.000000 9 H 3.037648 2.448568 1.775962 0.000000 10 H 3.471152 3.894939 2.456876 3.052571 0.000000 11 C 3.355464 2.688176 4.325659 3.832344 3.400449 12 C 4.302632 3.754604 3.341027 2.633787 2.138188 13 O 4.253174 3.776016 5.389683 5.021726 4.130190 14 O 4.934474 4.116517 3.692767 2.539361 3.128594 15 O 3.758017 2.431039 4.538089 3.518737 4.108682 16 O 5.136815 4.690995 4.470351 3.978769 2.583938 17 C 5.100779 3.688928 5.974620 4.823973 5.417071 18 H 5.469508 3.842193 6.181448 4.799509 5.955682 19 H 5.789612 4.509362 6.420174 5.299021 5.477208 20 H 5.253401 3.972145 6.530242 5.544571 6.002069 21 C 6.484723 5.812867 5.715302 4.969855 3.963589 22 H 6.606065 5.662124 6.060544 5.040847 4.588035 23 H 6.948670 6.307684 5.795172 5.044035 4.213572 24 H 7.063607 6.533377 6.440583 5.881595 4.406261 11 12 13 14 15 11 C 0.000000 12 C 2.987302 0.000000 13 O 1.207511 3.843092 0.000000 14 O 3.827478 1.206136 4.754704 0.000000 15 O 1.376747 3.055809 2.259144 3.475685 0.000000 16 O 3.076145 1.378197 3.516948 2.262588 3.443692 17 C 2.407412 4.122236 2.676305 4.383888 1.453136 18 H 3.256244 4.460221 3.723739 4.434075 1.998880 19 H 2.708374 4.034184 2.709503 4.323252 2.089909 20 H 2.686182 4.990733 2.637017 5.376544 2.093799 21 C 4.126851 2.412465 4.407289 2.690033 4.205054 22 H 3.993213 2.742942 4.270432 2.787073 3.772637 23 H 4.975242 2.664833 5.393651 2.594840 4.954622 24 H 4.521337 3.258457 4.527875 3.731637 4.826697 16 17 18 19 20 16 O 0.000000 17 C 4.221932 0.000000 18 H 4.778359 1.095411 0.000000 19 H 3.813605 1.094231 1.815413 0.000000 20 H 5.020853 1.094475 1.817363 1.800801 0.000000 21 C 1.452556 4.587279 5.014297 3.913315 5.477788 22 H 2.085494 3.873214 4.190274 3.128651 4.816417 23 H 2.096062 5.421512 5.700197 4.818313 6.380538 24 H 1.999403 5.098260 5.671425 4.298934 5.861023 21 22 23 24 21 C 0.000000 22 H 1.094001 0.000000 23 H 1.094638 1.801824 0.000000 24 H 1.095498 1.814767 1.817123 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.039295 -0.814113 0.848303 2 6 0 1.719998 -1.800337 -0.137451 3 6 0 0.351167 -2.436936 -0.458078 4 6 0 -0.344700 -1.444322 0.509152 5 1 0 1.318532 -0.988882 1.912403 6 1 0 2.450035 -2.471061 0.328325 7 1 0 2.201466 -1.314260 -0.998648 8 1 0 0.247171 -3.490300 -0.177357 9 1 0 0.034303 -2.333713 -1.508160 10 1 0 -0.807140 -1.927163 1.397848 11 6 0 1.246631 0.652162 0.565886 12 6 0 -1.381035 -0.572961 -0.154127 13 8 0 1.452015 1.530271 1.368896 14 8 0 -1.853087 -0.652908 -1.261168 15 8 0 1.220218 0.899962 -0.788119 16 8 0 -1.810189 0.366638 0.758236 17 6 0 1.403136 2.281654 -1.199303 18 1 0 1.374076 2.207888 -2.291841 19 1 0 0.582439 2.890085 -0.807374 20 1 0 2.367084 2.651084 -0.835709 21 6 0 -2.819418 1.308356 0.305972 22 1 0 -2.384624 1.961871 -0.456073 23 1 0 -3.683523 0.767217 -0.092430 24 1 0 -3.061916 1.854496 1.224144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0523989 0.9064361 0.6472976 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5150307328 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000270 -0.000460 -0.003166 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.269789634872 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 0.9935 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 0.000058506 0.000097283 0.000051955 2 6 0.000004226 -0.000005334 -0.000124430 3 6 0.000049097 0.000019483 0.000096759 4 6 -0.000090969 -0.000116209 -0.000031564 5 1 -0.000013262 -0.000003955 -0.000070854 6 1 0.000005118 -0.000007657 0.000027223 7 1 0.000023096 -0.000007815 0.000037611 8 1 0.000004445 0.000029804 -0.000021498 9 1 -0.000011574 0.000005283 -0.000047186 10 1 0.000020331 0.000016894 0.000045395 11 6 -0.000124803 0.000016613 0.000028096 12 6 0.000083773 -0.000041751 0.000066396 13 8 -0.000008553 -0.000013633 0.000004609 14 8 -0.000018928 -0.000008590 -0.000044644 15 8 0.000056053 0.000017039 -0.000077140 16 8 -0.000039984 0.000053689 -0.000049194 17 6 -0.000013407 -0.000019579 0.000123667 18 1 -0.000013750 0.000007232 -0.000004451 19 1 -0.000002511 -0.000017845 -0.000013125 20 1 0.000016977 0.000009673 -0.000006310 21 6 0.000030020 -0.000033378 0.000030485 22 1 0.000005888 0.000022600 -0.000003692 23 1 -0.000008438 -0.000006416 -0.000011902 24 1 -0.000011350 -0.000013429 -0.000006206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124803 RMS 0.000045727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000096804 RMS 0.000025474 Search for a local minimum. Step number 14 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -2.94D-06 DEPred=-2.73D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 1.2711D+00 5.9722D-02 Trust test= 1.08D+00 RLast= 1.99D-02 DXMaxT set to 7.56D-01 ITU= 1 1 1 -1 1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00223 0.00274 0.01056 0.01143 Eigenvalues --- 0.01295 0.01939 0.02296 0.02359 0.03146 Eigenvalues --- 0.03482 0.03729 0.04257 0.04586 0.04688 Eigenvalues --- 0.04947 0.04978 0.05508 0.05926 0.06203 Eigenvalues --- 0.06240 0.06471 0.08281 0.08904 0.10384 Eigenvalues --- 0.10466 0.11015 0.11026 0.11911 0.15552 Eigenvalues --- 0.15922 0.16001 0.16011 0.16059 0.16303 Eigenvalues --- 0.18336 0.19480 0.23201 0.24671 0.24994 Eigenvalues --- 0.25317 0.25663 0.25935 0.26609 0.28282 Eigenvalues --- 0.30406 0.30763 0.31937 0.32339 0.32378 Eigenvalues --- 0.32606 0.32639 0.32710 0.34505 0.36320 Eigenvalues --- 0.37189 0.37226 0.37233 0.37248 0.37459 Eigenvalues --- 0.40407 0.41222 0.48445 0.51615 0.78738 Eigenvalues --- 0.88972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.19053487D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12006 -0.05149 -0.08010 0.00069 0.01084 Iteration 1 RMS(Cart)= 0.00284969 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93225 0.00005 -0.00001 0.00019 0.00018 2.93243 R2 2.94435 -0.00010 0.00011 -0.00029 -0.00018 2.94417 R3 2.10501 0.00006 0.00009 0.00023 0.00031 2.10533 R4 2.84886 0.00007 -0.00010 0.00023 0.00013 2.84898 R5 2.91640 0.00002 0.00003 0.00014 0.00017 2.91657 R6 2.06990 -0.00002 -0.00008 -0.00010 -0.00018 2.06972 R7 2.07848 0.00004 0.00004 0.00014 0.00019 2.07866 R8 2.93063 0.00003 -0.00011 0.00018 0.00007 2.93069 R9 2.06940 0.00003 0.00003 0.00013 0.00016 2.06955 R10 2.08190 -0.00004 -0.00003 -0.00015 -0.00019 2.08171 R11 2.10156 -0.00004 -0.00011 -0.00016 -0.00027 2.10129 R12 2.84917 -0.00004 0.00002 0.00000 0.00002 2.84919 R13 2.28187 0.00002 0.00009 -0.00004 0.00005 2.28191 R14 2.60167 0.00004 -0.00002 -0.00008 -0.00010 2.60157 R15 2.27927 -0.00004 -0.00004 -0.00011 -0.00015 2.27912 R16 2.60441 0.00001 0.00012 0.00006 0.00018 2.60459 R17 2.74603 0.00010 0.00006 0.00023 0.00029 2.74632 R18 2.74493 -0.00001 -0.00006 -0.00001 -0.00007 2.74486 R19 2.07003 -0.00001 0.00001 0.00000 0.00001 2.07004 R20 2.06780 -0.00001 -0.00001 0.00000 -0.00001 2.06779 R21 2.06826 -0.00001 -0.00004 -0.00001 -0.00005 2.06821 R22 2.06736 -0.00001 0.00001 0.00000 0.00001 2.06737 R23 2.06857 -0.00001 -0.00003 -0.00001 -0.00003 2.06853 R24 2.07019 0.00002 -0.00006 0.00007 0.00002 2.07021 A1 1.56511 0.00001 -0.00003 0.00002 -0.00002 1.56509 A2 1.97923 -0.00002 -0.00018 -0.00019 -0.00037 1.97887 A3 2.02510 0.00003 0.00016 0.00024 0.00040 2.02550 A4 1.94673 0.00000 -0.00010 -0.00021 -0.00031 1.94642 A5 2.06552 -0.00005 0.00017 -0.00006 0.00011 2.06563 A6 1.87243 0.00002 -0.00003 0.00015 0.00012 1.87255 A7 1.57586 -0.00002 -0.00001 -0.00003 -0.00004 1.57582 A8 1.99482 0.00001 0.00014 0.00010 0.00023 1.99506 A9 1.99168 0.00000 -0.00019 -0.00005 -0.00024 1.99144 A10 2.01186 0.00003 0.00013 0.00020 0.00033 2.01220 A11 1.99093 -0.00002 -0.00015 -0.00016 -0.00032 1.99062 A12 1.88790 -0.00001 0.00007 -0.00005 0.00002 1.88791 A13 1.57519 -0.00002 0.00003 -0.00012 -0.00010 1.57509 A14 2.01280 0.00002 -0.00022 0.00009 -0.00013 2.01267 A15 1.99816 0.00001 -0.00002 0.00018 0.00016 1.99832 A16 1.99674 0.00000 -0.00012 -0.00011 -0.00023 1.99651 A17 1.98826 0.00001 0.00014 0.00013 0.00027 1.98853 A18 1.88299 -0.00002 0.00016 -0.00014 0.00002 1.88301 A19 1.56687 0.00003 0.00000 0.00012 0.00012 1.56699 A20 1.95092 0.00001 0.00032 0.00019 0.00050 1.95142 A21 2.06298 -0.00002 -0.00063 0.00007 -0.00056 2.06242 A22 1.99006 -0.00001 0.00023 -0.00005 0.00018 1.99025 A23 1.98664 -0.00001 -0.00016 -0.00005 -0.00022 1.98642 A24 1.89299 0.00001 0.00021 -0.00022 0.00000 1.89299 A25 2.22195 0.00004 -0.00026 0.00014 -0.00012 2.22183 A26 1.93549 -0.00007 0.00014 -0.00026 -0.00011 1.93538 A27 2.12516 0.00003 0.00012 0.00012 0.00024 2.12540 A28 2.25814 0.00000 0.00027 0.00010 0.00037 2.25851 A29 1.89317 -0.00003 -0.00026 -0.00024 -0.00050 1.89267 A30 2.13049 0.00003 0.00002 0.00010 0.00012 2.13061 A31 2.03422 0.00007 0.00003 0.00019 0.00023 2.03445 A32 2.04006 0.00000 0.00003 -0.00002 0.00001 2.04007 A33 1.78734 0.00000 -0.00002 -0.00008 -0.00010 1.78724 A34 1.91021 0.00001 0.00005 0.00002 0.00007 1.91028 A35 1.91538 -0.00002 -0.00005 -0.00019 -0.00025 1.91514 A36 1.95496 0.00001 -0.00004 0.00011 0.00007 1.95503 A37 1.95782 0.00000 0.00004 0.00009 0.00012 1.95794 A38 1.93253 0.00000 0.00002 0.00004 0.00007 1.93260 A39 1.90501 0.00002 0.00002 0.00012 0.00014 1.90515 A40 1.91909 -0.00001 -0.00002 -0.00013 -0.00015 1.91894 A41 1.78856 -0.00001 -0.00001 -0.00009 -0.00010 1.78846 A42 1.93427 0.00000 0.00003 -0.00002 0.00001 1.93428 A43 1.95410 0.00001 -0.00006 0.00009 0.00003 1.95413 A44 1.95709 0.00000 0.00004 0.00002 0.00006 1.95715 D1 -0.01280 0.00001 -0.00019 -0.00083 -0.00102 -0.01383 D2 -2.07366 -0.00002 -0.00036 -0.00107 -0.00144 -2.07509 D3 2.02381 -0.00002 -0.00041 -0.00104 -0.00145 2.02236 D4 1.96689 0.00001 -0.00035 -0.00110 -0.00144 1.96545 D5 -0.09397 -0.00001 -0.00052 -0.00133 -0.00185 -0.09582 D6 -2.27968 -0.00001 -0.00057 -0.00130 -0.00187 -2.28155 D7 -2.13704 0.00005 -0.00041 -0.00085 -0.00126 -2.13830 D8 2.08529 0.00002 -0.00059 -0.00109 -0.00167 2.08362 D9 -0.10042 0.00002 -0.00063 -0.00106 -0.00169 -0.10211 D10 0.01274 -0.00001 0.00019 0.00083 0.00102 0.01376 D11 2.03560 -0.00001 0.00050 0.00087 0.00137 2.03696 D12 -2.03185 -0.00001 0.00055 0.00080 0.00135 -2.03050 D13 -1.99675 0.00001 0.00041 0.00107 0.00148 -1.99527 D14 0.02610 0.00001 0.00073 0.00111 0.00183 0.02794 D15 2.24185 0.00001 0.00077 0.00104 0.00181 2.24366 D16 2.10202 0.00002 0.00041 0.00111 0.00151 2.10353 D17 -2.15831 0.00002 0.00072 0.00114 0.00186 -2.15645 D18 0.05743 0.00002 0.00077 0.00107 0.00184 0.05927 D19 -2.43604 0.00001 0.00122 0.00086 0.00208 -2.43396 D20 0.66905 0.00001 0.00135 0.00101 0.00236 0.67140 D21 2.01718 0.00000 0.00104 0.00071 0.00175 2.01894 D22 -1.16091 0.00000 0.00117 0.00086 0.00203 -1.15888 D23 -0.20304 0.00001 0.00107 0.00092 0.00199 -0.20105 D24 2.90205 0.00002 0.00120 0.00107 0.00227 2.90432 D25 0.01286 -0.00001 0.00019 0.00084 0.00103 0.01389 D26 -2.03502 0.00000 0.00037 0.00100 0.00137 -2.03365 D27 2.04765 0.00000 0.00035 0.00096 0.00131 2.04896 D28 2.05870 0.00000 0.00037 0.00098 0.00136 2.06005 D29 0.01081 0.00001 0.00056 0.00114 0.00170 0.01251 D30 -2.18970 0.00000 0.00054 0.00111 0.00164 -2.18806 D31 -2.02442 0.00000 0.00044 0.00094 0.00139 -2.02303 D32 2.21088 0.00001 0.00063 0.00111 0.00173 2.21262 D33 0.01037 0.00000 0.00061 0.00107 0.00168 0.01204 D34 -0.01281 0.00001 -0.00019 -0.00083 -0.00102 -0.01383 D35 -2.00000 -0.00002 -0.00059 -0.00109 -0.00168 -2.00168 D36 2.09881 -0.00001 -0.00094 -0.00071 -0.00165 2.09717 D37 2.04923 0.00001 -0.00045 -0.00082 -0.00128 2.04795 D38 0.06203 -0.00001 -0.00085 -0.00108 -0.00193 0.06010 D39 -2.12233 0.00000 -0.00121 -0.00070 -0.00190 -2.12424 D40 -2.05639 0.00000 -0.00022 -0.00100 -0.00122 -2.05761 D41 2.23960 -0.00002 -0.00061 -0.00126 -0.00187 2.23773 D42 0.05523 -0.00001 -0.00097 -0.00087 -0.00184 0.05339 D43 1.98542 0.00001 -0.00222 0.00129 -0.00093 1.98450 D44 -1.21271 0.00000 -0.00164 0.00048 -0.00117 -1.21387 D45 0.18058 0.00000 -0.00175 0.00114 -0.00061 0.17997 D46 -3.01755 -0.00002 -0.00117 0.00032 -0.00085 -3.01840 D47 -2.05460 0.00001 -0.00211 0.00141 -0.00069 -2.05529 D48 1.03046 0.00000 -0.00153 0.00060 -0.00093 1.02953 D49 3.13731 0.00001 -0.00014 0.00087 0.00073 3.13804 D50 -0.03843 0.00001 -0.00003 0.00101 0.00098 -0.03745 D51 -3.14098 0.00000 -0.00049 -0.00027 -0.00076 3.14145 D52 -0.05095 -0.00002 0.00005 -0.00101 -0.00097 -0.05191 D53 3.11179 0.00003 0.00055 0.00278 0.00333 3.11511 D54 -1.09465 0.00004 0.00052 0.00287 0.00338 -1.09127 D55 1.02942 0.00003 0.00054 0.00281 0.00335 1.03277 D56 -1.17355 0.00003 0.00044 0.00234 0.00279 -1.17076 D57 0.95169 0.00003 0.00047 0.00232 0.00279 0.95448 D58 3.03556 0.00002 0.00050 0.00223 0.00274 3.03830 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.012443 0.001800 NO RMS Displacement 0.002850 0.001200 NO Predicted change in Energy=-5.834070D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191725 -0.519626 0.096401 2 6 0 1.731563 -0.425297 -0.070939 3 6 0 1.649520 1.115341 -0.029350 4 6 0 0.112322 1.035052 0.159670 5 1 0 -0.327292 -0.919035 -0.804870 6 1 0 2.110067 -0.848590 -1.007489 7 1 0 2.301542 -0.866521 0.759966 8 1 0 1.966569 1.626099 -0.944765 9 1 0 2.180364 1.578305 0.817633 10 1 0 -0.470840 1.453794 -0.689462 11 6 0 -0.298176 -1.310404 1.282815 12 6 0 -0.378197 1.671325 1.435515 13 8 0 -1.232307 -2.074827 1.317481 14 8 0 0.217088 2.362759 2.224266 15 8 0 0.502422 -1.093691 2.381617 16 8 0 -1.722868 1.399884 1.569164 17 6 0 0.137113 -1.795694 3.600544 18 1 0 0.924143 -1.484599 4.296059 19 1 0 -0.853517 -1.465917 3.928011 20 1 0 0.146563 -2.875444 3.422025 21 6 0 -2.386507 1.931749 2.746664 22 1 0 -1.995259 1.430042 3.636642 23 1 0 -2.228039 3.013089 2.808195 24 1 0 -3.436063 1.678227 2.561476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551773 0.000000 3 C 2.194105 1.543382 0.000000 4 C 1.557989 2.192656 1.550856 0.000000 5 H 1.114090 2.240830 2.940732 2.223073 0.000000 6 H 2.237594 1.095248 2.241849 2.983514 2.446782 7 H 2.238745 1.099981 2.230680 2.961252 3.059778 8 H 2.972917 2.242104 1.095161 2.237710 3.429151 9 H 2.979291 2.237276 1.101595 2.237149 3.893272 10 H 2.225075 2.960428 2.246381 1.111957 2.379967 11 C 1.507618 2.595362 3.376320 2.632703 2.124252 12 C 2.630267 3.334114 2.562535 1.507724 3.425183 13 O 2.436710 3.665131 4.505115 3.580488 2.580558 14 O 3.582819 3.915975 2.947321 2.456896 4.499132 15 O 2.376614 2.823573 3.465317 3.101737 3.297367 16 O 3.085323 4.237253 3.742888 2.342583 3.600146 17 C 3.729659 4.230845 4.892611 4.455710 4.515737 18 H 4.370896 4.565602 5.098532 4.910947 5.282559 19 H 4.082797 4.874128 5.346849 4.624725 4.793345 20 H 4.075744 4.551509 5.486095 5.092750 4.681743 21 C 4.436261 5.518428 4.966114 3.706852 4.998072 22 H 4.595368 5.574732 5.179088 4.085003 5.294082 23 H 5.068448 5.982505 5.166099 4.050260 5.668216 24 H 4.905915 6.169180 5.735188 4.332826 5.267116 6 7 8 9 10 6 H 0.000000 7 H 1.777887 0.000000 8 H 2.479640 3.038334 0.000000 9 H 3.037406 2.448507 1.775962 0.000000 10 H 3.473212 3.894972 2.456793 3.052167 0.000000 11 C 3.355354 2.688668 4.325995 3.834605 3.400070 12 C 4.302290 3.752070 3.341513 2.633755 2.138090 13 O 4.252130 3.776098 5.389566 5.024096 4.130232 14 O 4.933597 4.113073 3.694064 2.539377 3.128781 15 O 3.759074 2.432733 4.539361 3.521519 4.107121 16 O 5.136747 4.689058 4.470230 3.978926 2.582996 17 C 5.101326 3.690122 5.976238 4.827353 5.415989 18 H 5.471613 3.844893 6.182988 4.801970 5.952777 19 H 5.789912 4.511117 6.423192 5.305296 5.476514 20 H 5.252055 3.970675 6.530327 5.545726 6.002317 21 C 6.484068 5.809913 5.715710 4.970150 3.962976 22 H 6.604076 5.657912 6.060017 5.040299 4.586893 23 H 6.949186 6.305848 5.796826 5.045291 4.213401 24 H 7.062710 6.530030 6.440876 5.881770 4.405850 11 12 13 14 15 11 C 0.000000 12 C 2.986708 0.000000 13 O 1.207537 3.844099 0.000000 14 O 3.826741 1.206057 4.755542 0.000000 15 O 1.376694 3.052198 2.259269 3.471775 0.000000 16 O 3.075289 1.378290 3.518183 2.262679 3.439464 17 C 2.407665 4.119845 2.676865 4.381013 1.453287 18 H 3.256385 4.454061 3.724322 4.426558 1.998937 19 H 2.707332 4.034942 2.707235 4.325240 2.090086 20 H 2.687631 4.989460 2.640336 5.373860 2.093735 21 C 4.124989 2.412518 4.407652 2.690237 4.199102 22 H 3.991320 2.741909 4.271383 2.785542 3.765996 23 H 4.974309 2.665802 5.394498 2.596642 4.950054 24 H 4.518099 3.258586 4.526530 3.731997 4.819496 16 17 18 19 20 16 O 0.000000 17 C 4.218739 0.000000 18 H 4.771045 1.095416 0.000000 19 H 3.812184 1.094227 1.815456 0.000000 20 H 5.020587 1.094449 1.817420 1.800819 0.000000 21 C 1.452516 4.581659 5.003245 3.910214 5.475551 22 H 2.085563 3.867000 4.177663 3.126508 4.813593 23 H 2.095907 5.417210 5.690272 4.817136 6.378899 24 H 1.999299 5.090714 5.658943 4.292156 5.857616 21 22 23 24 21 C 0.000000 22 H 1.094004 0.000000 23 H 1.094621 1.801819 0.000000 24 H 1.095507 1.814798 1.817154 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.042041 -0.812281 0.846988 2 6 0 1.723508 -1.796904 -0.139988 3 6 0 0.355713 -2.437459 -0.457561 4 6 0 -0.340970 -1.445421 0.509728 5 1 0 1.323149 -0.987241 1.910738 6 1 0 2.456695 -2.465208 0.324098 7 1 0 2.201395 -1.309451 -1.002526 8 1 0 0.254933 -3.490742 -0.175042 9 1 0 0.036817 -2.336648 -1.507158 10 1 0 -0.802097 -1.928303 1.398905 11 6 0 1.245712 0.654695 0.565191 12 6 0 -1.379013 -0.576044 -0.153510 13 8 0 1.452117 1.532392 1.368429 14 8 0 -1.851361 -0.656685 -1.260287 15 8 0 1.213973 0.903547 -0.788453 16 8 0 -1.809503 0.362554 0.759394 17 6 0 1.393823 2.285825 -1.199556 18 1 0 1.357190 2.213040 -2.291937 19 1 0 0.575820 2.893786 -0.801325 20 1 0 2.360243 2.654805 -0.842198 21 6 0 -2.819818 1.303249 0.307553 22 1 0 -2.386677 1.955973 -0.456113 23 1 0 -3.684292 0.761108 -0.088632 24 1 0 -3.060961 1.850448 1.225463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0519494 0.9073592 0.6475532 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5458494466 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000093 -0.000525 -0.001089 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.269790434088 A.U. after 9 cycles NFock= 8 Conv=0.97D-08 -V/T= 0.9935 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 0.000067906 0.000055580 -0.000036710 2 6 -0.000033944 0.000012067 -0.000006329 3 6 0.000020438 -0.000042171 0.000014354 4 6 -0.000016423 -0.000079614 0.000038920 5 1 0.000011002 -0.000003179 0.000003434 6 1 0.000003556 -0.000004516 -0.000001955 7 1 0.000002189 0.000000425 0.000001797 8 1 0.000001952 0.000011029 0.000009000 9 1 -0.000003614 0.000011564 -0.000016600 10 1 -0.000005235 0.000018753 -0.000009247 11 6 -0.000130326 0.000013508 -0.000024802 12 6 -0.000023361 -0.000054422 0.000001611 13 8 0.000047681 0.000014717 0.000022083 14 8 0.000016821 0.000027215 0.000008609 15 8 0.000062721 -0.000050455 -0.000009171 16 8 -0.000005770 0.000058144 -0.000022527 17 6 -0.000015050 0.000035883 0.000035298 18 1 -0.000016334 0.000001426 -0.000009729 19 1 -0.000004752 -0.000022033 -0.000008815 20 1 0.000020203 0.000013297 -0.000007088 21 6 0.000022618 -0.000034991 0.000025417 22 1 0.000002843 0.000024962 -0.000001292 23 1 -0.000011858 -0.000001839 -0.000009342 24 1 -0.000013261 -0.000005351 0.000003085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130326 RMS 0.000030242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053143 RMS 0.000014491 Search for a local minimum. Step number 15 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -7.99D-07 DEPred=-5.83D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.35D-02 DXMaxT set to 7.56D-01 ITU= 0 1 1 1 -1 1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00191 0.00268 0.00589 0.01180 Eigenvalues --- 0.01295 0.01972 0.02301 0.02356 0.03151 Eigenvalues --- 0.03482 0.03744 0.04279 0.04523 0.04786 Eigenvalues --- 0.04943 0.04977 0.05828 0.05908 0.06194 Eigenvalues --- 0.06237 0.06468 0.08281 0.08758 0.10383 Eigenvalues --- 0.10467 0.10977 0.11029 0.12262 0.15621 Eigenvalues --- 0.15919 0.15999 0.16023 0.16159 0.16309 Eigenvalues --- 0.19186 0.19552 0.23426 0.24787 0.25109 Eigenvalues --- 0.25358 0.25658 0.25956 0.26967 0.28308 Eigenvalues --- 0.30453 0.31254 0.32157 0.32362 0.32556 Eigenvalues --- 0.32619 0.32696 0.33729 0.34698 0.36349 Eigenvalues --- 0.37195 0.37228 0.37238 0.37274 0.37440 Eigenvalues --- 0.40655 0.42115 0.48756 0.51743 0.79606 Eigenvalues --- 0.90691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.14272706D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.89876 -0.82782 -0.11773 0.04349 0.00331 Iteration 1 RMS(Cart)= 0.00457687 RMS(Int)= 0.00001529 Iteration 2 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93243 -0.00003 0.00011 -0.00015 -0.00004 2.93239 R2 2.94417 -0.00004 -0.00031 -0.00008 -0.00039 2.94378 R3 2.10533 -0.00001 0.00027 -0.00002 0.00025 2.10558 R4 2.84898 0.00001 0.00006 -0.00005 0.00001 2.84900 R5 2.91657 -0.00002 0.00011 -0.00011 0.00001 2.91657 R6 2.06972 0.00000 -0.00017 -0.00001 -0.00018 2.06954 R7 2.07866 0.00000 0.00016 0.00000 0.00017 2.07883 R8 2.93069 0.00002 0.00010 -0.00001 0.00009 2.93079 R9 2.06955 0.00000 0.00015 0.00000 0.00015 2.06970 R10 2.08171 -0.00001 -0.00018 -0.00006 -0.00024 2.08147 R11 2.10129 0.00002 -0.00024 0.00007 -0.00017 2.10112 R12 2.84919 0.00001 0.00006 0.00009 0.00015 2.84934 R13 2.28191 -0.00005 0.00005 -0.00002 0.00003 2.28195 R14 2.60157 0.00002 -0.00011 0.00010 -0.00001 2.60156 R15 2.27912 0.00003 -0.00011 0.00007 -0.00004 2.27907 R16 2.60459 0.00000 0.00014 0.00003 0.00016 2.60475 R17 2.74632 0.00000 0.00022 0.00001 0.00023 2.74655 R18 2.74486 0.00001 -0.00010 0.00002 -0.00007 2.74478 R19 2.07004 -0.00002 0.00000 -0.00006 -0.00006 2.06998 R20 2.06779 0.00000 -0.00001 -0.00001 -0.00002 2.06778 R21 2.06821 -0.00001 -0.00005 -0.00007 -0.00011 2.06809 R22 2.06737 -0.00001 0.00000 -0.00003 -0.00003 2.06734 R23 2.06853 0.00000 -0.00003 -0.00003 -0.00006 2.06848 R24 2.07021 0.00001 0.00003 0.00001 0.00004 2.07025 A1 1.56509 0.00002 0.00001 0.00009 0.00011 1.56520 A2 1.97887 -0.00001 -0.00033 -0.00016 -0.00049 1.97838 A3 2.02550 0.00000 0.00034 -0.00005 0.00029 2.02580 A4 1.94642 0.00001 -0.00029 0.00013 -0.00016 1.94626 A5 2.06563 -0.00002 0.00008 0.00000 0.00007 2.06570 A6 1.87255 0.00001 0.00013 -0.00001 0.00012 1.87267 A7 1.57582 0.00000 -0.00003 -0.00005 -0.00007 1.57575 A8 1.99506 0.00000 0.00018 0.00011 0.00029 1.99535 A9 1.99144 0.00000 -0.00022 -0.00010 -0.00032 1.99112 A10 2.01220 0.00001 0.00033 0.00009 0.00043 2.01262 A11 1.99062 0.00000 -0.00028 -0.00011 -0.00039 1.99023 A12 1.88791 0.00000 0.00001 0.00003 0.00004 1.88796 A13 1.57509 0.00000 -0.00013 0.00005 -0.00007 1.57502 A14 2.01267 0.00000 -0.00008 -0.00007 -0.00015 2.01252 A15 1.99832 0.00001 0.00015 0.00018 0.00033 1.99866 A16 1.99651 0.00000 -0.00019 -0.00014 -0.00032 1.99619 A17 1.98853 0.00000 0.00028 0.00007 0.00035 1.98888 A18 1.88301 -0.00001 -0.00003 -0.00008 -0.00011 1.88290 A19 1.56699 -0.00001 0.00012 -0.00010 0.00002 1.56701 A20 1.95142 0.00000 0.00036 0.00029 0.00065 1.95207 A21 2.06242 0.00002 -0.00029 0.00011 -0.00018 2.06224 A22 1.99025 0.00000 0.00007 0.00000 0.00007 1.99032 A23 1.98642 0.00000 -0.00013 -0.00021 -0.00034 1.98608 A24 1.89299 -0.00001 -0.00009 -0.00008 -0.00017 1.89283 A25 2.22183 0.00005 -0.00004 0.00008 0.00004 2.22188 A26 1.93538 -0.00004 -0.00022 -0.00006 -0.00028 1.93510 A27 2.12540 -0.00001 0.00027 -0.00003 0.00024 2.12564 A28 2.25851 -0.00003 0.00026 -0.00014 0.00012 2.25862 A29 1.89267 0.00004 -0.00041 0.00022 -0.00018 1.89249 A30 2.13061 -0.00001 0.00013 -0.00008 0.00005 2.13067 A31 2.03445 0.00000 0.00016 0.00000 0.00015 2.03460 A32 2.04007 0.00000 -0.00002 0.00000 -0.00002 2.04005 A33 1.78724 0.00000 -0.00013 0.00001 -0.00012 1.78712 A34 1.91028 0.00002 0.00002 0.00026 0.00028 1.91056 A35 1.91514 -0.00003 -0.00028 -0.00031 -0.00059 1.91455 A36 1.95503 0.00001 0.00012 0.00007 0.00019 1.95522 A37 1.95794 0.00000 0.00015 -0.00003 0.00012 1.95806 A38 1.93260 0.00000 0.00009 0.00000 0.00008 1.93268 A39 1.90515 0.00002 0.00009 0.00024 0.00033 1.90548 A40 1.91894 -0.00001 -0.00018 -0.00012 -0.00030 1.91864 A41 1.78846 0.00001 -0.00013 0.00006 -0.00008 1.78838 A42 1.93428 -0.00001 0.00003 -0.00007 -0.00004 1.93424 A43 1.95413 0.00000 0.00009 0.00001 0.00010 1.95423 A44 1.95715 -0.00001 0.00008 -0.00010 -0.00001 1.95714 D1 -0.01383 0.00000 -0.00080 -0.00012 -0.00091 -0.01474 D2 -2.07509 -0.00001 -0.00120 -0.00023 -0.00143 -2.07652 D3 2.02236 -0.00001 -0.00117 -0.00029 -0.00146 2.02090 D4 1.96545 0.00001 -0.00117 0.00004 -0.00113 1.96431 D5 -0.09582 0.00000 -0.00158 -0.00007 -0.00164 -0.09747 D6 -2.28155 0.00000 -0.00155 -0.00013 -0.00168 -2.28323 D7 -2.13830 0.00001 -0.00099 -0.00015 -0.00114 -2.13944 D8 2.08362 0.00001 -0.00140 -0.00026 -0.00166 2.08196 D9 -0.10211 0.00001 -0.00137 -0.00032 -0.00169 -0.10380 D10 0.01376 0.00000 0.00079 0.00012 0.00091 0.01467 D11 2.03696 0.00000 0.00100 0.00012 0.00112 2.03808 D12 -2.03050 0.00001 0.00095 0.00039 0.00134 -2.02916 D13 -1.99527 0.00000 0.00120 0.00023 0.00142 -1.99384 D14 0.02794 0.00000 0.00140 0.00023 0.00163 0.02957 D15 2.24366 0.00001 0.00135 0.00050 0.00186 2.24552 D16 2.10353 0.00000 0.00122 0.00012 0.00134 2.10487 D17 -2.15645 0.00000 0.00143 0.00013 0.00155 -2.15490 D18 0.05927 0.00001 0.00138 0.00039 0.00177 0.06105 D19 -2.43396 0.00001 0.00113 0.00160 0.00273 -2.43123 D20 0.67140 0.00000 0.00153 0.00133 0.00285 0.67426 D21 2.01894 0.00000 0.00083 0.00151 0.00235 2.02128 D22 -1.15888 -0.00001 0.00123 0.00124 0.00247 -1.15642 D23 -0.20105 0.00001 0.00106 0.00134 0.00240 -0.19865 D24 2.90432 0.00000 0.00146 0.00107 0.00253 2.90684 D25 0.01389 0.00000 0.00080 0.00012 0.00092 0.01480 D26 -2.03365 0.00000 0.00110 0.00026 0.00136 -2.03229 D27 2.04896 0.00000 0.00108 0.00027 0.00135 2.05031 D28 2.06005 0.00000 0.00107 0.00024 0.00131 2.06137 D29 0.01251 0.00000 0.00137 0.00039 0.00176 0.01427 D30 -2.18806 0.00000 0.00135 0.00039 0.00175 -2.18631 D31 -2.02303 0.00000 0.00113 0.00027 0.00140 -2.02163 D32 2.21262 0.00000 0.00142 0.00042 0.00184 2.21446 D33 0.01204 0.00000 0.00141 0.00042 0.00183 0.01388 D34 -0.01383 0.00000 -0.00080 -0.00012 -0.00091 -0.01475 D35 -2.00168 0.00000 -0.00127 -0.00039 -0.00166 -2.00334 D36 2.09717 0.00002 -0.00110 -0.00010 -0.00120 2.09597 D37 2.04795 0.00000 -0.00100 -0.00020 -0.00120 2.04675 D38 0.06010 0.00000 -0.00147 -0.00048 -0.00194 0.05816 D39 -2.12424 0.00002 -0.00129 -0.00019 -0.00148 -2.12572 D40 -2.05761 -0.00001 -0.00096 -0.00037 -0.00133 -2.05894 D41 2.23773 -0.00001 -0.00143 -0.00064 -0.00207 2.23566 D42 0.05339 0.00001 -0.00126 -0.00035 -0.00161 0.05178 D43 1.98450 0.00000 0.00040 0.00089 0.00129 1.98579 D44 -1.21387 -0.00001 -0.00001 0.00100 0.00099 -1.21289 D45 0.17997 0.00000 0.00050 0.00110 0.00160 0.18157 D46 -3.01840 -0.00001 0.00009 0.00120 0.00129 -3.01710 D47 -2.05529 0.00001 0.00058 0.00132 0.00190 -2.05339 D48 1.02953 0.00000 0.00016 0.00143 0.00160 1.03112 D49 3.13804 0.00000 0.00012 -0.00022 -0.00011 3.13794 D50 -0.03745 0.00000 0.00048 -0.00048 0.00000 -0.03744 D51 3.14145 0.00001 -0.00070 0.00028 -0.00042 3.14103 D52 -0.05191 0.00000 -0.00107 0.00038 -0.00069 -0.05261 D53 3.11511 0.00002 0.00307 0.00378 0.00685 3.12197 D54 -1.09127 0.00004 0.00315 0.00399 0.00714 -1.08413 D55 1.03277 0.00003 0.00309 0.00395 0.00705 1.03981 D56 -1.17076 0.00003 0.00258 0.00321 0.00579 -1.16498 D57 0.95448 0.00003 0.00256 0.00320 0.00576 0.96024 D58 3.03830 0.00002 0.00250 0.00307 0.00557 3.04386 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.019522 0.001800 NO RMS Displacement 0.004578 0.001200 NO Predicted change in Energy=-5.844761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191946 -0.519348 0.095526 2 6 0 1.731858 -0.425406 -0.071161 3 6 0 1.649951 1.115272 -0.030684 4 6 0 0.112788 1.035123 0.159085 5 1 0 -0.326417 -0.918322 -0.806478 6 1 0 2.111043 -0.849768 -1.006843 7 1 0 2.301116 -0.865781 0.760804 8 1 0 1.966271 1.625198 -0.946907 9 1 0 2.181406 1.579129 0.815260 10 1 0 -0.470759 1.454701 -0.689248 11 6 0 -0.299081 -1.310409 1.281295 12 6 0 -0.376536 1.671052 1.435657 13 8 0 -1.231994 -2.076414 1.314431 14 8 0 0.219065 2.363185 2.223521 15 8 0 0.498995 -1.091479 2.381482 16 8 0 -1.720892 1.398408 1.570911 17 6 0 0.132708 -1.793212 3.600419 18 1 0 0.913812 -1.474354 4.299044 19 1 0 -0.862153 -1.470527 3.922041 20 1 0 0.151603 -2.873149 3.424167 21 6 0 -2.383426 1.929189 2.749473 22 1 0 -1.986611 1.431822 3.639403 23 1 0 -2.230532 3.011476 2.807829 24 1 0 -3.432222 1.669635 2.568241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551754 0.000000 3 C 2.194012 1.543385 0.000000 4 C 1.557782 2.192612 1.550905 0.000000 5 H 1.114223 2.240570 2.939964 2.222872 0.000000 6 H 2.237707 1.095155 2.242069 2.984163 2.446643 7 H 2.238573 1.100069 2.230480 2.960453 3.059912 8 H 2.972200 2.242065 1.095238 2.237590 3.427190 9 H 2.979861 2.237408 1.101467 2.237340 3.893131 10 H 2.225291 2.961142 2.246404 1.111865 2.380298 11 C 1.507625 2.595589 3.376973 2.632587 2.124448 12 C 2.630014 3.333311 2.562361 1.507806 3.425571 13 O 2.436758 3.664711 4.505752 3.581190 2.580601 14 O 3.583029 3.915399 2.947230 2.457018 4.499637 15 O 2.376386 2.824724 3.465977 3.100104 3.297632 16 O 3.084395 4.236057 3.742707 2.342564 3.600524 17 C 3.729680 4.231864 4.893487 4.454509 4.516300 18 H 4.370663 4.568171 5.098491 4.906972 5.283341 19 H 4.081431 4.875124 5.349865 4.624784 4.790703 20 H 4.076991 4.550381 5.485303 5.092824 4.684892 21 C 4.435235 5.516852 4.965870 3.706824 4.998439 22 H 4.594805 5.571768 5.176324 4.083804 5.295779 23 H 5.068698 5.983417 5.168258 4.051291 5.668525 24 H 4.903117 6.166309 5.734999 4.332867 5.266145 6 7 8 9 10 6 H 0.000000 7 H 1.777909 0.000000 8 H 2.479921 3.038647 0.000000 9 H 3.037195 2.448444 1.775849 0.000000 10 H 3.475220 3.894943 2.456537 3.051722 0.000000 11 C 3.355067 2.688797 4.326025 3.836591 3.399758 12 C 4.302138 3.749769 3.341774 2.633706 2.137968 13 O 4.250750 3.775579 5.389293 5.026277 4.130737 14 O 4.933346 4.111046 3.694451 2.539434 3.128167 15 O 3.760037 2.434169 4.539979 3.523592 4.105222 16 O 5.136423 4.686083 4.470572 3.978893 2.583471 17 C 5.102035 3.691278 5.977094 4.829798 5.414274 18 H 5.475026 3.848911 6.183437 4.802843 5.948064 19 H 5.789572 4.512805 6.425741 5.311848 5.474864 20 H 5.250460 3.967800 6.529505 5.545202 6.003150 21 C 6.483269 5.806169 5.716249 4.970051 3.963362 22 H 6.601820 5.652425 6.057798 5.036849 4.586453 23 H 6.950554 6.305495 5.799394 5.048479 4.213063 24 H 7.060908 6.524288 6.442202 5.881662 4.407686 11 12 13 14 15 11 C 0.000000 12 C 2.986459 0.000000 13 O 1.207554 3.845777 0.000000 14 O 3.827736 1.206034 4.758367 0.000000 15 O 1.376687 3.048396 2.259428 3.469585 0.000000 16 O 3.072964 1.378376 3.518407 2.262770 3.432850 17 C 2.407878 4.116631 2.677378 4.379377 1.453410 18 H 3.256501 4.444948 3.724899 4.417825 1.998927 19 H 2.704852 4.035771 2.702501 4.330283 2.090388 20 H 2.690199 4.988273 2.645773 5.372643 2.093375 21 C 4.122503 2.412542 4.407947 2.690342 4.191444 22 H 3.991022 2.739721 4.275822 2.781576 3.758677 23 H 4.973882 2.667751 5.395733 2.600427 4.946345 24 H 4.511482 3.258830 4.521717 3.732525 4.807609 16 17 18 19 20 16 O 0.000000 17 C 4.212027 0.000000 18 H 4.757850 1.095386 0.000000 19 H 3.807365 1.094219 1.815543 0.000000 20 H 5.018664 1.094388 1.817415 1.800814 0.000000 21 C 1.452477 4.572889 4.985685 3.904773 5.472114 22 H 2.085757 3.859259 4.158538 3.125366 4.811555 23 H 2.095636 5.412775 5.677437 4.816874 6.378343 24 H 1.999221 5.075966 5.636343 4.277692 5.849214 21 22 23 24 21 C 0.000000 22 H 1.093989 0.000000 23 H 1.094590 1.801755 0.000000 24 H 1.095530 1.814864 1.817140 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.046400 -0.809230 0.845299 2 6 0 1.729282 -1.791277 -0.143233 3 6 0 0.363212 -2.437319 -0.457110 4 6 0 -0.334980 -1.446866 0.510794 5 1 0 1.330403 -0.984021 1.908446 6 1 0 2.466702 -2.456270 0.318677 7 1 0 2.202457 -1.301758 -1.007309 8 1 0 0.267044 -3.490642 -0.172839 9 1 0 0.041527 -2.339342 -1.505990 10 1 0 -0.793708 -1.930635 1.400614 11 6 0 1.244471 0.658607 0.563952 12 6 0 -1.376570 -0.581081 -0.151766 13 8 0 1.451903 1.536221 1.367041 14 8 0 -1.851231 -0.664724 -1.257306 15 8 0 1.205695 0.908250 -0.789356 16 8 0 -1.807405 0.357879 0.760735 17 6 0 1.379415 2.291398 -1.200605 18 1 0 1.330638 2.219912 -2.292567 19 1 0 0.565526 2.898199 -0.792325 20 1 0 2.349512 2.660331 -0.853497 21 6 0 -2.820540 1.295764 0.309496 22 1 0 -2.392231 1.944673 -0.460102 23 1 0 -3.686831 0.750939 -0.078877 24 1 0 -3.056870 1.847628 1.225891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0515364 0.9085813 0.6478359 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5907985569 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000055 -0.000891 -0.001678 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.269791367519 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9935 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 0.000008577 -0.000032221 -0.000144885 2 6 -0.000009223 0.000004926 0.000123260 3 6 -0.000001631 -0.000043279 -0.000099747 4 6 0.000034542 0.000045178 0.000134499 5 1 0.000011576 -0.000001050 0.000057127 6 1 0.000005642 0.000000547 -0.000033152 7 1 0.000000061 -0.000002568 -0.000030658 8 1 0.000005983 -0.000001637 0.000029213 9 1 0.000007090 0.000016023 0.000029716 10 1 -0.000027299 0.000003215 -0.000045384 11 6 -0.000122526 -0.000014289 -0.000036021 12 6 -0.000089375 -0.000050215 -0.000038957 13 8 0.000098137 0.000054141 0.000040245 14 8 0.000014241 0.000013373 0.000012533 15 8 0.000039303 -0.000094482 0.000050185 16 8 0.000043786 0.000057513 -0.000019807 17 6 -0.000009543 0.000077306 -0.000064179 18 1 -0.000010561 -0.000000351 0.000003001 19 1 -0.000009950 -0.000024166 0.000002010 20 1 0.000019261 -0.000005231 0.000002386 21 6 0.000007783 -0.000028681 0.000018152 22 1 0.000002682 0.000020262 0.000009915 23 1 -0.000011995 0.000007179 -0.000008259 24 1 -0.000006560 -0.000001491 0.000008808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144885 RMS 0.000046594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109057 RMS 0.000022933 Search for a local minimum. Step number 16 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -9.33D-07 DEPred=-5.84D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.95D-02 DXMaxT set to 7.56D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00165 0.00265 0.00379 0.01180 Eigenvalues --- 0.01295 0.02039 0.02299 0.02362 0.03151 Eigenvalues --- 0.03488 0.03731 0.04260 0.04424 0.04790 Eigenvalues --- 0.04963 0.04975 0.05854 0.05933 0.06197 Eigenvalues --- 0.06459 0.06614 0.08282 0.08648 0.10386 Eigenvalues --- 0.10468 0.10949 0.11030 0.12525 0.15694 Eigenvalues --- 0.15950 0.16009 0.16028 0.16235 0.16383 Eigenvalues --- 0.19100 0.19439 0.22799 0.24734 0.25237 Eigenvalues --- 0.25339 0.25662 0.25968 0.27177 0.28336 Eigenvalues --- 0.31100 0.31347 0.32340 0.32375 0.32600 Eigenvalues --- 0.32634 0.32699 0.34171 0.36298 0.37097 Eigenvalues --- 0.37197 0.37225 0.37240 0.37362 0.38079 Eigenvalues --- 0.40727 0.45669 0.48952 0.52524 0.79356 Eigenvalues --- 0.94335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.61010922D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.29389 -1.33804 -0.03694 0.06337 0.01771 Iteration 1 RMS(Cart)= 0.00765916 RMS(Int)= 0.00005326 Iteration 2 RMS(Cart)= 0.00005503 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93239 -0.00001 -0.00004 0.00007 0.00002 2.93241 R2 2.94378 0.00005 -0.00049 -0.00004 -0.00053 2.94325 R3 2.10558 -0.00005 0.00027 -0.00003 0.00023 2.10581 R4 2.84900 0.00000 0.00008 0.00000 0.00008 2.84908 R5 2.91657 -0.00001 -0.00001 0.00000 -0.00001 2.91656 R6 2.06954 0.00003 -0.00018 0.00001 -0.00017 2.06938 R7 2.07883 -0.00002 0.00019 0.00001 0.00020 2.07902 R8 2.93079 0.00002 0.00017 0.00008 0.00025 2.93104 R9 2.06970 -0.00002 0.00016 0.00001 0.00017 2.06987 R10 2.08147 0.00003 -0.00028 0.00003 -0.00025 2.08122 R11 2.10112 0.00005 -0.00015 0.00003 -0.00012 2.10100 R12 2.84934 0.00001 0.00016 -0.00004 0.00012 2.84946 R13 2.28195 -0.00011 -0.00001 0.00000 -0.00001 2.28193 R14 2.60156 0.00000 0.00004 0.00004 0.00007 2.60164 R15 2.27907 0.00002 -0.00003 0.00001 -0.00002 2.27905 R16 2.60475 -0.00004 0.00014 -0.00004 0.00010 2.60485 R17 2.74655 -0.00007 0.00027 -0.00008 0.00019 2.74674 R18 2.74478 0.00003 -0.00005 -0.00006 -0.00011 2.74467 R19 2.06998 -0.00001 -0.00009 0.00000 -0.00009 2.06989 R20 2.06778 0.00000 -0.00002 0.00001 -0.00001 2.06777 R21 2.06809 0.00001 -0.00013 -0.00002 -0.00015 2.06794 R22 2.06734 0.00000 -0.00004 0.00000 -0.00004 2.06730 R23 2.06848 0.00000 -0.00006 -0.00003 -0.00009 2.06839 R24 2.07025 0.00001 0.00008 -0.00001 0.00006 2.07031 A1 1.56520 0.00001 0.00014 0.00002 0.00016 1.56536 A2 1.97838 0.00002 -0.00054 0.00007 -0.00047 1.97791 A3 2.02580 -0.00003 0.00032 -0.00008 0.00023 2.02603 A4 1.94626 0.00000 -0.00011 0.00001 -0.00010 1.94616 A5 2.06570 0.00001 -0.00004 0.00005 0.00000 2.06571 A6 1.87267 -0.00001 0.00016 -0.00004 0.00012 1.87279 A7 1.57575 0.00000 -0.00009 -0.00001 -0.00010 1.57565 A8 1.99535 -0.00001 0.00030 0.00004 0.00034 1.99569 A9 1.99112 0.00001 -0.00030 0.00003 -0.00027 1.99084 A10 2.01262 -0.00002 0.00045 -0.00001 0.00044 2.01307 A11 1.99023 0.00001 -0.00040 -0.00001 -0.00041 1.98982 A12 1.88796 0.00000 0.00002 -0.00003 -0.00002 1.88794 A13 1.57502 0.00002 -0.00009 0.00000 -0.00010 1.57492 A14 2.01252 -0.00001 -0.00008 -0.00004 -0.00011 2.01241 A15 1.99866 0.00000 0.00043 0.00001 0.00044 1.99909 A16 1.99619 0.00001 -0.00035 0.00002 -0.00033 1.99585 A17 1.98888 -0.00002 0.00036 0.00005 0.00042 1.98930 A18 1.88290 0.00000 -0.00022 -0.00003 -0.00025 1.88265 A19 1.56701 -0.00003 0.00001 0.00000 0.00000 1.56701 A20 1.95207 -0.00001 0.00070 -0.00003 0.00067 1.95274 A21 2.06224 0.00005 0.00012 -0.00002 0.00010 2.06234 A22 1.99032 0.00001 -0.00003 0.00008 0.00005 1.99037 A23 1.98608 0.00000 -0.00039 0.00000 -0.00038 1.98570 A24 1.89283 -0.00002 -0.00033 -0.00003 -0.00036 1.89247 A25 2.22188 0.00005 0.00019 0.00006 0.00025 2.22213 A26 1.93510 0.00001 -0.00041 -0.00003 -0.00044 1.93466 A27 2.12564 -0.00006 0.00022 -0.00003 0.00019 2.12583 A28 2.25862 -0.00004 -0.00003 -0.00003 -0.00007 2.25856 A29 1.89249 0.00007 -0.00004 0.00005 0.00001 1.89250 A30 2.13067 -0.00003 0.00004 -0.00001 0.00003 2.13070 A31 2.03460 -0.00004 0.00018 -0.00008 0.00009 2.03469 A32 2.04005 -0.00001 -0.00002 -0.00013 -0.00015 2.03990 A33 1.78712 0.00001 -0.00011 -0.00002 -0.00014 1.78698 A34 1.91056 0.00003 0.00035 0.00033 0.00068 1.91124 A35 1.91455 -0.00001 -0.00071 -0.00032 -0.00103 1.91352 A36 1.95522 0.00000 0.00026 0.00006 0.00032 1.95554 A37 1.95806 -0.00001 0.00011 -0.00003 0.00007 1.95813 A38 1.93268 -0.00001 0.00008 -0.00002 0.00006 1.93275 A39 1.90548 0.00003 0.00042 0.00028 0.00070 1.90619 A40 1.91864 -0.00001 -0.00035 -0.00029 -0.00064 1.91800 A41 1.78838 0.00001 -0.00009 -0.00008 -0.00017 1.78821 A42 1.93424 -0.00001 -0.00007 0.00000 -0.00007 1.93417 A43 1.95423 0.00000 0.00015 0.00009 0.00023 1.95447 A44 1.95714 -0.00001 -0.00005 0.00000 -0.00006 1.95708 D1 -0.01474 -0.00002 -0.00100 0.00006 -0.00094 -0.01568 D2 -2.07652 0.00000 -0.00154 0.00007 -0.00147 -2.07799 D3 2.02090 0.00000 -0.00156 0.00005 -0.00151 2.01940 D4 1.96431 0.00000 -0.00114 0.00009 -0.00106 1.96326 D5 -0.09747 0.00001 -0.00168 0.00010 -0.00159 -0.09905 D6 -2.28323 0.00001 -0.00171 0.00008 -0.00162 -2.28485 D7 -2.13944 -0.00002 -0.00112 0.00002 -0.00110 -2.14054 D8 2.08196 0.00000 -0.00166 0.00003 -0.00163 2.08033 D9 -0.10380 0.00000 -0.00168 0.00002 -0.00167 -0.10547 D10 0.01467 0.00002 0.00099 -0.00006 0.00093 0.01560 D11 2.03808 0.00001 0.00109 0.00003 0.00112 2.03920 D12 -2.02916 0.00001 0.00140 -0.00005 0.00135 -2.02781 D13 -1.99384 -0.00001 0.00153 -0.00015 0.00139 -1.99246 D14 0.02957 -0.00001 0.00163 -0.00006 0.00157 0.03114 D15 2.24552 -0.00001 0.00195 -0.00014 0.00181 2.24732 D16 2.10487 -0.00001 0.00144 -0.00013 0.00131 2.10618 D17 -2.15490 -0.00002 0.00154 -0.00005 0.00149 -2.15341 D18 0.06105 -0.00001 0.00185 -0.00013 0.00172 0.06277 D19 -2.43123 0.00000 0.00314 0.00033 0.00347 -2.42776 D20 0.67426 -0.00001 0.00308 0.00050 0.00358 0.67784 D21 2.02128 0.00001 0.00277 0.00033 0.00310 2.02438 D22 -1.15642 -0.00001 0.00270 0.00051 0.00321 -1.15321 D23 -0.19865 0.00000 0.00280 0.00032 0.00312 -0.19552 D24 2.90684 -0.00002 0.00273 0.00050 0.00323 2.91008 D25 0.01480 0.00002 0.00100 -0.00006 0.00094 0.01574 D26 -2.03229 0.00000 0.00146 -0.00007 0.00139 -2.03090 D27 2.05031 0.00001 0.00146 0.00000 0.00146 2.05177 D28 2.06137 0.00001 0.00141 -0.00002 0.00139 2.06275 D29 0.01427 -0.00001 0.00187 -0.00003 0.00184 0.01612 D30 -2.18631 0.00000 0.00187 0.00004 0.00191 -2.18440 D31 -2.02163 0.00000 0.00147 -0.00008 0.00138 -2.02024 D32 2.21446 -0.00001 0.00193 -0.00009 0.00184 2.21630 D33 0.01388 -0.00001 0.00193 -0.00003 0.00190 0.01578 D34 -0.01475 -0.00002 -0.00100 0.00006 -0.00094 -0.01568 D35 -2.00334 0.00001 -0.00177 0.00007 -0.00170 -2.00504 D36 2.09597 0.00002 -0.00096 0.00004 -0.00092 2.09505 D37 2.04675 -0.00001 -0.00121 0.00002 -0.00120 2.04555 D38 0.05816 0.00001 -0.00199 0.00003 -0.00196 0.05620 D39 -2.12572 0.00003 -0.00118 0.00000 -0.00118 -2.12690 D40 -2.05894 -0.00002 -0.00151 0.00004 -0.00148 -2.06041 D41 2.23566 0.00000 -0.00229 0.00005 -0.00224 2.23342 D42 0.05178 0.00002 -0.00148 0.00002 -0.00146 0.05032 D43 1.98579 0.00000 0.00292 0.00020 0.00312 1.98891 D44 -1.21289 -0.00001 0.00234 0.00036 0.00270 -1.21018 D45 0.18157 0.00001 0.00310 0.00021 0.00331 0.18488 D46 -3.01710 0.00000 0.00252 0.00037 0.00289 -3.01422 D47 -2.05339 0.00000 0.00371 0.00012 0.00383 -2.04956 D48 1.03112 0.00000 0.00313 0.00028 0.00341 1.03453 D49 3.13794 0.00001 0.00010 0.00044 0.00054 3.13848 D50 -0.03744 0.00000 0.00004 0.00061 0.00065 -0.03679 D51 3.14103 0.00002 -0.00028 0.00032 0.00004 3.14107 D52 -0.05261 0.00001 -0.00081 0.00046 -0.00035 -0.05296 D53 3.12197 0.00002 0.00840 0.00542 0.01383 3.13579 D54 -1.08413 0.00004 0.00879 0.00563 0.01442 -1.06971 D55 1.03981 0.00003 0.00866 0.00562 0.01428 1.05409 D56 -1.16498 0.00003 0.00711 0.00454 0.01165 -1.15333 D57 0.96024 0.00003 0.00707 0.00454 0.01161 0.97184 D58 3.04386 0.00002 0.00680 0.00436 0.01116 3.05502 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.030943 0.001800 NO RMS Displacement 0.007661 0.001200 NO Predicted change in Energy=-8.132641D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191798 -0.518836 0.094289 2 6 0 1.731889 -0.425990 -0.071469 3 6 0 1.650832 1.114746 -0.031713 4 6 0 0.113559 1.035370 0.158574 5 1 0 -0.325962 -0.916954 -0.808593 6 1 0 2.111757 -0.851366 -1.006310 7 1 0 2.300125 -0.865982 0.761533 8 1 0 1.966779 1.623971 -0.948564 9 1 0 2.183030 1.579134 0.813300 10 1 0 -0.470057 1.456322 -0.688950 11 6 0 -0.300865 -1.310236 1.279209 12 6 0 -0.374438 1.671179 1.435785 13 8 0 -1.232409 -2.077967 1.310609 14 8 0 0.221431 2.365058 2.221892 15 8 0 0.494255 -1.088829 2.381089 16 8 0 -1.718120 1.396318 1.573759 17 6 0 0.127075 -1.790886 3.599691 18 1 0 0.897438 -1.458227 4.303711 19 1 0 -0.875230 -1.481898 3.911489 20 1 0 0.163468 -2.870884 3.427088 21 6 0 -2.379103 1.926717 2.753288 22 1 0 -1.971719 1.439503 3.644030 23 1 0 -2.237470 3.010886 2.803739 24 1 0 -3.426126 1.654870 2.579793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551765 0.000000 3 C 2.193911 1.543379 0.000000 4 C 1.557501 2.192597 1.551038 0.000000 5 H 1.114347 2.240345 2.939228 2.222646 0.000000 6 H 2.237886 1.095067 2.242295 2.984881 2.446603 7 H 2.238474 1.100172 2.230270 2.959690 3.060102 8 H 2.971484 2.242054 1.095331 2.237550 3.425281 9 H 2.980513 2.237603 1.101335 2.237646 3.893075 10 H 2.225480 2.961915 2.246509 1.111803 2.380654 11 C 1.507670 2.595826 3.377599 2.632382 2.124669 12 C 2.629905 3.332648 2.562203 1.507867 3.426079 13 O 2.436944 3.664182 4.506476 3.582134 2.580817 14 O 3.583911 3.915474 2.947066 2.457028 4.500565 15 O 2.376095 2.825975 3.466270 3.097858 3.297934 16 O 3.082926 4.234399 3.742547 2.342665 3.600685 17 C 3.729631 4.232704 4.894040 4.452998 4.516854 18 H 4.370311 4.572092 5.097420 4.900475 5.284443 19 H 4.078855 4.876061 5.354661 4.625874 4.785398 20 H 4.079275 4.547236 5.482773 5.093573 4.690243 21 C 4.434021 5.514956 4.965472 3.706806 4.998885 22 H 4.595276 5.567917 5.171018 4.081680 5.299741 23 H 5.069654 5.986212 5.172429 4.053011 5.668397 24 H 4.898173 6.161516 5.734736 4.333065 5.263692 6 7 8 9 10 6 H 0.000000 7 H 1.777910 0.000000 8 H 2.480251 3.038983 0.000000 9 H 3.037003 2.448465 1.775652 0.000000 10 H 3.477341 3.894984 2.456354 3.051346 0.000000 11 C 3.354833 2.688958 4.326055 3.838654 3.399429 12 C 4.302118 3.747678 3.341952 2.633743 2.137711 13 O 4.249248 3.774810 5.389157 5.028611 4.131661 14 O 4.933558 4.110138 3.694217 2.539621 3.126813 15 O 3.761272 2.435937 4.540287 3.525330 4.102784 16 O 5.135834 4.682307 4.471288 3.978780 2.584785 17 C 5.102636 3.692253 5.977657 4.831973 5.412335 18 H 5.480800 3.855556 6.183028 4.802216 5.940649 19 H 5.788299 4.514915 6.429895 5.321809 5.473696 20 H 5.246836 3.961075 6.527019 5.541947 6.005650 21 C 6.482295 5.801847 5.716823 4.969651 3.964182 22 H 6.599129 5.645591 6.052909 5.029360 4.585847 23 H 6.953360 6.307969 5.803362 5.054956 4.211804 24 H 7.057584 6.515421 6.444663 5.881230 4.411627 11 12 13 14 15 11 C 0.000000 12 C 2.986430 0.000000 13 O 1.207548 3.848101 0.000000 14 O 3.830043 1.206023 4.762831 0.000000 15 O 1.376726 3.043990 2.259577 3.468302 0.000000 16 O 3.069333 1.378429 3.517928 2.262828 3.423791 17 C 2.408068 4.113381 2.677780 4.379396 1.453511 18 H 3.256600 4.431236 3.725451 4.405504 1.998871 19 H 2.699678 4.040024 2.692109 4.342404 2.090961 20 H 2.695294 4.988483 2.656439 5.373169 2.092666 21 C 4.119448 2.412426 4.408370 2.690224 4.181895 22 H 3.993143 2.735201 4.285327 2.772911 3.750802 23 H 4.974607 2.671516 5.397778 2.608033 4.944554 24 H 4.500069 3.259113 4.511906 3.733247 4.789233 16 17 18 19 20 16 O 0.000000 17 C 4.203263 0.000000 18 H 4.737321 1.095338 0.000000 19 H 3.802574 1.094216 1.815696 0.000000 20 H 5.018388 1.094308 1.817355 1.800784 0.000000 21 C 1.452416 4.562664 4.959575 3.901502 5.471349 22 H 2.086193 3.852573 4.130869 3.131837 4.815135 23 H 2.095090 5.411250 5.661319 4.823682 6.383438 24 H 1.999059 5.053579 5.599685 4.256735 5.838283 21 22 23 24 21 C 0.000000 22 H 1.093965 0.000000 23 H 1.094544 1.801654 0.000000 24 H 1.095563 1.815016 1.817095 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.051135 -0.806102 0.843415 2 6 0 1.735133 -1.785504 -0.146986 3 6 0 0.370747 -2.437101 -0.456647 4 6 0 -0.328646 -1.448219 0.512208 5 1 0 1.338497 -0.980656 1.905828 6 1 0 2.477018 -2.447137 0.312383 7 1 0 2.203217 -1.293922 -1.012793 8 1 0 0.279329 -3.490463 -0.170607 9 1 0 0.045826 -2.342114 -1.504666 10 1 0 -0.784636 -1.932932 1.402844 11 6 0 1.243390 0.662615 0.562387 12 6 0 -1.374313 -0.586387 -0.149221 13 8 0 1.452814 1.540251 1.364926 14 8 0 -1.852879 -0.674445 -1.252721 15 8 0 1.196041 0.912886 -0.790571 16 8 0 -1.803887 0.354360 0.762112 17 6 0 1.364071 2.296715 -1.202250 18 1 0 1.294352 2.227429 -2.293169 19 1 0 0.559702 2.904621 -0.777105 20 1 0 2.341529 2.662266 -0.872917 21 6 0 -2.820461 1.288751 0.311553 22 1 0 -2.400309 1.928733 -0.469892 23 1 0 -3.691372 0.740443 -0.061139 24 1 0 -3.046207 1.850710 1.224514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0511711 0.9099818 0.6481129 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.6436321590 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000194 -0.001178 -0.001662 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.269792769633 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9935 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 -0.000059532 -0.000152870 -0.000231004 2 6 0.000009353 -0.000001089 0.000261035 3 6 -0.000054527 -0.000036105 -0.000223225 4 6 0.000119618 0.000205721 0.000200967 5 1 0.000013797 0.000000902 0.000108665 6 1 0.000000737 0.000007290 -0.000063612 7 1 -0.000012526 -0.000003440 -0.000066944 8 1 0.000002819 -0.000022002 0.000051454 9 1 0.000009350 0.000013098 0.000081010 10 1 -0.000038473 -0.000018805 -0.000079305 11 6 -0.000058063 -0.000022990 -0.000039733 12 6 -0.000124976 -0.000037664 -0.000079750 13 8 0.000131664 0.000088890 0.000044055 14 8 0.000011033 -0.000005778 0.000022977 15 8 0.000009901 -0.000144752 0.000089232 16 8 0.000087499 0.000047408 -0.000031590 17 6 -0.000004503 0.000114521 -0.000164696 18 1 -0.000001419 0.000000500 0.000025995 19 1 -0.000021783 -0.000025676 0.000022191 20 1 0.000017465 -0.000024959 0.000013383 21 6 -0.000027712 -0.000012682 0.000012482 22 1 0.000001568 0.000011326 0.000029292 23 1 -0.000012107 0.000017934 -0.000003997 24 1 0.000000817 0.000001222 0.000021118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261035 RMS 0.000081802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168842 RMS 0.000039658 Search for a local minimum. Step number 17 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -1.40D-06 DEPred=-8.13D-07 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 1.2711D+00 1.0446D-01 Trust test= 1.72D+00 RLast= 3.48D-02 DXMaxT set to 7.56D-01 ITU= 1 0 0 1 1 1 -1 1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00163 0.00266 0.00329 0.01184 Eigenvalues --- 0.01295 0.02075 0.02300 0.02364 0.03149 Eigenvalues --- 0.03505 0.03757 0.04228 0.04402 0.04766 Eigenvalues --- 0.04954 0.04985 0.05744 0.05947 0.06197 Eigenvalues --- 0.06453 0.06792 0.08285 0.08952 0.10390 Eigenvalues --- 0.10469 0.10940 0.11031 0.12561 0.15694 Eigenvalues --- 0.15962 0.16017 0.16047 0.16262 0.16527 Eigenvalues --- 0.18694 0.19459 0.22768 0.24716 0.25227 Eigenvalues --- 0.25347 0.25658 0.25993 0.27140 0.28407 Eigenvalues --- 0.31185 0.31487 0.32352 0.32421 0.32608 Eigenvalues --- 0.32671 0.32710 0.34285 0.36253 0.37167 Eigenvalues --- 0.37191 0.37235 0.37244 0.37336 0.39464 Eigenvalues --- 0.40688 0.48792 0.50673 0.56070 0.79268 Eigenvalues --- 0.97022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.20575756D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.41691 -1.50678 -0.19715 0.25459 0.03242 Iteration 1 RMS(Cart)= 0.01254947 RMS(Int)= 0.00015953 Iteration 2 RMS(Cart)= 0.00016438 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93241 -0.00003 -0.00001 -0.00002 -0.00003 2.93238 R2 2.94325 0.00017 -0.00065 0.00000 -0.00065 2.94260 R3 2.10581 -0.00009 0.00021 0.00001 0.00021 2.10602 R4 2.84908 -0.00002 0.00011 0.00000 0.00011 2.84919 R5 2.91656 0.00000 -0.00006 0.00002 -0.00004 2.91652 R6 2.06938 0.00005 -0.00016 -0.00001 -0.00017 2.06920 R7 2.07902 -0.00006 0.00020 0.00000 0.00020 2.07922 R8 2.93104 -0.00002 0.00034 -0.00009 0.00025 2.93128 R9 2.06987 -0.00005 0.00018 0.00000 0.00018 2.07005 R10 2.08122 0.00007 -0.00027 0.00000 -0.00027 2.08095 R11 2.10100 0.00007 -0.00005 -0.00002 -0.00007 2.10093 R12 2.84946 0.00000 0.00013 -0.00001 0.00012 2.84957 R13 2.28193 -0.00016 -0.00005 -0.00002 -0.00007 2.28187 R14 2.60164 -0.00002 0.00015 0.00000 0.00015 2.60179 R15 2.27905 0.00002 0.00002 -0.00002 0.00000 2.27906 R16 2.60485 -0.00006 0.00006 0.00003 0.00009 2.60495 R17 2.74674 -0.00011 0.00017 0.00003 0.00019 2.74693 R18 2.74467 0.00007 -0.00012 0.00006 -0.00006 2.74461 R19 2.06989 0.00002 -0.00013 0.00003 -0.00009 2.06979 R20 2.06777 0.00002 -0.00001 0.00005 0.00005 2.06781 R21 2.06794 0.00002 -0.00018 -0.00002 -0.00020 2.06774 R22 2.06730 0.00002 -0.00006 0.00003 -0.00003 2.06726 R23 2.06839 0.00002 -0.00010 -0.00002 -0.00013 2.06826 R24 2.07031 0.00000 0.00008 0.00001 0.00009 2.07040 A1 1.56536 -0.00001 0.00022 -0.00003 0.00019 1.56554 A2 1.97791 0.00004 -0.00049 0.00004 -0.00045 1.97746 A3 2.02603 -0.00005 0.00018 -0.00007 0.00011 2.02614 A4 1.94616 0.00000 0.00000 0.00002 0.00002 1.94618 A5 2.06571 0.00005 -0.00008 0.00002 -0.00006 2.06565 A6 1.87279 -0.00002 0.00013 0.00002 0.00015 1.87294 A7 1.57565 0.00002 -0.00012 0.00001 -0.00011 1.57554 A8 1.99569 -0.00002 0.00038 -0.00006 0.00032 1.99601 A9 1.99084 0.00001 -0.00026 0.00000 -0.00025 1.99059 A10 2.01307 -0.00004 0.00046 0.00000 0.00047 2.01353 A11 1.98982 0.00003 -0.00043 0.00006 -0.00037 1.98945 A12 1.88794 0.00000 -0.00004 -0.00002 -0.00006 1.88788 A13 1.57492 0.00004 -0.00010 -0.00002 -0.00011 1.57481 A14 2.01241 -0.00002 -0.00008 0.00007 -0.00001 2.01240 A15 1.99909 -0.00001 0.00055 -0.00003 0.00051 1.99961 A16 1.99585 0.00001 -0.00036 0.00003 -0.00033 1.99552 A17 1.98930 -0.00004 0.00045 -0.00008 0.00037 1.98967 A18 1.88265 0.00002 -0.00037 0.00002 -0.00035 1.88229 A19 1.56701 -0.00005 -0.00004 0.00004 0.00001 1.56702 A20 1.95274 -0.00003 0.00073 -0.00006 0.00067 1.95341 A21 2.06234 0.00006 0.00039 0.00001 0.00041 2.06275 A22 1.99037 0.00001 -0.00001 -0.00008 -0.00009 1.99028 A23 1.98570 0.00002 -0.00045 0.00005 -0.00040 1.98530 A24 1.89247 -0.00002 -0.00051 0.00003 -0.00048 1.89199 A25 2.22213 0.00001 0.00042 0.00004 0.00046 2.22259 A26 1.93466 0.00008 -0.00057 -0.00003 -0.00060 1.93406 A27 2.12583 -0.00010 0.00015 0.00000 0.00015 2.12598 A28 2.25856 -0.00004 -0.00025 0.00005 -0.00019 2.25837 A29 1.89250 0.00009 0.00022 -0.00007 0.00015 1.89264 A30 2.13070 -0.00005 0.00000 0.00002 0.00003 2.13073 A31 2.03469 -0.00007 0.00006 0.00006 0.00011 2.03481 A32 2.03990 0.00001 -0.00020 0.00004 -0.00017 2.03974 A33 1.78698 0.00002 -0.00014 0.00002 -0.00013 1.78686 A34 1.91124 0.00005 0.00092 0.00055 0.00147 1.91270 A35 1.91352 0.00000 -0.00132 -0.00046 -0.00178 1.91174 A36 1.95554 -0.00002 0.00041 0.00003 0.00044 1.95598 A37 1.95813 -0.00002 0.00004 -0.00006 -0.00002 1.95811 A38 1.93275 -0.00002 0.00005 -0.00006 -0.00001 1.93274 A39 1.90619 0.00003 0.00093 0.00043 0.00136 1.90755 A40 1.91800 -0.00001 -0.00082 -0.00037 -0.00120 1.91680 A41 1.78821 0.00002 -0.00020 -0.00006 -0.00026 1.78795 A42 1.93417 -0.00001 -0.00011 -0.00005 -0.00015 1.93401 A43 1.95447 -0.00002 0.00031 0.00006 0.00037 1.95484 A44 1.95708 -0.00002 -0.00011 -0.00001 -0.00012 1.95696 D1 -0.01568 -0.00003 -0.00092 0.00002 -0.00090 -0.01658 D2 -2.07799 0.00002 -0.00148 0.00003 -0.00145 -2.07944 D3 2.01940 0.00002 -0.00152 0.00010 -0.00142 2.01798 D4 1.96326 -0.00002 -0.00091 0.00004 -0.00088 1.96238 D5 -0.09905 0.00002 -0.00147 0.00004 -0.00143 -0.10048 D6 -2.28485 0.00002 -0.00151 0.00011 -0.00140 -2.28625 D7 -2.14054 -0.00006 -0.00101 0.00003 -0.00098 -2.14152 D8 2.08033 -0.00002 -0.00157 0.00004 -0.00152 2.07881 D9 -0.10547 -0.00001 -0.00161 0.00011 -0.00150 -0.10696 D10 0.01560 0.00003 0.00092 -0.00002 0.00090 0.01649 D11 2.03920 0.00001 0.00103 -0.00011 0.00092 2.04012 D12 -2.02781 0.00002 0.00135 -0.00010 0.00125 -2.02656 D13 -1.99246 -0.00001 0.00136 -0.00005 0.00131 -1.99115 D14 0.03114 -0.00002 0.00147 -0.00013 0.00133 0.03248 D15 2.24732 -0.00002 0.00179 -0.00013 0.00166 2.24899 D16 2.10618 -0.00003 0.00124 -0.00012 0.00113 2.10730 D17 -2.15341 -0.00004 0.00135 -0.00020 0.00115 -2.15225 D18 0.06277 -0.00003 0.00168 -0.00020 0.00148 0.06425 D19 -2.42776 -0.00001 0.00408 -0.00037 0.00371 -2.42405 D20 0.67784 -0.00003 0.00408 -0.00011 0.00397 0.68180 D21 2.02438 0.00001 0.00372 -0.00029 0.00343 2.02781 D22 -1.15321 -0.00001 0.00372 -0.00004 0.00368 -1.14952 D23 -0.19552 -0.00001 0.00367 -0.00036 0.00332 -0.19221 D24 2.91008 -0.00003 0.00367 -0.00010 0.00357 2.91364 D25 0.01574 0.00003 0.00092 -0.00002 0.00090 0.01664 D26 -2.03090 0.00000 0.00140 -0.00006 0.00134 -2.02956 D27 2.05177 0.00001 0.00151 -0.00013 0.00138 2.05315 D28 2.06275 0.00001 0.00140 -0.00008 0.00132 2.06407 D29 0.01612 -0.00002 0.00188 -0.00012 0.00176 0.01787 D30 -2.18440 -0.00001 0.00199 -0.00019 0.00180 -2.18260 D31 -2.02024 0.00000 0.00137 -0.00004 0.00132 -2.01892 D32 2.21630 -0.00002 0.00184 -0.00008 0.00176 2.21806 D33 0.01578 -0.00002 0.00195 -0.00015 0.00180 0.01759 D34 -0.01568 -0.00003 -0.00092 0.00002 -0.00090 -0.01658 D35 -2.00504 0.00002 -0.00171 0.00008 -0.00163 -2.00667 D36 2.09505 0.00002 -0.00061 0.00007 -0.00055 2.09450 D37 2.04555 -0.00002 -0.00115 0.00010 -0.00105 2.04450 D38 0.05620 0.00003 -0.00194 0.00016 -0.00178 0.05442 D39 -2.12690 0.00003 -0.00084 0.00015 -0.00070 -2.12759 D40 -2.06041 -0.00003 -0.00159 0.00009 -0.00150 -2.06192 D41 2.23342 0.00002 -0.00238 0.00015 -0.00224 2.23119 D42 0.05032 0.00002 -0.00128 0.00013 -0.00115 0.04917 D43 1.98891 -0.00001 0.00471 -0.00033 0.00438 1.99329 D44 -1.21018 -0.00001 0.00417 -0.00018 0.00399 -1.20620 D45 0.18488 0.00000 0.00482 -0.00042 0.00440 0.18928 D46 -3.01422 0.00000 0.00428 -0.00027 0.00401 -3.01021 D47 -2.04956 -0.00001 0.00560 -0.00037 0.00523 -2.04433 D48 1.03453 -0.00001 0.00505 -0.00022 0.00483 1.03936 D49 3.13848 0.00001 0.00071 0.00017 0.00088 3.13936 D50 -0.03679 0.00000 0.00071 0.00041 0.00112 -0.03567 D51 3.14107 0.00003 0.00038 0.00010 0.00048 3.14154 D52 -0.05296 0.00002 -0.00013 0.00024 0.00011 -0.05285 D53 3.13579 0.00002 0.01791 0.00813 0.02605 -3.12135 D54 -1.06971 0.00003 0.01872 0.00842 0.02714 -1.04256 D55 1.05409 0.00004 0.01853 0.00840 0.02694 1.08103 D56 -1.15333 0.00003 0.01510 0.00682 0.02192 -1.13140 D57 0.97184 0.00003 0.01505 0.00680 0.02185 0.99369 D58 3.05502 0.00002 0.01444 0.00659 0.02103 3.07605 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.048262 0.001800 NO RMS Displacement 0.012556 0.001200 NO Predicted change in Energy=-1.184800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191028 -0.517988 0.092613 2 6 0 1.731350 -0.427326 -0.072052 3 6 0 1.652301 1.113488 -0.032214 4 6 0 0.114842 1.035913 0.158377 5 1 0 -0.326354 -0.914547 -0.811310 6 1 0 2.111617 -0.853538 -1.006243 7 1 0 2.298186 -0.867841 0.761768 8 1 0 1.968353 1.622361 -0.949338 9 1 0 2.185437 1.577628 0.812157 10 1 0 -0.468311 1.459099 -0.688303 11 6 0 -0.303791 -1.309870 1.276385 12 6 0 -0.371532 1.671740 1.436271 13 8 0 -1.234275 -2.078905 1.305947 14 8 0 0.224845 2.367648 2.220200 15 8 0 0.488397 -1.086449 2.380070 16 8 0 -1.714410 1.394451 1.577662 17 6 0 0.120291 -1.789242 3.598090 18 1 0 0.871898 -1.433282 4.310855 19 1 0 -0.894047 -1.504466 3.893698 20 1 0 0.186788 -2.868713 3.431978 21 6 0 -2.373497 1.925126 2.758091 22 1 0 -1.948340 1.456929 3.650703 23 1 0 -2.252010 3.012249 2.793892 24 1 0 -3.416828 1.631554 2.597969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551749 0.000000 3 C 2.193767 1.543355 0.000000 4 C 1.557157 2.192548 1.551168 0.000000 5 H 1.114460 2.240097 2.938535 2.222440 0.000000 6 H 2.238021 1.094976 2.242520 2.985544 2.446513 7 H 2.238365 1.100278 2.230076 2.958944 3.060223 8 H 2.970798 2.242102 1.095425 2.237511 3.423541 9 H 2.981109 2.237825 1.101191 2.237911 3.893029 10 H 2.225631 2.962579 2.246529 1.111764 2.381066 11 C 1.507726 2.595951 3.378075 2.632090 2.124914 12 C 2.629980 3.332150 2.562028 1.507928 3.426739 13 O 2.437238 3.663539 4.507146 3.583172 2.581245 14 O 3.585340 3.916102 2.946848 2.456977 4.501852 15 O 2.375718 2.827062 3.466051 3.095139 3.298223 16 O 3.081150 4.232456 3.742376 2.342879 3.600744 17 C 3.729538 4.233233 4.894078 4.451197 4.517454 18 H 4.369772 4.578261 5.094832 4.890106 5.285969 19 H 4.074159 4.876485 5.361935 4.628608 4.775707 20 H 4.083783 4.541395 5.477799 5.095856 4.699742 21 C 4.432874 5.513031 4.965039 3.706892 4.999516 22 H 4.597521 5.563222 5.162020 4.078029 5.307004 23 H 5.072269 5.992618 5.180329 4.056332 5.667923 24 H 4.890191 6.154002 5.734311 4.333485 5.258977 6 7 8 9 10 6 H 0.000000 7 H 1.777885 0.000000 8 H 2.480693 3.039371 0.000000 9 H 3.036873 2.448585 1.775384 0.000000 10 H 3.479282 3.894979 2.456038 3.050870 0.000000 11 C 3.354523 2.688959 4.326021 3.840496 3.399155 12 C 4.302200 3.745906 3.341949 2.633716 2.137381 13 O 4.247674 3.773736 5.389109 5.030754 4.132941 14 O 4.934155 4.110250 3.693405 2.539811 3.124951 15 O 3.762474 2.437628 4.540141 3.526415 4.100003 16 O 5.135027 4.678095 4.472182 3.978487 2.586801 17 C 5.103019 3.692821 5.977747 4.833432 5.410299 18 H 5.490404 3.866528 6.181326 4.799151 5.929048 19 H 5.785079 4.517148 6.436255 5.336518 5.473454 20 H 5.240582 3.948609 6.522243 5.534258 6.011309 21 C 6.481314 5.797465 5.717373 4.969034 3.965419 22 H 6.596109 5.637684 6.043859 5.015977 4.584481 23 H 6.958921 6.315767 5.809907 5.067183 4.209458 24 H 7.051931 6.502307 6.448538 5.880256 4.418493 11 12 13 14 15 11 C 0.000000 12 C 2.986662 0.000000 13 O 1.207513 3.850798 0.000000 14 O 3.833325 1.206026 4.768304 0.000000 15 O 1.376808 3.039382 2.259714 3.467824 0.000000 16 O 3.064958 1.378478 3.516896 2.262891 3.413368 17 C 2.408309 4.110200 2.678184 4.380553 1.453613 18 H 3.256606 4.410274 3.725892 4.385953 1.998824 19 H 2.690092 4.049723 2.672488 4.364147 2.092118 20 H 2.705040 4.991020 2.676420 5.374880 2.091398 21 C 4.116351 2.412319 4.408948 2.690081 4.171681 22 H 3.999638 2.726936 4.302313 2.756535 3.744458 23 H 4.977861 2.678862 5.400891 2.622869 4.947768 24 H 4.482139 3.259600 4.494482 3.734478 4.762962 16 17 18 19 20 16 O 0.000000 17 C 4.193346 0.000000 18 H 4.706953 1.095288 0.000000 19 H 3.800097 1.094240 1.815943 0.000000 20 H 5.022709 1.094200 1.817213 1.800711 0.000000 21 C 1.452386 4.552044 4.921643 3.903906 5.476320 22 H 2.087133 3.849627 4.091805 3.152847 4.828850 23 H 2.094159 5.415613 5.641164 4.842970 6.398485 24 H 1.998868 5.021284 5.542596 4.228234 5.825293 21 22 23 24 21 C 0.000000 22 H 1.093949 0.000000 23 H 1.094476 1.801489 0.000000 24 H 1.095611 1.815268 1.817005 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.056065 -0.802880 0.841550 2 6 0 1.741098 -1.779524 -0.150832 3 6 0 0.378427 -2.436641 -0.456234 4 6 0 -0.322064 -1.449448 0.513758 5 1 0 1.346985 -0.977142 1.903162 6 1 0 2.487467 -2.437782 0.305897 7 1 0 2.204059 -1.285833 -1.018327 8 1 0 0.291703 -3.490067 -0.168606 9 1 0 0.050112 -2.344548 -1.503301 10 1 0 -0.775125 -1.935346 1.405194 11 6 0 1.242429 0.666693 0.560726 12 6 0 -1.372211 -0.591875 -0.146247 13 8 0 1.454171 1.544540 1.362373 14 8 0 -1.855633 -0.685277 -1.247191 15 8 0 1.185781 0.917315 -0.791893 16 8 0 -1.799547 0.351611 0.763379 17 6 0 1.348368 2.301659 -1.204385 18 1 0 1.244140 2.236166 -2.292734 19 1 0 0.562262 2.913964 -0.752188 20 1 0 2.338270 2.658859 -0.904759 21 6 0 -2.820179 1.281931 0.313667 22 1 0 -2.413167 1.905299 -0.487880 23 1 0 -3.699644 0.729584 -0.031775 24 1 0 -3.026835 1.861833 1.219961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0508915 0.9114056 0.6483726 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.6986417672 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000319 -0.001391 -0.001644 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.269794993927 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9935 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 -0.000154663 -0.000305723 -0.000297359 2 6 0.000048313 -0.000013419 0.000389842 3 6 -0.000101574 -0.000014196 -0.000345153 4 6 0.000191540 0.000406962 0.000244474 5 1 0.000011108 0.000005780 0.000157572 6 1 -0.000000630 0.000016101 -0.000097520 7 1 -0.000024048 -0.000000336 -0.000101999 8 1 0.000000134 -0.000050779 0.000070414 9 1 0.000019232 0.000007023 0.000139316 10 1 -0.000054326 -0.000045785 -0.000109309 11 6 0.000053022 -0.000012252 -0.000018159 12 6 -0.000161464 -0.000020713 -0.000108925 13 8 0.000137383 0.000111026 0.000036254 14 8 -0.000002181 -0.000039338 0.000029766 15 8 -0.000036761 -0.000198205 0.000129400 16 8 0.000131120 0.000039576 -0.000033125 17 6 0.000007509 0.000142907 -0.000271824 18 1 0.000006322 0.000004289 0.000052106 19 1 -0.000034621 -0.000021617 0.000042743 20 1 0.000016906 -0.000043716 0.000021772 21 6 -0.000060500 0.000008778 -0.000010191 22 1 0.000001812 -0.000003481 0.000049223 23 1 -0.000009264 0.000024669 -0.000004036 24 1 0.000015634 0.000002447 0.000034720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406962 RMS 0.000124036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304877 RMS 0.000059366 Search for a local minimum. Step number 18 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -2.22D-06 DEPred=-1.18D-06 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 1.2711D+00 1.8550D-01 Trust test= 1.88D+00 RLast= 6.18D-02 DXMaxT set to 7.56D-01 ITU= 1 1 0 0 1 1 1 -1 1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00164 0.00268 0.00318 0.01183 Eigenvalues --- 0.01295 0.02078 0.02304 0.02365 0.03148 Eigenvalues --- 0.03541 0.03780 0.04212 0.04410 0.04727 Eigenvalues --- 0.04958 0.04997 0.05661 0.05953 0.06199 Eigenvalues --- 0.06445 0.06791 0.08285 0.09323 0.10394 Eigenvalues --- 0.10471 0.10944 0.11032 0.12415 0.15691 Eigenvalues --- 0.15966 0.16019 0.16074 0.16246 0.16432 Eigenvalues --- 0.18580 0.19499 0.23061 0.24704 0.25167 Eigenvalues --- 0.25346 0.25664 0.26015 0.27142 0.28438 Eigenvalues --- 0.31190 0.31564 0.32354 0.32446 0.32610 Eigenvalues --- 0.32680 0.32737 0.34324 0.36263 0.37143 Eigenvalues --- 0.37202 0.37238 0.37247 0.37319 0.40138 Eigenvalues --- 0.40701 0.48887 0.51271 0.62873 0.79144 Eigenvalues --- 0.96345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.17424675D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.05519 -5.03188 0.91225 1.71346 -0.64900 Iteration 1 RMS(Cart)= 0.02481400 RMS(Int)= 0.00067066 Iteration 2 RMS(Cart)= 0.00069131 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93238 -0.00002 0.00002 0.00003 0.00005 2.93243 R2 2.94260 0.00030 -0.00063 -0.00003 -0.00066 2.94194 R3 2.10602 -0.00014 0.00013 -0.00002 0.00010 2.10612 R4 2.84919 -0.00005 0.00023 -0.00008 0.00015 2.84934 R5 2.91652 0.00001 -0.00001 -0.00007 -0.00008 2.91643 R6 2.06920 0.00008 -0.00012 0.00003 -0.00009 2.06912 R7 2.07922 -0.00009 0.00017 -0.00002 0.00014 2.07937 R8 2.93128 -0.00005 0.00020 0.00011 0.00031 2.93160 R9 2.07005 -0.00008 0.00015 -0.00003 0.00012 2.07018 R10 2.08095 0.00012 -0.00020 0.00002 -0.00018 2.08077 R11 2.10093 0.00009 0.00002 0.00002 0.00004 2.10097 R12 2.84957 0.00000 -0.00003 0.00011 0.00009 2.84966 R13 2.28187 -0.00018 -0.00018 0.00008 -0.00010 2.28177 R14 2.60179 -0.00006 0.00027 -0.00008 0.00019 2.60198 R15 2.27906 0.00000 0.00000 0.00002 0.00002 2.27908 R16 2.60495 -0.00009 0.00003 -0.00002 0.00001 2.60496 R17 2.74693 -0.00017 0.00015 -0.00009 0.00006 2.74699 R18 2.74461 0.00009 0.00008 -0.00013 -0.00005 2.74456 R19 2.06979 0.00004 -0.00004 -0.00001 -0.00006 2.06974 R20 2.06781 0.00004 0.00017 0.00006 0.00022 2.06804 R21 2.06774 0.00004 -0.00024 -0.00010 -0.00034 2.06740 R22 2.06726 0.00004 0.00003 0.00002 0.00005 2.06731 R23 2.06826 0.00002 -0.00018 -0.00009 -0.00027 2.06799 R24 2.07040 -0.00002 0.00012 -0.00001 0.00011 2.07051 A1 1.56554 -0.00004 0.00013 0.00006 0.00019 1.56573 A2 1.97746 0.00006 -0.00018 -0.00002 -0.00020 1.97726 A3 2.02614 -0.00007 -0.00017 0.00007 -0.00011 2.02604 A4 1.94618 0.00000 0.00021 -0.00009 0.00013 1.94630 A5 2.06565 0.00009 -0.00018 -0.00002 -0.00019 2.06546 A6 1.87294 -0.00004 0.00016 0.00000 0.00016 1.87310 A7 1.57554 0.00003 -0.00008 -0.00002 -0.00010 1.57545 A8 1.99601 -0.00002 0.00013 0.00012 0.00025 1.99627 A9 1.99059 0.00001 -0.00005 -0.00003 -0.00008 1.99051 A10 2.01353 -0.00007 0.00031 0.00002 0.00034 2.01387 A11 1.98945 0.00005 -0.00010 -0.00018 -0.00028 1.98918 A12 1.88788 0.00001 -0.00018 0.00006 -0.00011 1.88777 A13 1.57481 0.00007 -0.00014 0.00004 -0.00010 1.57471 A14 2.01240 -0.00003 0.00027 -0.00018 0.00009 2.01249 A15 1.99961 -0.00003 0.00046 -0.00006 0.00039 2.00000 A16 1.99552 0.00000 -0.00016 0.00000 -0.00016 1.99536 A17 1.98967 -0.00005 0.00012 0.00017 0.00029 1.98996 A18 1.88229 0.00003 -0.00045 0.00003 -0.00041 1.88188 A19 1.56702 -0.00006 0.00007 -0.00006 0.00001 1.56703 A20 1.95341 -0.00003 0.00035 0.00007 0.00042 1.95383 A21 2.06275 0.00006 0.00086 -0.00034 0.00052 2.06327 A22 1.99028 0.00002 -0.00035 0.00014 -0.00020 1.99007 A23 1.98530 0.00003 -0.00025 0.00009 -0.00016 1.98514 A24 1.89199 -0.00002 -0.00058 0.00009 -0.00049 1.89151 A25 2.22259 -0.00005 0.00077 -0.00013 0.00065 2.22324 A26 1.93406 0.00018 -0.00074 0.00007 -0.00067 1.93339 A27 2.12598 -0.00014 -0.00002 0.00006 0.00004 2.12602 A28 2.25837 -0.00003 -0.00035 0.00015 -0.00020 2.25817 A29 1.89264 0.00010 0.00030 -0.00007 0.00023 1.89288 A30 2.13073 -0.00007 0.00003 -0.00007 -0.00003 2.13069 A31 2.03481 -0.00010 0.00015 0.00002 0.00017 2.03498 A32 2.03974 0.00001 -0.00019 -0.00017 -0.00036 2.03938 A33 1.78686 0.00003 -0.00005 0.00004 -0.00002 1.78684 A34 1.91270 0.00006 0.00288 0.00067 0.00355 1.91625 A35 1.91174 0.00002 -0.00294 -0.00089 -0.00383 1.90791 A36 1.95598 -0.00004 0.00055 0.00007 0.00062 1.95660 A37 1.95811 -0.00003 -0.00024 0.00002 -0.00023 1.95789 A38 1.93274 -0.00003 -0.00019 0.00008 -0.00011 1.93263 A39 1.90755 0.00003 0.00251 0.00055 0.00306 1.91061 A40 1.91680 -0.00001 -0.00216 -0.00064 -0.00280 1.91400 A41 1.78795 0.00004 -0.00043 0.00000 -0.00043 1.78753 A42 1.93401 -0.00001 -0.00028 0.00001 -0.00027 1.93374 A43 1.95484 -0.00003 0.00058 0.00004 0.00062 1.95545 A44 1.95696 -0.00001 -0.00021 0.00004 -0.00017 1.95679 D1 -0.01658 -0.00003 -0.00059 0.00037 -0.00022 -0.01679 D2 -2.07944 0.00004 -0.00093 0.00033 -0.00061 -2.08005 D3 2.01798 0.00004 -0.00075 0.00016 -0.00059 2.01738 D4 1.96238 -0.00004 -0.00033 0.00030 -0.00003 1.96236 D5 -0.10048 0.00003 -0.00067 0.00026 -0.00042 -0.10090 D6 -2.28625 0.00003 -0.00049 0.00009 -0.00040 -2.28665 D7 -2.14152 -0.00010 -0.00041 0.00034 -0.00007 -2.14159 D8 2.07881 -0.00003 -0.00076 0.00030 -0.00046 2.07835 D9 -0.10696 -0.00003 -0.00058 0.00013 -0.00045 -0.10741 D10 0.01649 0.00003 0.00059 -0.00037 0.00021 0.01671 D11 2.04012 0.00002 0.00031 -0.00023 0.00007 2.04020 D12 -2.02656 0.00002 0.00060 -0.00035 0.00025 -2.02631 D13 -1.99115 -0.00002 0.00069 -0.00036 0.00033 -1.99082 D14 0.03248 -0.00003 0.00041 -0.00022 0.00019 0.03267 D15 2.24899 -0.00004 0.00071 -0.00034 0.00037 2.24935 D16 2.10730 -0.00004 0.00041 -0.00027 0.00015 2.10745 D17 -2.15225 -0.00006 0.00013 -0.00013 0.00001 -2.15225 D18 0.06425 -0.00006 0.00042 -0.00024 0.00018 0.06444 D19 -2.42405 -0.00002 0.00293 -0.00092 0.00201 -2.42203 D20 0.68180 -0.00004 0.00353 -0.00067 0.00286 0.68466 D21 2.02781 0.00002 0.00299 -0.00102 0.00197 2.02978 D22 -1.14952 0.00000 0.00359 -0.00078 0.00281 -1.14671 D23 -0.19221 -0.00002 0.00269 -0.00089 0.00180 -0.19041 D24 2.91364 -0.00004 0.00329 -0.00064 0.00264 2.91629 D25 0.01664 0.00003 0.00059 -0.00038 0.00021 0.01685 D26 -2.02956 0.00000 0.00078 -0.00035 0.00043 -2.02913 D27 2.05315 0.00001 0.00075 -0.00018 0.00058 2.05373 D28 2.06407 0.00001 0.00077 -0.00024 0.00053 2.06460 D29 0.01787 -0.00003 0.00096 -0.00022 0.00074 0.01862 D30 -2.18260 -0.00002 0.00094 -0.00005 0.00089 -2.18171 D31 -2.01892 0.00000 0.00071 -0.00029 0.00042 -2.01851 D32 2.21806 -0.00003 0.00090 -0.00027 0.00063 2.21869 D33 0.01759 -0.00003 0.00088 -0.00010 0.00078 0.01836 D34 -0.01658 -0.00003 -0.00059 0.00037 -0.00022 -0.01680 D35 -2.00667 0.00003 -0.00095 0.00030 -0.00065 -2.00731 D36 2.09450 0.00001 0.00035 -0.00002 0.00034 2.09484 D37 2.04450 -0.00003 -0.00040 0.00019 -0.00021 2.04430 D38 0.05442 0.00003 -0.00076 0.00012 -0.00064 0.05378 D39 -2.12759 0.00002 0.00055 -0.00020 0.00034 -2.12725 D40 -2.06192 -0.00002 -0.00105 0.00038 -0.00067 -2.06259 D41 2.23119 0.00004 -0.00142 0.00031 -0.00111 2.23008 D42 0.04917 0.00002 -0.00011 -0.00001 -0.00012 0.04905 D43 1.99329 -0.00002 0.00524 -0.00172 0.00352 1.99681 D44 -1.20620 -0.00002 0.00504 -0.00146 0.00358 -1.20262 D45 0.18928 0.00000 0.00481 -0.00150 0.00331 0.19259 D46 -3.01021 0.00001 0.00461 -0.00124 0.00337 -3.00684 D47 -2.04433 -0.00003 0.00593 -0.00183 0.00410 -2.04024 D48 1.03936 -0.00003 0.00573 -0.00157 0.00416 1.04352 D49 3.13936 0.00002 0.00219 0.00040 0.00259 -3.14124 D50 -0.03567 0.00000 0.00277 0.00062 0.00339 -0.03228 D51 3.14154 0.00003 0.00135 0.00044 0.00179 -3.13985 D52 -0.05285 0.00004 0.00115 0.00069 0.00184 -0.05101 D53 -3.12135 0.00002 0.04712 0.01197 0.05909 -3.06226 D54 -1.04256 0.00002 0.04902 0.01237 0.06139 -0.98117 D55 1.08103 0.00004 0.04874 0.01233 0.06108 1.14210 D56 -1.13140 0.00002 0.03960 0.01003 0.04963 -1.08178 D57 0.99369 0.00002 0.03949 0.00999 0.04947 1.04316 D58 3.07605 0.00002 0.03803 0.00974 0.04778 3.12382 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.105897 0.001800 NO RMS Displacement 0.024856 0.001200 NO Predicted change in Energy=-4.794102D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188262 -0.516291 0.090765 2 6 0 1.728946 -0.430562 -0.073406 3 6 0 1.654965 1.110386 -0.030828 4 6 0 0.117099 1.037365 0.159627 5 1 0 -0.330090 -0.909497 -0.814133 6 1 0 2.108254 -0.856660 -1.007983 7 1 0 2.294059 -0.874197 0.760029 8 1 0 1.972504 1.619958 -0.947127 9 1 0 2.189749 1.571642 0.813960 10 1 0 -0.464496 1.464572 -0.686130 11 6 0 -0.309384 -1.308745 1.273070 12 6 0 -0.367106 1.672929 1.438529 13 8 0 -1.241077 -2.076278 1.301371 14 8 0 0.230938 2.368278 2.221702 15 8 0 0.481827 -1.086608 2.377842 16 8 0 -1.709878 1.396241 1.582149 17 6 0 0.113861 -1.792179 3.594333 18 1 0 0.825174 -1.389719 4.323477 19 1 0 -0.922423 -1.559846 3.858451 20 1 0 0.242827 -2.867822 3.441875 21 6 0 -2.366736 1.929012 2.762846 22 1 0 -1.908052 1.501678 3.659380 23 1 0 -2.286567 3.020391 2.767952 24 1 0 -3.400715 1.591972 2.629515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551776 0.000000 3 C 2.193646 1.543310 0.000000 4 C 1.556809 2.192525 1.551334 0.000000 5 H 1.114513 2.240019 2.938357 2.222265 0.000000 6 H 2.238184 1.094929 2.242672 2.985858 2.446608 7 H 2.238391 1.100354 2.229903 2.958667 3.060293 8 H 2.970572 2.242173 1.095490 2.237599 3.423123 9 H 2.981347 2.237985 1.101098 2.238187 3.893113 10 H 2.225641 2.962794 2.246549 1.111784 2.381314 11 C 1.507807 2.595957 3.378019 2.631706 2.125146 12 C 2.630130 3.332274 2.562076 1.507974 3.427066 13 O 2.437650 3.663253 4.507398 3.583712 2.581982 14 O 3.586566 3.917276 2.946869 2.456917 4.502761 15 O 2.375325 2.827423 3.464784 3.092696 3.298376 16 O 3.079763 4.231262 3.742402 2.343118 3.600335 17 C 3.729399 4.232588 4.893023 4.450116 4.517830 18 H 4.368569 4.590138 5.089111 4.871320 5.287749 19 H 4.064246 4.874888 5.375831 4.637609 4.754667 20 H 4.094218 4.528354 5.466255 5.102887 4.719839 21 C 4.432554 5.512396 4.964759 3.706915 4.999984 22 H 4.604535 5.558326 5.144495 4.070023 5.321282 23 H 5.079392 6.008887 5.197784 4.063663 5.665965 24 H 4.875529 6.140834 5.733171 4.333930 5.248314 6 7 8 9 10 6 H 0.000000 7 H 1.777836 0.000000 8 H 2.481082 3.039504 0.000000 9 H 3.036902 2.448656 1.775094 0.000000 10 H 3.480050 3.894977 2.455857 3.050697 0.000000 11 C 3.354483 2.688859 4.325921 3.840974 3.399090 12 C 4.302517 3.745665 3.341847 2.633981 2.137072 13 O 4.247187 3.772961 5.389342 5.031447 4.134109 14 O 4.935120 4.111764 3.692495 2.540337 3.123428 15 O 3.763237 2.438570 4.539057 3.525482 4.097801 16 O 5.134440 4.675712 4.472944 3.978439 2.588578 17 C 5.102363 3.691779 5.976796 4.832709 5.409555 18 H 5.509530 3.888644 6.176876 4.790453 5.908164 19 H 5.775955 4.518417 6.448670 5.362906 5.478141 20 H 5.227411 3.921020 6.511167 5.514099 6.025809 21 C 6.481100 5.795883 5.717379 4.968644 3.966063 22 H 6.593690 5.631052 6.024335 4.989317 4.579158 23 H 6.971633 6.338904 5.822604 5.094542 4.203713 24 H 7.041018 6.481313 6.454815 5.877920 4.430702 11 12 13 14 15 11 C 0.000000 12 C 2.986818 0.000000 13 O 1.207460 3.852167 0.000000 14 O 3.835668 1.206038 4.771574 0.000000 15 O 1.376910 3.036122 2.259786 3.467502 0.000000 16 O 3.061676 1.378485 3.515252 2.262886 3.406059 17 C 2.408548 4.109232 2.678477 4.382605 1.453643 18 H 3.255574 4.373130 3.724766 4.346622 1.998815 19 H 2.668907 4.076179 2.628099 4.409008 2.094773 20 H 2.727522 5.000383 2.722181 5.376403 2.088543 21 C 4.115239 2.412035 4.409690 2.689554 4.166113 22 H 4.018543 2.708508 4.336684 2.719042 3.748744 23 H 4.988520 2.695802 5.405547 2.657342 4.968262 24 H 4.450891 3.260029 4.459155 3.736023 4.723586 16 17 18 19 20 16 O 0.000000 17 C 4.188189 0.000000 18 H 4.658642 1.095259 0.000000 19 H 3.813147 1.094359 1.816394 0.000000 20 H 5.045183 1.094022 1.816903 1.800596 0.000000 21 C 1.452361 4.548844 4.861875 3.931732 5.502773 22 H 2.089325 3.865469 4.033823 3.222425 4.875051 23 H 2.092024 5.441119 5.617086 4.901902 6.443839 24 H 1.998554 4.973489 5.442254 4.193587 5.815935 21 22 23 24 21 C 0.000000 22 H 1.093973 0.000000 23 H 1.094332 1.801223 0.000000 24 H 1.095667 1.815714 1.816830 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.057911 -0.801756 0.841055 2 6 0 1.743326 -1.777313 -0.152173 3 6 0 0.381233 -2.436139 -0.456242 4 6 0 -0.319514 -1.449617 0.514513 5 1 0 1.350235 -0.975984 1.902343 6 1 0 2.491338 -2.434441 0.303383 7 1 0 2.204439 -1.282766 -1.020261 8 1 0 0.295942 -3.489668 -0.168316 9 1 0 0.051639 -2.345042 -1.502897 10 1 0 -0.771594 -1.936292 1.406049 11 6 0 1.242153 0.668161 0.560198 12 6 0 -1.371655 -0.593723 -0.144600 13 8 0 1.455437 1.546402 1.360924 14 8 0 -1.858250 -0.690185 -1.243894 15 8 0 1.180147 0.918485 -0.792345 16 8 0 -1.796389 0.352327 0.763591 17 6 0 1.343375 2.302373 -1.206213 18 1 0 1.172314 2.246079 -2.286565 19 1 0 0.600493 2.929512 -0.703774 20 1 0 2.357446 2.634883 -0.965416 21 6 0 -2.819977 1.279648 0.314483 22 1 0 -2.436610 1.867452 -0.524738 23 1 0 -3.716993 0.724903 0.022624 24 1 0 -2.987318 1.895334 1.205221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0509947 0.9119586 0.6485057 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.7269472417 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000404 -0.001050 -0.000425 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.269800737099 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9935 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 -0.000226565 -0.000471197 -0.000321011 2 6 0.000070675 -0.000028531 0.000475566 3 6 -0.000161169 0.000024886 -0.000427422 4 6 0.000270075 0.000607883 0.000254136 5 1 0.000010567 0.000004750 0.000186964 6 1 -0.000011061 0.000027128 -0.000116803 7 1 -0.000040579 -0.000000175 -0.000123825 8 1 -0.000011403 -0.000077006 0.000078928 9 1 0.000015333 -0.000004477 0.000184139 10 1 -0.000056789 -0.000069392 -0.000121200 11 6 0.000209539 0.000025051 0.000014654 12 6 -0.000161255 0.000007808 -0.000158314 13 8 0.000104709 0.000111913 0.000004440 14 8 -0.000007080 -0.000076660 0.000040384 15 8 -0.000097994 -0.000237811 0.000118681 16 8 0.000176497 0.000021459 -0.000032460 17 6 0.000039301 0.000151629 -0.000327047 18 1 0.000004178 0.000004436 0.000087967 19 1 -0.000054617 -0.000006357 0.000066674 20 1 0.000021453 -0.000061803 0.000025325 21 6 -0.000114488 0.000030693 -0.000040247 22 1 0.000002151 -0.000025704 0.000077493 23 1 -0.000008609 0.000034603 -0.000004798 24 1 0.000027133 0.000006874 0.000057776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607883 RMS 0.000161578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444602 RMS 0.000076861 Search for a local minimum. Step number 19 out of a maximum of 136 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 11 12 13 14 15 16 17 18 19 DE= -5.74D-06 DEPred=-4.79D-07 R= 1.20D+01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.2711D+00 4.0674D-01 Trust test= 1.20D+01 RLast= 1.36D-01 DXMaxT set to 7.56D-01 ITU= 1 1 1 0 0 1 1 1 -1 1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00163 0.00262 0.00306 0.01185 Eigenvalues --- 0.01295 0.02059 0.02305 0.02368 0.03148 Eigenvalues --- 0.03573 0.03789 0.04208 0.04426 0.04705 Eigenvalues --- 0.04954 0.04999 0.05590 0.05942 0.06199 Eigenvalues --- 0.06433 0.06738 0.08287 0.09517 0.10396 Eigenvalues --- 0.10474 0.10968 0.11033 0.12352 0.15685 Eigenvalues --- 0.15978 0.16019 0.16092 0.16249 0.16333 Eigenvalues --- 0.18569 0.19527 0.23394 0.24717 0.25138 Eigenvalues --- 0.25367 0.25731 0.26047 0.27099 0.28476 Eigenvalues --- 0.31206 0.31598 0.32350 0.32465 0.32611 Eigenvalues --- 0.32671 0.32781 0.34269 0.36244 0.37140 Eigenvalues --- 0.37207 0.37238 0.37247 0.37314 0.40428 Eigenvalues --- 0.40714 0.48987 0.51750 0.66092 0.79215 Eigenvalues --- 0.92719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.05516067D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.85775 -7.72776 4.24358 0.00000 -0.37357 Iteration 1 RMS(Cart)= 0.05914898 RMS(Int)= 0.00378774 Iteration 2 RMS(Cart)= 0.00396211 RMS(Int)= 0.00001011 Iteration 3 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93243 -0.00003 0.00030 -0.00044 -0.00014 2.93229 R2 2.94194 0.00044 -0.00037 0.00042 0.00005 2.94200 R3 2.10612 -0.00016 -0.00026 0.00002 -0.00024 2.10589 R4 2.84934 -0.00008 0.00021 -0.00023 -0.00002 2.84932 R5 2.91643 0.00004 -0.00015 0.00015 -0.00001 2.91643 R6 2.06912 0.00009 0.00019 -0.00011 0.00009 2.06920 R7 2.07937 -0.00011 -0.00008 0.00001 -0.00007 2.07930 R8 2.93160 -0.00011 0.00039 -0.00062 -0.00023 2.93137 R9 2.07018 -0.00011 -0.00010 0.00000 -0.00011 2.07007 R10 2.08077 0.00015 0.00019 -0.00007 0.00012 2.08090 R11 2.10097 0.00010 0.00031 -0.00014 0.00018 2.10114 R12 2.84966 -0.00002 -0.00001 -0.00019 -0.00020 2.84946 R13 2.28177 -0.00015 -0.00013 0.00008 -0.00005 2.28172 R14 2.60198 -0.00010 0.00017 -0.00009 0.00008 2.60206 R15 2.27908 -0.00002 0.00005 -0.00001 0.00004 2.27912 R16 2.60496 -0.00009 -0.00022 0.00016 -0.00006 2.60490 R17 2.74699 -0.00017 -0.00037 0.00030 -0.00007 2.74692 R18 2.74456 0.00013 -0.00003 0.00027 0.00023 2.74480 R19 2.06974 0.00006 0.00010 0.00004 0.00014 2.06988 R20 2.06804 0.00007 0.00068 0.00021 0.00089 2.06893 R21 2.06740 0.00006 -0.00061 -0.00004 -0.00064 2.06676 R22 2.06731 0.00007 0.00027 0.00017 0.00044 2.06775 R23 2.06799 0.00003 -0.00061 -0.00003 -0.00064 2.06735 R24 2.07051 -0.00003 0.00010 0.00001 0.00011 2.07062 A1 1.56573 -0.00007 0.00009 -0.00014 -0.00004 1.56569 A2 1.97726 0.00008 0.00062 -0.00014 0.00048 1.97774 A3 2.02604 -0.00007 -0.00065 0.00012 -0.00052 2.02552 A4 1.94630 0.00000 0.00033 0.00020 0.00053 1.94683 A5 2.06546 0.00013 -0.00050 0.00001 -0.00049 2.06496 A6 1.87310 -0.00006 0.00014 -0.00006 0.00008 1.87318 A7 1.57545 0.00004 -0.00003 0.00006 0.00003 1.57547 A8 1.99627 -0.00003 -0.00002 -0.00029 -0.00030 1.99596 A9 1.99051 0.00000 0.00045 -0.00023 0.00021 1.99072 A10 2.01387 -0.00009 -0.00018 -0.00002 -0.00020 2.01367 A11 1.98918 0.00006 0.00005 0.00028 0.00033 1.98951 A12 1.88777 0.00001 -0.00021 0.00016 -0.00005 1.88772 A13 1.57471 0.00010 -0.00001 0.00002 0.00001 1.57472 A14 2.01249 -0.00004 0.00028 0.00018 0.00045 2.01294 A15 2.00000 -0.00005 -0.00018 -0.00001 -0.00019 1.99981 A16 1.99536 0.00000 0.00042 -0.00014 0.00028 1.99564 A17 1.98996 -0.00007 -0.00005 -0.00042 -0.00047 1.98949 A18 1.88188 0.00006 -0.00036 0.00029 -0.00007 1.88181 A19 1.56703 -0.00007 0.00001 0.00002 0.00003 1.56706 A20 1.95383 -0.00004 -0.00048 0.00015 -0.00033 1.95350 A21 2.06327 0.00005 0.00042 -0.00026 0.00015 2.06342 A22 1.99007 0.00002 -0.00038 -0.00003 -0.00041 1.98966 A23 1.98514 0.00004 0.00068 -0.00028 0.00040 1.98554 A24 1.89151 -0.00001 -0.00023 0.00033 0.00010 1.89161 A25 2.22324 -0.00013 0.00084 -0.00040 0.00044 2.22368 A26 1.93339 0.00027 -0.00051 0.00014 -0.00037 1.93302 A27 2.12602 -0.00014 -0.00025 0.00028 0.00003 2.12605 A28 2.25817 -0.00002 0.00001 0.00020 0.00021 2.25838 A29 1.89288 0.00009 0.00026 -0.00023 0.00003 1.89291 A30 2.13069 -0.00007 -0.00020 0.00010 -0.00011 2.13059 A31 2.03498 -0.00008 0.00031 0.00072 0.00102 2.03600 A32 2.03938 0.00005 -0.00081 0.00064 -0.00018 2.03920 A33 1.78684 0.00007 0.00033 0.00069 0.00100 1.78784 A34 1.91625 0.00007 0.00838 0.00099 0.00937 1.92562 A35 1.90791 0.00002 -0.00848 -0.00132 -0.00979 1.89812 A36 1.95660 -0.00007 0.00087 -0.00027 0.00058 1.95718 A37 1.95789 -0.00005 -0.00074 -0.00018 -0.00093 1.95696 A38 1.93263 -0.00003 -0.00033 0.00012 -0.00021 1.93243 A39 1.91061 0.00003 0.00691 0.00095 0.00786 1.91847 A40 1.91400 -0.00001 -0.00654 -0.00086 -0.00740 1.90660 A41 1.78753 0.00006 -0.00075 0.00042 -0.00034 1.78718 A42 1.93374 -0.00001 -0.00049 -0.00004 -0.00052 1.93323 A43 1.95545 -0.00006 0.00108 -0.00027 0.00080 1.95626 A44 1.95679 -0.00002 -0.00020 -0.00016 -0.00037 1.95642 D1 -0.01679 -0.00003 0.00196 -0.00103 0.00093 -0.01587 D2 -2.08005 0.00005 0.00219 -0.00098 0.00121 -2.07883 D3 2.01738 0.00005 0.00210 -0.00074 0.00136 2.01874 D4 1.96236 -0.00005 0.00248 -0.00091 0.00157 1.96393 D5 -0.10090 0.00003 0.00271 -0.00085 0.00186 -0.09903 D6 -2.28665 0.00004 0.00262 -0.00062 0.00201 -2.28465 D7 -2.14159 -0.00013 0.00268 -0.00101 0.00167 -2.13991 D8 2.07835 -0.00004 0.00291 -0.00095 0.00196 2.08031 D9 -0.10741 -0.00004 0.00282 -0.00072 0.00210 -0.10531 D10 0.01671 0.00004 -0.00195 0.00103 -0.00092 0.01579 D11 2.04020 0.00002 -0.00245 0.00103 -0.00142 2.03878 D12 -2.02631 0.00001 -0.00287 0.00142 -0.00145 -2.02776 D13 -1.99082 -0.00002 -0.00273 0.00121 -0.00152 -1.99234 D14 0.03267 -0.00004 -0.00323 0.00121 -0.00202 0.03065 D15 2.24935 -0.00004 -0.00365 0.00160 -0.00205 2.24730 D16 2.10745 -0.00005 -0.00281 0.00110 -0.00171 2.10574 D17 -2.15225 -0.00007 -0.00330 0.00110 -0.00220 -2.15445 D18 0.06444 -0.00007 -0.00372 0.00149 -0.00224 0.06220 D19 -2.42203 -0.00003 -0.00428 -0.00215 -0.00643 -2.42846 D20 0.68466 -0.00005 -0.00192 -0.00140 -0.00332 0.68134 D21 2.02978 0.00002 -0.00364 -0.00206 -0.00570 2.02408 D22 -1.14671 0.00000 -0.00127 -0.00132 -0.00259 -1.14930 D23 -0.19041 -0.00003 -0.00382 -0.00229 -0.00611 -0.19652 D24 2.91629 -0.00005 -0.00145 -0.00155 -0.00300 2.91329 D25 0.01685 0.00004 -0.00197 0.00104 -0.00093 0.01593 D26 -2.02913 0.00000 -0.00251 0.00115 -0.00137 -2.03050 D27 2.05373 0.00000 -0.00208 0.00058 -0.00150 2.05223 D28 2.06460 0.00001 -0.00206 0.00074 -0.00131 2.06329 D29 0.01862 -0.00003 -0.00259 0.00085 -0.00175 0.01687 D30 -2.18171 -0.00003 -0.00216 0.00028 -0.00188 -2.18359 D31 -2.01851 0.00000 -0.00247 0.00121 -0.00126 -2.01977 D32 2.21869 -0.00003 -0.00301 0.00131 -0.00169 2.21700 D33 0.01836 -0.00003 -0.00257 0.00075 -0.00182 0.01654 D34 -0.01680 -0.00004 0.00196 -0.00104 0.00093 -0.01587 D35 -2.00731 0.00004 0.00256 -0.00120 0.00136 -2.00596 D36 2.09484 0.00000 0.00261 -0.00139 0.00122 2.09606 D37 2.04430 -0.00003 0.00237 -0.00086 0.00151 2.04581 D38 0.05378 0.00004 0.00297 -0.00103 0.00194 0.05573 D39 -2.12725 0.00000 0.00302 -0.00122 0.00181 -2.12544 D40 -2.06259 -0.00001 0.00218 -0.00093 0.00125 -2.06134 D41 2.23008 0.00006 0.00278 -0.00110 0.00168 2.23176 D42 0.04905 0.00002 0.00283 -0.00129 0.00154 0.05059 D43 1.99681 -0.00004 -0.00175 -0.00361 -0.00535 1.99146 D44 -1.20262 -0.00001 -0.00024 -0.00243 -0.00268 -1.20529 D45 0.19259 -0.00001 -0.00245 -0.00330 -0.00575 0.18684 D46 -3.00684 0.00002 -0.00095 -0.00212 -0.00307 -3.00991 D47 -2.04024 -0.00005 -0.00229 -0.00331 -0.00559 -2.04583 D48 1.04352 -0.00003 -0.00078 -0.00213 -0.00292 1.04060 D49 -3.14124 0.00001 0.00676 -0.00105 0.00570 -3.13553 D50 -0.03228 0.00000 0.00900 -0.00037 0.00862 -0.02365 D51 -3.13985 0.00003 0.00490 0.00050 0.00539 -3.13446 D52 -0.05101 0.00006 0.00627 0.00157 0.00784 -0.04317 D53 -3.06226 0.00002 0.13488 0.01771 0.15259 -2.90967 D54 -0.98117 0.00001 0.13985 0.01822 0.15810 -0.82307 D55 1.14210 0.00003 0.13934 0.01815 0.15746 1.29957 D56 -1.08178 0.00001 0.11313 0.01506 0.12820 -0.95358 D57 1.04316 0.00002 0.11277 0.01508 0.12783 1.17100 D58 3.12382 0.00002 0.10918 0.01472 0.12391 -3.03546 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.283887 0.001800 NO RMS Displacement 0.059657 0.001200 NO Predicted change in Energy=-5.097669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180375 -0.512559 0.088901 2 6 0 1.721458 -0.438350 -0.076421 3 6 0 1.660008 1.102880 -0.025131 4 6 0 0.121737 1.041306 0.165109 5 1 0 -0.342340 -0.897893 -0.816720 6 1 0 2.096035 -0.862081 -1.014032 7 1 0 2.284000 -0.891515 0.753568 8 1 0 1.981891 1.615446 -0.938173 9 1 0 2.198221 1.554800 0.822605 10 1 0 -0.456128 1.476906 -0.679047 11 6 0 -0.321658 -1.305884 1.268753 12 6 0 -0.357855 1.674853 1.446623 13 8 0 -1.262729 -2.061832 1.297391 14 8 0 0.246601 2.357646 2.235928 15 8 0 0.475530 -1.097111 2.371884 16 8 0 -1.703633 1.411410 1.586673 17 6 0 0.110036 -1.809891 3.584868 18 1 0 0.713588 -1.304416 4.346426 19 1 0 -0.963367 -1.710073 3.775914 20 1 0 0.386685 -2.861906 3.471419 21 6 0 -2.358123 1.950573 2.765935 22 1 0 -1.829048 1.626107 3.667097 23 1 0 -2.377999 3.042382 2.699747 24 1 0 -3.361346 1.515219 2.697952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551701 0.000000 3 C 2.193618 1.543307 0.000000 4 C 1.556837 2.192447 1.551213 0.000000 5 H 1.114388 2.240197 2.939235 2.222577 0.000000 6 H 2.237941 1.094975 2.242569 2.985148 2.446607 7 H 2.238444 1.100316 2.230101 2.959301 3.059985 8 H 2.971321 2.242436 1.095435 2.237642 3.425445 9 H 2.980603 2.237900 1.101163 2.237803 3.893268 10 H 2.225499 2.961965 2.246226 1.111878 2.381506 11 C 1.507797 2.595463 3.376874 2.631336 2.125107 12 C 2.630185 3.332992 2.562223 1.507869 3.426658 13 O 2.437877 3.664481 4.506313 3.581658 2.582892 14 O 3.584995 3.916600 2.946955 2.456956 4.501560 15 O 2.375043 2.824978 3.462460 3.093195 3.297847 16 O 3.081309 4.233053 3.742617 2.343031 3.600318 17 C 3.729585 4.228811 4.890679 4.452439 4.517782 18 H 4.363241 4.618165 5.079498 4.830747 5.285671 19 H 4.041812 4.864776 5.407656 4.667488 4.705060 20 H 4.123521 4.499157 5.437531 5.122202 4.772521 21 C 4.435933 5.516241 4.965280 3.706854 5.001255 22 H 4.627651 5.557157 5.106841 4.051108 5.355883 23 H 5.098960 6.052119 5.243294 4.083794 5.659965 24 H 4.843843 6.111339 5.727059 4.332638 5.224023 6 7 8 9 10 6 H 0.000000 7 H 1.777809 0.000000 8 H 2.481316 3.039426 0.000000 9 H 3.037267 2.448791 1.775053 0.000000 10 H 3.478018 3.894881 2.455662 3.050670 0.000000 11 C 3.354594 2.688228 4.325624 3.838273 3.399400 12 C 4.302608 3.747795 3.341435 2.633882 2.137127 13 O 4.250102 3.774212 5.389590 5.028282 4.132744 14 O 4.934500 4.111622 3.692832 2.539855 3.125157 15 O 3.761077 2.435525 4.536912 3.521443 4.098991 16 O 5.135163 4.679610 4.472087 3.978545 2.587285 17 C 5.098275 3.685891 5.974502 4.828225 5.413367 18 H 5.553497 3.942754 6.169374 4.774575 5.861686 19 H 5.746529 4.511098 6.477363 5.420061 5.500981 20 H 5.200043 3.856029 6.483507 5.459411 6.063166 21 C 6.483725 5.803136 5.715631 4.969249 3.963565 22 H 6.596235 5.634202 5.977614 4.931035 4.560278 23 H 7.003853 6.402920 5.854848 5.165109 4.190531 24 H 7.015225 6.437618 6.463871 5.867476 4.454872 11 12 13 14 15 11 C 0.000000 12 C 2.986259 0.000000 13 O 1.207433 3.847581 0.000000 14 O 3.831422 1.206058 4.763477 0.000000 15 O 1.376951 3.038819 2.259816 3.465002 0.000000 16 O 3.065064 1.378454 3.513046 2.262810 3.414379 17 C 2.409309 4.115150 2.679647 4.382540 1.453606 18 H 3.247123 4.293355 3.711620 4.252409 1.999615 19 H 2.619354 4.153307 2.521196 4.514633 2.101771 20 H 2.788314 5.023577 2.843780 5.365612 2.081195 21 C 4.122288 2.411986 4.410884 2.689089 4.180100 22 H 4.076867 2.664073 4.420081 2.625207 3.795335 23 H 5.018336 2.742523 5.409568 2.751821 5.038404 24 H 4.386449 3.257647 4.377334 3.733689 4.653193 16 17 18 19 20 16 O 0.000000 17 C 4.202257 0.000000 18 H 4.564527 1.095331 0.000000 19 H 3.883867 1.094832 1.817201 0.000000 20 H 5.116926 1.093682 1.816116 1.800577 0.000000 21 C 1.452485 4.572040 4.746399 4.045457 5.584947 22 H 2.095230 3.946251 3.938839 3.448382 5.008994 23 H 2.086569 5.524338 5.582482 5.073967 6.565026 24 H 1.998432 4.888095 5.222346 4.161107 5.814225 21 22 23 24 21 C 0.000000 22 H 1.094207 0.000000 23 H 1.093994 1.800818 0.000000 24 H 1.095724 1.816446 1.816370 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.049875 -0.807345 0.844880 2 6 0 1.733368 -1.786730 -0.145785 3 6 0 0.368355 -2.436213 -0.456765 4 6 0 -0.330124 -1.446725 0.512411 5 1 0 1.336911 -0.982828 1.907273 6 1 0 2.474573 -2.449263 0.313165 7 1 0 2.202292 -1.294867 -1.011161 8 1 0 0.274655 -3.489674 -0.171431 9 1 0 0.043795 -2.340770 -1.504674 10 1 0 -0.787934 -1.932112 1.401839 11 6 0 1.243860 0.661315 0.564063 12 6 0 -1.375032 -0.583952 -0.148998 13 8 0 1.453367 1.539892 1.365376 14 8 0 -1.854864 -0.672816 -1.251921 15 8 0 1.192420 0.910282 -0.789215 16 8 0 -1.800130 0.360887 0.760235 17 6 0 1.372957 2.291248 -1.205520 18 1 0 1.051237 2.266048 -2.252235 19 1 0 0.750084 2.956095 -0.598342 20 1 0 2.430085 2.553267 -1.105692 21 6 0 -2.822363 1.289876 0.311086 22 1 0 -2.495048 1.789731 -0.605592 23 1 0 -3.756127 0.745040 0.143572 24 1 0 -2.896254 1.984527 1.155250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0519866 0.9094864 0.6482919 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.6549858955 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000301 0.000620 0.003265 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.269812407928 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9935 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 -0.000234991 -0.000502449 -0.000225092 2 6 0.000112568 -0.000020758 0.000350301 3 6 -0.000101499 0.000052040 -0.000337122 4 6 0.000198530 0.000609055 0.000120106 5 1 -0.000000931 0.000015875 0.000146937 6 1 0.000003443 0.000032021 -0.000106176 7 1 -0.000032489 0.000014998 -0.000100828 8 1 -0.000011487 -0.000095397 0.000055295 9 1 0.000037669 -0.000015325 0.000170906 10 1 -0.000062679 -0.000075630 -0.000093697 11 6 0.000334935 0.000137483 0.000117954 12 6 -0.000209511 -0.000006289 -0.000155493 13 8 -0.000007992 0.000024043 -0.000070722 14 8 0.000023315 -0.000059626 0.000054377 15 8 -0.000269445 -0.000310771 -0.000018597 16 8 0.000267182 0.000077793 0.000054578 17 6 0.000197887 0.000190401 -0.000195872 18 1 -0.000043259 -0.000042909 0.000159020 19 1 -0.000092050 0.000071785 0.000061713 20 1 0.000063356 -0.000085450 -0.000018219 21 6 -0.000209078 -0.000020872 -0.000121444 22 1 0.000029363 -0.000076478 0.000089641 23 1 -0.000005309 0.000052847 -0.000045794 24 1 0.000012472 0.000033612 0.000108226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609055 RMS 0.000162102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446077 RMS 0.000079686 Search for a local minimum. Step number 20 out of a maximum of 136 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 14 15 16 17 18 19 20 DE= -1.17D-05 DEPred=-5.10D-06 R= 2.29D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 1.2711D+00 1.0481D+00 Trust test= 2.29D+00 RLast= 3.49D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 0 0 1 1 1 -1 1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00164 0.00260 0.00304 0.01189 Eigenvalues --- 0.01297 0.02046 0.02305 0.02368 0.03148 Eigenvalues --- 0.03589 0.03816 0.04211 0.04426 0.04675 Eigenvalues --- 0.04959 0.05005 0.05552 0.05943 0.06200 Eigenvalues --- 0.06422 0.06633 0.08287 0.09430 0.10390 Eigenvalues --- 0.10465 0.10989 0.11032 0.12263 0.15682 Eigenvalues --- 0.15998 0.16020 0.16085 0.16167 0.16903 Eigenvalues --- 0.18614 0.19507 0.23459 0.24761 0.25181 Eigenvalues --- 0.25400 0.25927 0.26407 0.27130 0.28447 Eigenvalues --- 0.31212 0.31560 0.32350 0.32469 0.32611 Eigenvalues --- 0.32673 0.32786 0.34167 0.36223 0.37137 Eigenvalues --- 0.37201 0.37237 0.37247 0.37297 0.40523 Eigenvalues --- 0.40796 0.49084 0.51770 0.59110 0.79204 Eigenvalues --- 0.89705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.17608068D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14287 0.10471 -1.46428 0.26513 0.95157 Iteration 1 RMS(Cart)= 0.00949448 RMS(Int)= 0.00002438 Iteration 2 RMS(Cart)= 0.00003598 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93229 0.00004 0.00001 0.00010 0.00011 2.93240 R2 2.94200 0.00045 0.00114 0.00013 0.00127 2.94327 R3 2.10589 -0.00012 -0.00049 0.00001 -0.00049 2.10540 R4 2.84932 -0.00003 -0.00018 -0.00003 -0.00021 2.84911 R5 2.91643 0.00003 0.00004 -0.00003 0.00002 2.91645 R6 2.06920 0.00008 0.00036 0.00001 0.00037 2.06957 R7 2.07930 -0.00010 -0.00040 0.00002 -0.00039 2.07891 R8 2.93137 -0.00004 -0.00049 0.00016 -0.00033 2.93104 R9 2.07007 -0.00009 -0.00037 -0.00001 -0.00038 2.06969 R10 2.08090 0.00014 0.00054 0.00003 0.00058 2.08147 R11 2.10114 0.00007 0.00023 0.00001 0.00024 2.10138 R12 2.84946 0.00002 -0.00026 -0.00003 -0.00029 2.84917 R13 2.28172 -0.00001 0.00006 0.00007 0.00013 2.28185 R14 2.60206 -0.00012 -0.00020 -0.00019 -0.00039 2.60167 R15 2.27912 0.00001 0.00002 0.00004 0.00006 2.27918 R16 2.60490 -0.00010 -0.00021 -0.00007 -0.00028 2.60462 R17 2.74692 -0.00009 -0.00041 0.00011 -0.00030 2.74662 R18 2.74480 0.00010 0.00020 -0.00001 0.00019 2.74499 R19 2.06988 0.00007 0.00021 0.00000 0.00021 2.07008 R20 2.06893 0.00011 0.00013 0.00019 0.00032 2.06925 R21 2.06676 0.00010 0.00022 0.00007 0.00029 2.06705 R22 2.06775 0.00011 0.00015 0.00014 0.00030 2.06805 R23 2.06735 0.00006 0.00008 0.00002 0.00010 2.06745 R24 2.07062 -0.00003 -0.00013 0.00002 -0.00011 2.07051 A1 1.56569 -0.00008 -0.00034 0.00000 -0.00034 1.56535 A2 1.97774 0.00007 0.00101 -0.00004 0.00098 1.97872 A3 2.02552 -0.00003 -0.00046 0.00039 -0.00007 2.02545 A4 1.94683 -0.00001 0.00018 -0.00014 0.00004 1.94687 A5 2.06496 0.00013 -0.00005 -0.00012 -0.00017 2.06479 A6 1.87318 -0.00006 -0.00025 -0.00009 -0.00034 1.87284 A7 1.57547 0.00005 0.00020 0.00002 0.00022 1.57569 A8 1.99596 -0.00002 -0.00069 0.00013 -0.00057 1.99539 A9 1.99072 -0.00001 0.00058 -0.00001 0.00056 1.99129 A10 2.01367 -0.00009 -0.00093 -0.00004 -0.00098 2.01269 A11 1.98951 0.00004 0.00081 -0.00014 0.00068 1.99018 A12 1.88772 0.00002 0.00005 0.00004 0.00009 1.88781 A13 1.57472 0.00009 0.00021 0.00003 0.00024 1.57496 A14 2.01294 -0.00006 0.00021 -0.00021 0.00000 2.01294 A15 1.99981 -0.00005 -0.00097 -0.00005 -0.00103 1.99878 A16 1.99564 -0.00001 0.00072 -0.00002 0.00070 1.99634 A17 1.98949 -0.00004 -0.00085 0.00019 -0.00065 1.98883 A18 1.88181 0.00006 0.00056 0.00005 0.00061 1.88242 A19 1.56706 -0.00006 0.00000 -0.00005 -0.00006 1.56700 A20 1.95350 -0.00003 -0.00140 0.00000 -0.00140 1.95211 A21 2.06342 0.00003 -0.00044 -0.00016 -0.00060 2.06282 A22 1.98966 0.00002 -0.00004 0.00023 0.00019 1.98985 A23 1.98554 0.00005 0.00087 -0.00002 0.00085 1.98640 A24 1.89161 -0.00001 0.00081 0.00001 0.00082 1.89243 A25 2.22368 -0.00022 -0.00058 -0.00026 -0.00084 2.22284 A26 1.93302 0.00027 0.00093 -0.00005 0.00088 1.93390 A27 2.12605 -0.00005 -0.00035 0.00030 -0.00005 2.12600 A28 2.25838 -0.00002 0.00028 -0.00001 0.00027 2.25865 A29 1.89291 0.00005 -0.00013 -0.00009 -0.00022 1.89269 A30 2.13059 -0.00003 -0.00009 0.00012 0.00003 2.13062 A31 2.03600 0.00017 -0.00004 0.00104 0.00099 2.03699 A32 2.03920 0.00019 0.00023 0.00065 0.00087 2.04007 A33 1.78784 0.00023 0.00042 0.00130 0.00173 1.78958 A34 1.92562 -0.00003 -0.00021 0.00009 -0.00012 1.92550 A35 1.89812 -0.00005 0.00080 -0.00130 -0.00050 1.89762 A36 1.95718 -0.00012 -0.00060 -0.00035 -0.00095 1.95623 A37 1.95696 -0.00006 -0.00024 -0.00013 -0.00035 1.95661 A38 1.93243 0.00004 -0.00011 0.00039 0.00027 1.93270 A39 1.91847 -0.00003 -0.00045 0.00023 -0.00021 1.91825 A40 1.90660 -0.00006 0.00031 -0.00093 -0.00062 1.90598 A41 1.78718 0.00017 0.00032 0.00079 0.00111 1.78830 A42 1.93323 0.00004 0.00011 0.00021 0.00032 1.93355 A43 1.95626 -0.00008 -0.00041 -0.00018 -0.00058 1.95567 A44 1.95642 -0.00003 0.00010 -0.00011 0.00000 1.95642 D1 -0.01587 -0.00001 0.00207 0.00018 0.00224 -0.01362 D2 -2.07883 0.00006 0.00319 0.00018 0.00337 -2.07546 D3 2.01874 0.00005 0.00321 0.00003 0.00324 2.02198 D4 1.96393 -0.00005 0.00229 0.00002 0.00231 1.96624 D5 -0.09903 0.00002 0.00341 0.00003 0.00344 -0.09560 D6 -2.28465 0.00002 0.00344 -0.00012 0.00331 -2.28134 D7 -2.13991 -0.00011 0.00246 0.00020 0.00265 -2.13726 D8 2.08031 -0.00003 0.00357 0.00020 0.00378 2.08408 D9 -0.10531 -0.00004 0.00360 0.00005 0.00365 -0.10166 D10 0.01579 0.00002 -0.00205 -0.00018 -0.00223 0.01356 D11 2.03878 0.00001 -0.00237 0.00005 -0.00232 2.03646 D12 -2.02776 -0.00001 -0.00295 -0.00008 -0.00303 -2.03079 D13 -1.99234 -0.00002 -0.00305 -0.00011 -0.00316 -1.99550 D14 0.03065 -0.00003 -0.00336 0.00011 -0.00325 0.02740 D15 2.24730 -0.00004 -0.00394 -0.00002 -0.00396 2.24334 D16 2.10574 -0.00003 -0.00282 0.00025 -0.00257 2.10317 D17 -2.15445 -0.00004 -0.00314 0.00048 -0.00266 -2.15711 D18 0.06220 -0.00006 -0.00372 0.00035 -0.00337 0.05883 D19 -2.42846 -0.00003 -0.00824 -0.00215 -0.01039 -2.43885 D20 0.68134 -0.00006 -0.00800 -0.00242 -0.01042 0.67092 D21 2.02408 0.00001 -0.00745 -0.00234 -0.00979 2.01429 D22 -1.14930 -0.00002 -0.00721 -0.00262 -0.00982 -1.15912 D23 -0.19652 -0.00002 -0.00743 -0.00197 -0.00940 -0.20592 D24 2.91329 -0.00005 -0.00719 -0.00225 -0.00944 2.90385 D25 0.01593 0.00002 -0.00207 -0.00018 -0.00225 0.01368 D26 -2.03050 -0.00001 -0.00305 -0.00012 -0.00317 -2.03367 D27 2.05223 0.00000 -0.00314 0.00004 -0.00310 2.04913 D28 2.06329 0.00000 -0.00298 -0.00003 -0.00301 2.06028 D29 0.01687 -0.00002 -0.00396 0.00002 -0.00394 0.01293 D30 -2.18359 -0.00001 -0.00405 0.00019 -0.00387 -2.18745 D31 -2.01977 -0.00001 -0.00300 -0.00014 -0.00314 -2.02291 D32 2.21700 -0.00004 -0.00398 -0.00009 -0.00406 2.21293 D33 0.01654 -0.00002 -0.00407 0.00008 -0.00399 0.01255 D34 -0.01587 -0.00002 0.00207 0.00018 0.00224 -0.01363 D35 -2.00596 0.00004 0.00363 0.00016 0.00379 -2.00217 D36 2.09606 0.00000 0.00179 -0.00004 0.00176 2.09782 D37 2.04581 -0.00003 0.00258 -0.00004 0.00254 2.04835 D38 0.05573 0.00003 0.00415 -0.00006 0.00408 0.05981 D39 -2.12544 -0.00002 0.00231 -0.00026 0.00205 -2.12339 D40 -2.06134 0.00000 0.00325 0.00018 0.00342 -2.05792 D41 2.23176 0.00006 0.00481 0.00015 0.00497 2.23673 D42 0.05059 0.00001 0.00298 -0.00004 0.00294 0.05353 D43 1.99146 -0.00004 -0.00820 -0.00106 -0.00926 1.98219 D44 -1.20529 -0.00001 -0.00692 -0.00058 -0.00750 -1.21280 D45 0.18684 0.00000 -0.00851 -0.00089 -0.00940 0.17744 D46 -3.00991 0.00002 -0.00723 -0.00041 -0.00764 -3.01755 D47 -2.04583 -0.00006 -0.00979 -0.00119 -0.01098 -2.05681 D48 1.04060 -0.00004 -0.00851 -0.00071 -0.00922 1.03139 D49 -3.13553 0.00001 -0.00013 -0.00055 -0.00068 -3.13622 D50 -0.02365 -0.00003 0.00009 -0.00082 -0.00073 -0.02439 D51 -3.13446 0.00003 0.00059 0.00052 0.00111 -3.13335 D52 -0.04317 0.00005 0.00178 0.00095 0.00273 -0.04044 D53 -2.90967 0.00001 -0.00842 0.01001 0.00158 -2.90808 D54 -0.82307 -0.00001 -0.00896 0.01036 0.00138 -0.82169 D55 1.29957 -0.00002 -0.00874 0.01006 0.00133 1.30089 D56 -0.95358 0.00000 -0.00716 0.00951 0.00235 -0.95123 D57 1.17100 -0.00001 -0.00712 0.00932 0.00221 1.17321 D58 -3.03546 0.00002 -0.00667 0.00919 0.00252 -3.03293 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.037516 0.001800 NO RMS Displacement 0.009487 0.001200 NO Predicted change in Energy=-6.577067D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179211 -0.512818 0.091500 2 6 0 1.720079 -0.438424 -0.076270 3 6 0 1.659193 1.102735 -0.021947 4 6 0 0.120951 1.041755 0.167304 5 1 0 -0.345698 -0.898377 -0.812438 6 1 0 2.092427 -0.859594 -1.016148 7 1 0 2.284391 -0.893883 0.750986 8 1 0 1.982580 1.616919 -0.933305 9 1 0 2.196847 1.551809 0.828048 10 1 0 -0.456496 1.475933 -0.678036 11 6 0 -0.320703 -1.305365 1.272632 12 6 0 -0.360343 1.674863 1.448216 13 8 0 -1.267736 -2.053794 1.304907 14 8 0 0.245077 2.350257 2.243177 15 8 0 0.485078 -1.106758 2.371127 16 8 0 -1.708284 1.419675 1.581116 17 6 0 0.122190 -1.819168 3.584919 18 1 0 0.733440 -1.320550 4.345014 19 1 0 -0.949394 -1.711826 3.782940 20 1 0 0.390605 -2.872996 3.467145 21 6 0 -2.366381 1.960500 2.757728 22 1 0 -1.842718 1.633062 3.661165 23 1 0 -2.381197 3.052460 2.691814 24 1 0 -3.371180 1.529604 2.685676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551759 0.000000 3 C 2.193907 1.543317 0.000000 4 C 1.557510 2.192593 1.551039 0.000000 5 H 1.114131 2.240744 2.940903 2.223009 0.000000 6 H 2.237752 1.095170 2.242066 2.983689 2.446928 7 H 2.238731 1.100112 2.230422 2.961056 3.059687 8 H 2.972901 2.242286 1.095234 2.237814 3.429606 9 H 2.979269 2.237437 1.101468 2.237427 3.893474 10 H 2.225183 2.960466 2.246301 1.112005 2.380691 11 C 1.507686 2.595365 3.375628 2.631688 2.124566 12 C 2.630160 3.334396 2.562662 1.507716 3.425250 13 O 2.437338 3.666621 4.504567 3.578410 2.582303 14 O 3.582074 3.915636 2.947342 2.456997 4.498824 15 O 2.375504 2.821640 3.462255 3.099280 3.296771 16 O 3.084821 4.237114 3.743015 2.342603 3.599876 17 C 3.730118 4.226584 4.889721 4.457014 4.517026 18 H 4.364857 4.615122 5.079338 4.838273 5.286027 19 H 4.042041 4.862216 5.404040 4.669119 4.705703 20 H 4.124331 4.500049 5.439625 5.127079 4.770335 21 C 4.439157 5.521371 4.966649 3.706914 5.000242 22 H 4.629849 5.563541 5.109789 4.051260 5.353725 23 H 5.101816 6.055496 5.243156 4.083728 5.659695 24 H 4.848351 6.117385 5.728707 4.333033 5.223546 6 7 8 9 10 6 H 0.000000 7 H 1.777861 0.000000 8 H 2.480331 3.038430 0.000000 9 H 3.037569 2.448472 1.775533 0.000000 10 H 3.473617 3.894945 2.456446 3.051929 0.000000 11 C 3.355655 2.688484 4.325623 3.833947 3.399877 12 C 4.302632 3.752227 3.341301 2.634193 2.137701 13 O 4.254891 3.777542 5.389645 5.023057 4.129061 14 O 4.933462 4.112163 3.694150 2.539589 3.128918 15 O 3.757431 2.430575 4.536540 3.518412 4.105393 16 O 5.136755 4.688616 4.470312 3.979273 2.583390 17 C 5.096315 3.682721 5.973449 4.823693 5.418980 18 H 5.549899 3.937578 6.168446 4.770854 5.870885 19 H 5.745452 4.507675 6.474564 5.411241 5.505003 20 H 5.200952 3.857568 6.485189 5.459509 6.067396 21 C 6.486604 5.814137 5.714476 4.971291 3.960674 22 H 6.601208 5.646912 5.978488 4.934696 4.557956 23 H 7.004745 6.411564 5.851907 5.165662 4.188770 24 H 7.018744 6.449945 6.462770 5.869769 4.451160 11 12 13 14 15 11 C 0.000000 12 C 2.985659 0.000000 13 O 1.207501 3.840154 0.000000 14 O 3.824348 1.206090 4.750223 0.000000 15 O 1.376742 3.050233 2.259659 3.467698 0.000000 16 O 3.073497 1.378306 3.512174 2.262725 3.437706 17 C 2.409734 4.123904 2.680560 4.381721 1.453446 18 H 3.248227 4.308167 3.712763 4.258056 2.000905 19 H 2.619563 4.155428 2.521692 4.505347 2.101674 20 H 2.789143 5.032198 2.845429 5.366717 2.080812 21 C 4.129913 2.412591 4.408205 2.690053 4.205752 22 H 4.081172 2.663893 4.413101 2.623727 3.819613 23 H 5.024973 2.743749 5.407138 2.755300 5.061371 24 H 4.397630 3.258457 4.378555 3.734513 4.681888 16 17 18 19 20 16 O 0.000000 17 C 4.225632 0.000000 18 H 4.594560 1.095441 0.000000 19 H 3.902595 1.095001 1.816854 0.000000 20 H 5.137068 1.093833 1.816116 1.801011 0.000000 21 C 1.452584 4.600339 4.784732 4.067541 5.609539 22 H 2.095283 3.972979 3.978450 3.464265 5.032885 23 H 2.086252 5.549535 5.617585 5.093039 6.587493 24 H 1.999340 4.922046 5.265423 4.192362 5.843338 21 22 23 24 21 C 0.000000 22 H 1.094366 0.000000 23 H 1.094048 1.801193 0.000000 24 H 1.095666 1.816171 1.816368 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.038093 -0.814296 0.849929 2 6 0 1.719953 -1.799934 -0.135739 3 6 0 0.351458 -2.436694 -0.457581 4 6 0 -0.345228 -1.443502 0.508813 5 1 0 1.316408 -0.990306 1.914283 6 1 0 2.450543 -2.470112 0.329553 7 1 0 2.201070 -1.312926 -0.996898 8 1 0 0.246869 -3.489975 -0.176157 9 1 0 0.035471 -2.334765 -1.507817 10 1 0 -0.810292 -1.926373 1.396004 11 6 0 1.245149 0.652416 0.568858 12 6 0 -1.379822 -0.571453 -0.156282 13 8 0 1.446823 1.531084 1.372182 14 8 0 -1.848264 -0.648915 -1.264982 15 8 0 1.217210 0.899519 -0.785239 16 8 0 -1.809475 0.368337 0.755815 17 6 0 1.411599 2.278335 -1.201876 18 1 0 1.105554 2.254357 -2.253424 19 1 0 0.783292 2.948035 -0.605420 20 1 0 2.468797 2.534294 -1.086598 21 6 0 -2.824380 1.304890 0.305441 22 1 0 -2.488277 1.808751 -0.606039 23 1 0 -3.759211 0.764838 0.128309 24 1 0 -2.901503 1.995415 1.152619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0527187 0.9059164 0.6476775 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5119854104 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000380 0.002986 0.003860 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.269817038023 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 0.9935 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 -0.000025830 -0.000191148 -0.000090442 2 6 0.000024378 -0.000000455 0.000102526 3 6 -0.000041340 0.000027839 -0.000099201 4 6 0.000082257 0.000226025 -0.000008454 5 1 0.000002899 0.000003174 0.000037131 6 1 -0.000005758 0.000012709 -0.000032254 7 1 -0.000015676 -0.000000007 -0.000028823 8 1 -0.000012690 -0.000031588 0.000012187 9 1 -0.000001043 -0.000007080 0.000053398 10 1 -0.000010450 -0.000031614 -0.000024794 11 6 0.000111519 -0.000012738 0.000161959 12 6 -0.000118803 0.000019930 0.000025298 13 8 -0.000006141 0.000019858 -0.000021766 14 8 -0.000004612 -0.000029958 0.000010006 15 8 -0.000068099 -0.000044548 0.000025590 16 8 0.000067364 0.000025664 0.000015120 17 6 0.000023340 0.000006575 -0.000146384 18 1 -0.000025419 0.000006527 -0.000021714 19 1 -0.000029513 0.000033901 0.000037801 20 1 0.000024465 -0.000034071 0.000009713 21 6 -0.000000989 0.000012561 -0.000060988 22 1 0.000001473 -0.000029675 0.000047158 23 1 -0.000014369 0.000020542 -0.000015969 24 1 0.000043038 -0.000002422 0.000012903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226025 RMS 0.000058138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000180538 RMS 0.000033188 Search for a local minimum. Step number 21 out of a maximum of 136 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 15 16 17 18 19 20 21 DE= -4.63D-06 DEPred=-6.58D-06 R= 7.04D-01 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 1.7627D+00 1.1650D-01 Trust test= 7.04D-01 RLast= 3.88D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 0 0 1 1 1 -1 1 0 -1 1 -1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00014 0.00161 0.00188 0.00267 0.01197 Eigenvalues --- 0.01289 0.01924 0.02299 0.02354 0.03148 Eigenvalues --- 0.03461 0.03722 0.04228 0.04428 0.04603 Eigenvalues --- 0.04945 0.04968 0.05473 0.05942 0.06076 Eigenvalues --- 0.06199 0.06444 0.08265 0.08710 0.10386 Eigenvalues --- 0.10587 0.10924 0.11027 0.12173 0.15575 Eigenvalues --- 0.15778 0.16020 0.16029 0.16165 0.16877 Eigenvalues --- 0.18562 0.19504 0.22237 0.24568 0.25144 Eigenvalues --- 0.25356 0.25915 0.26181 0.26968 0.28547 Eigenvalues --- 0.29472 0.31252 0.31618 0.32375 0.32526 Eigenvalues --- 0.32611 0.32691 0.32917 0.34291 0.36456 Eigenvalues --- 0.37190 0.37232 0.37247 0.37275 0.37340 Eigenvalues --- 0.40704 0.41485 0.49189 0.52362 0.79204 Eigenvalues --- 0.89195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.27692564D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03988 0.30405 -0.62732 -0.38364 0.66704 Iteration 1 RMS(Cart)= 0.00827855 RMS(Int)= 0.00004604 Iteration 2 RMS(Cart)= 0.00004932 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93240 -0.00001 -0.00004 0.00004 0.00000 2.93240 R2 2.94327 0.00018 0.00069 0.00020 0.00089 2.94416 R3 2.10540 -0.00003 -0.00027 0.00003 -0.00024 2.10517 R4 2.84911 0.00004 -0.00013 0.00022 0.00009 2.84920 R5 2.91645 0.00002 0.00005 0.00000 0.00006 2.91650 R6 2.06957 0.00002 0.00018 -0.00001 0.00018 2.06975 R7 2.07891 -0.00003 -0.00021 0.00001 -0.00021 2.07870 R8 2.93104 -0.00005 -0.00035 0.00002 -0.00032 2.93072 R9 2.06969 -0.00003 -0.00021 0.00000 -0.00020 2.06949 R10 2.08147 0.00004 0.00030 -0.00001 0.00029 2.08176 R11 2.10138 0.00001 0.00011 -0.00004 0.00007 2.10145 R12 2.84917 0.00004 -0.00018 0.00021 0.00003 2.84920 R13 2.28185 -0.00001 0.00006 0.00007 0.00013 2.28198 R14 2.60167 -0.00012 -0.00015 -0.00030 -0.00044 2.60122 R15 2.27918 -0.00001 0.00001 0.00002 0.00003 2.27921 R16 2.60462 -0.00010 -0.00010 -0.00017 -0.00027 2.60435 R17 2.74662 -0.00011 -0.00018 -0.00012 -0.00030 2.74632 R18 2.74499 -0.00003 0.00014 -0.00016 -0.00002 2.74496 R19 2.07008 -0.00003 0.00013 -0.00012 0.00001 2.07010 R20 2.06925 0.00004 0.00023 0.00011 0.00034 2.06959 R21 2.06705 0.00004 0.00002 0.00008 0.00010 2.06715 R22 2.06805 0.00005 0.00017 0.00012 0.00029 2.06834 R23 2.06745 0.00002 -0.00005 0.00004 -0.00001 2.06744 R24 2.07051 -0.00004 -0.00006 -0.00007 -0.00013 2.07038 A1 1.56535 -0.00004 -0.00020 -0.00004 -0.00024 1.56511 A2 1.97872 0.00002 0.00056 -0.00011 0.00045 1.97917 A3 2.02545 0.00001 -0.00023 0.00039 0.00017 2.02561 A4 1.94687 0.00000 0.00014 -0.00019 -0.00006 1.94682 A5 2.06479 0.00004 -0.00008 0.00003 -0.00005 2.06474 A6 1.87284 -0.00003 -0.00013 -0.00008 -0.00021 1.87263 A7 1.57569 0.00002 0.00012 0.00003 0.00014 1.57583 A8 1.99539 -0.00001 -0.00041 0.00005 -0.00036 1.99503 A9 1.99129 -0.00001 0.00029 -0.00004 0.00024 1.99153 A10 2.01269 -0.00003 -0.00051 -0.00005 -0.00056 2.01213 A11 1.99018 0.00001 0.00046 -0.00004 0.00043 1.99061 A12 1.88781 0.00001 0.00006 0.00005 0.00011 1.88792 A13 1.57496 0.00003 0.00012 0.00004 0.00015 1.57511 A14 2.01294 -0.00002 0.00014 -0.00017 -0.00003 2.01291 A15 1.99878 -0.00001 -0.00056 0.00001 -0.00056 1.99823 A16 1.99634 -0.00001 0.00039 -0.00008 0.00031 1.99665 A17 1.98883 -0.00002 -0.00052 0.00007 -0.00045 1.98839 A18 1.88242 0.00002 0.00035 0.00011 0.00046 1.88288 A19 1.56700 -0.00002 0.00000 -0.00004 -0.00003 1.56697 A20 1.95211 -0.00001 -0.00074 -0.00002 -0.00076 1.95135 A21 2.06282 0.00001 -0.00039 -0.00010 -0.00048 2.06233 A22 1.98985 0.00000 -0.00001 0.00015 0.00014 1.98999 A23 1.98640 0.00001 0.00048 -0.00011 0.00037 1.98677 A24 1.89243 0.00000 0.00052 0.00010 0.00062 1.89305 A25 2.22284 -0.00008 -0.00037 -0.00025 -0.00062 2.22222 A26 1.93390 0.00010 0.00050 0.00008 0.00058 1.93448 A27 2.12600 -0.00002 -0.00011 0.00017 0.00006 2.12606 A28 2.25865 -0.00001 0.00027 -0.00005 0.00022 2.25886 A29 1.89269 0.00003 -0.00016 0.00003 -0.00014 1.89255 A30 2.13062 -0.00002 -0.00004 0.00003 -0.00001 2.13061 A31 2.03699 -0.00009 0.00027 0.00005 0.00032 2.03731 A32 2.04007 -0.00002 0.00019 0.00005 0.00024 2.04031 A33 1.78958 -0.00004 0.00050 -0.00001 0.00050 1.79007 A34 1.92550 0.00002 0.00123 0.00004 0.00127 1.92676 A35 1.89762 0.00003 -0.00112 -0.00021 -0.00133 1.89630 A36 1.95623 -0.00003 -0.00031 -0.00029 -0.00060 1.95563 A37 1.95661 0.00000 -0.00026 0.00002 -0.00023 1.95637 A38 1.93270 0.00002 -0.00003 0.00042 0.00039 1.93309 A39 1.91825 0.00002 0.00092 0.00015 0.00107 1.91932 A40 1.90598 0.00000 -0.00098 -0.00025 -0.00123 1.90475 A41 1.78830 -0.00001 0.00022 0.00000 0.00022 1.78852 A42 1.93355 0.00002 0.00001 0.00027 0.00028 1.93383 A43 1.95567 -0.00003 -0.00017 -0.00018 -0.00035 1.95532 A44 1.95642 0.00000 0.00000 -0.00002 -0.00001 1.95641 D1 -0.01362 0.00000 0.00107 -0.00030 0.00077 -0.01285 D2 -2.07546 0.00002 0.00169 -0.00026 0.00143 -2.07404 D3 2.02198 0.00002 0.00171 -0.00034 0.00138 2.02336 D4 1.96624 -0.00002 0.00123 -0.00055 0.00068 1.96692 D5 -0.09560 0.00000 0.00185 -0.00051 0.00133 -0.09426 D6 -2.28134 0.00001 0.00187 -0.00059 0.00128 -2.28005 D7 -2.13726 -0.00003 0.00135 -0.00043 0.00093 -2.13634 D8 2.08408 -0.00001 0.00197 -0.00039 0.00158 2.08566 D9 -0.10166 -0.00001 0.00199 -0.00047 0.00153 -0.10013 D10 0.01356 0.00000 -0.00106 0.00030 -0.00077 0.01279 D11 2.03646 0.00000 -0.00122 0.00044 -0.00078 2.03568 D12 -2.03079 0.00000 -0.00153 0.00048 -0.00105 -2.03184 D13 -1.99550 0.00000 -0.00161 0.00047 -0.00114 -1.99665 D14 0.02740 -0.00001 -0.00177 0.00061 -0.00115 0.02625 D15 2.24334 0.00000 -0.00208 0.00065 -0.00143 2.24191 D16 2.10317 0.00000 -0.00148 0.00074 -0.00074 2.10243 D17 -2.15711 0.00000 -0.00163 0.00089 -0.00075 -2.15786 D18 0.05883 0.00000 -0.00194 0.00092 -0.00102 0.05781 D19 -2.43885 -0.00001 -0.00567 -0.00091 -0.00659 -2.44544 D20 0.67092 -0.00002 -0.00501 -0.00109 -0.00610 0.66482 D21 2.01429 0.00000 -0.00520 -0.00115 -0.00635 2.00794 D22 -1.15912 0.00000 -0.00454 -0.00133 -0.00587 -1.16499 D23 -0.20592 -0.00001 -0.00520 -0.00083 -0.00603 -0.21195 D24 2.90385 -0.00001 -0.00454 -0.00101 -0.00555 2.89830 D25 0.01368 0.00001 -0.00107 0.00030 -0.00077 0.01291 D26 -2.03367 0.00000 -0.00161 0.00042 -0.00119 -2.03486 D27 2.04913 0.00000 -0.00172 0.00040 -0.00132 2.04781 D28 2.06028 0.00000 -0.00160 0.00035 -0.00125 2.05903 D29 0.01293 0.00000 -0.00214 0.00047 -0.00167 0.01126 D30 -2.18745 -0.00001 -0.00225 0.00045 -0.00180 -2.18925 D31 -2.02291 0.00000 -0.00156 0.00034 -0.00121 -2.02412 D32 2.21293 -0.00001 -0.00210 0.00046 -0.00164 2.21130 D33 0.01255 -0.00001 -0.00221 0.00044 -0.00177 0.01078 D34 -0.01363 0.00000 0.00107 -0.00030 0.00077 -0.01286 D35 -2.00217 0.00002 0.00189 -0.00028 0.00160 -2.00056 D36 2.09782 0.00000 0.00076 -0.00045 0.00031 2.09813 D37 2.04835 -0.00001 0.00138 -0.00049 0.00089 2.04924 D38 0.05981 0.00001 0.00220 -0.00047 0.00173 0.06154 D39 -2.12339 -0.00001 0.00107 -0.00064 0.00043 -2.12296 D40 -2.05792 0.00000 0.00176 -0.00034 0.00142 -2.05650 D41 2.23673 0.00002 0.00258 -0.00033 0.00225 2.23898 D42 0.05353 0.00000 0.00145 -0.00049 0.00095 0.05448 D43 1.98219 -0.00001 -0.00613 0.00041 -0.00572 1.97648 D44 -1.21280 0.00000 -0.00489 0.00067 -0.00422 -1.21702 D45 0.17744 0.00000 -0.00623 0.00059 -0.00564 0.17180 D46 -3.01755 0.00001 -0.00499 0.00085 -0.00414 -3.02169 D47 -2.05681 -0.00002 -0.00701 0.00039 -0.00662 -2.06342 D48 1.03139 -0.00001 -0.00577 0.00065 -0.00512 1.02627 D49 -3.13622 0.00001 0.00062 0.00049 0.00111 -3.13511 D50 -0.02439 0.00001 0.00123 0.00032 0.00154 -0.02284 D51 -3.13335 0.00001 0.00107 0.00040 0.00147 -3.13188 D52 -0.04044 0.00002 0.00221 0.00063 0.00285 -0.03759 D53 -2.90808 0.00001 0.01842 0.00241 0.02083 -2.88726 D54 -0.82169 -0.00004 0.01892 0.00208 0.02100 -0.80069 D55 1.30089 0.00002 0.01893 0.00248 0.02142 1.32232 D56 -0.95123 -0.00001 0.01550 0.00311 0.01860 -0.93263 D57 1.17321 0.00002 0.01546 0.00337 0.01884 1.19205 D58 -3.03293 0.00002 0.01515 0.00324 0.01839 -3.01454 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.041573 0.001800 NO RMS Displacement 0.008279 0.001200 NO Predicted change in Energy=-1.047537D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177988 -0.512527 0.092846 2 6 0 1.718785 -0.438997 -0.075962 3 6 0 1.659157 1.102195 -0.020346 4 6 0 0.121018 1.042561 0.168761 5 1 0 -0.348139 -0.897555 -0.810455 6 1 0 2.089789 -0.859177 -1.016923 7 1 0 2.283558 -0.895931 0.750023 8 1 0 1.983381 1.616810 -0.931034 9 1 0 2.196911 1.549590 0.830671 10 1 0 -0.456149 1.476518 -0.676932 11 6 0 -0.321823 -1.304663 1.274358 12 6 0 -0.360295 1.675335 1.449848 13 8 0 -1.273245 -2.047552 1.308143 14 8 0 0.246458 2.345524 2.248212 15 8 0 0.488524 -1.113078 2.370445 16 8 0 -1.709452 1.425601 1.579232 17 6 0 0.126866 -1.827041 3.583503 18 1 0 0.726516 -1.319137 4.346693 19 1 0 -0.947343 -1.733826 3.775357 20 1 0 0.410554 -2.877283 3.469029 21 6 0 -2.368587 1.968425 2.754325 22 1 0 -1.838232 1.654547 3.658858 23 1 0 -2.395408 3.059512 2.678551 24 1 0 -3.368893 1.526170 2.690065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551759 0.000000 3 C 2.194083 1.543347 0.000000 4 C 1.557982 2.192662 1.550868 0.000000 5 H 1.114006 2.240967 2.941515 2.223291 0.000000 6 H 2.237573 1.095264 2.241782 2.983037 2.446956 7 H 2.238817 1.100003 2.230661 2.961789 3.059563 8 H 2.973525 2.242209 1.095127 2.237790 3.431116 9 H 2.978718 2.237200 1.101622 2.237082 3.893468 10 H 2.225082 2.959848 2.246273 1.112041 2.380276 11 C 1.507734 2.595539 3.375427 2.632094 2.124353 12 C 2.630198 3.334827 2.562839 1.507730 3.424745 13 O 2.437073 3.668166 4.503862 3.576445 2.582010 14 O 3.580328 3.914472 2.947532 2.457146 4.497394 15 O 2.375826 2.820076 3.463191 3.103104 3.296146 16 O 3.086765 4.239010 3.743096 2.342385 3.600115 17 C 3.730314 4.225228 4.890405 4.460394 4.516242 18 H 4.364254 4.617263 5.079734 4.837289 5.284770 19 H 4.039657 4.859781 5.407792 4.675174 4.699794 20 H 4.128531 4.497073 5.437921 5.132327 4.775869 21 C 4.441131 5.523841 4.967079 3.706818 5.000371 22 H 4.634414 5.566343 5.106208 4.048946 5.358018 23 H 5.105654 6.062466 5.249251 4.086507 5.658874 24 H 4.845843 6.115329 5.727772 4.332474 5.220444 6 7 8 9 10 6 H 0.000000 7 H 1.777919 0.000000 8 H 2.479760 3.038079 0.000000 9 H 3.037637 2.448384 1.775872 0.000000 10 H 3.471723 3.894959 2.456736 3.052365 0.000000 11 C 3.356233 2.688866 4.325821 3.832446 3.400080 12 C 4.302513 3.753814 3.341383 2.634101 2.138202 13 O 4.257718 3.780023 5.389534 5.020895 4.126408 14 O 4.932452 4.111128 3.695339 2.539134 3.131341 15 O 3.755366 2.427976 4.537251 3.518421 4.109126 16 O 5.137554 4.692678 4.469341 3.979370 2.581402 17 C 5.094482 3.680611 5.973927 4.823360 5.422611 18 H 5.553238 3.942020 6.168784 4.770122 5.869514 19 H 5.740655 4.504823 6.478118 5.416486 5.510939 20 H 5.197725 3.850571 6.483148 5.454283 6.074187 21 C 6.488047 5.819296 5.713592 4.971884 3.958904 22 H 6.603868 5.652911 5.972709 4.928694 4.554220 23 H 7.009254 6.423198 5.855279 5.175318 4.186390 24 H 7.016327 6.448297 6.462771 5.868224 4.452326 11 12 13 14 15 11 C 0.000000 12 C 2.985409 0.000000 13 O 1.207571 3.835811 0.000000 14 O 3.820366 1.206104 4.742609 0.000000 15 O 1.376507 3.056671 2.259547 3.469216 0.000000 16 O 3.077792 1.378163 3.510920 2.262604 3.449928 17 C 2.409637 4.129945 2.680708 4.382648 1.453289 18 H 3.246301 4.305779 3.709773 4.250155 2.001165 19 H 2.613513 4.168333 2.508342 4.516461 2.102574 20 H 2.797515 5.039606 2.862352 5.366100 2.079757 21 C 4.134326 2.412634 4.406732 2.690132 4.219728 22 H 4.091731 2.657904 4.421607 2.610230 3.838430 23 H 5.031654 2.750881 5.405495 2.770275 5.081584 24 H 4.393458 3.257614 4.367257 3.733273 4.684810 16 17 18 19 20 16 O 0.000000 17 C 4.238968 0.000000 18 H 4.596343 1.095448 0.000000 19 H 3.922468 1.095181 1.816644 0.000000 20 H 5.155635 1.093888 1.816024 1.801448 0.000000 21 C 1.452571 4.617400 4.787835 4.095010 5.631635 22 H 2.096150 3.998593 3.986709 3.505471 5.062663 23 H 2.085355 5.573079 5.630424 5.126009 6.613911 24 H 1.999452 4.925707 5.254766 4.203491 5.855032 21 22 23 24 21 C 0.000000 22 H 1.094521 0.000000 23 H 1.094044 1.801492 0.000000 24 H 1.095596 1.816029 1.816299 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.030514 -0.819580 0.852386 2 6 0 1.709431 -1.809673 -0.130846 3 6 0 0.338075 -2.437875 -0.457442 4 6 0 -0.355743 -1.441208 0.507163 5 1 0 1.304278 -0.996393 1.917656 6 1 0 2.433651 -2.484766 0.337510 7 1 0 2.197128 -1.326100 -0.990099 8 1 0 0.226332 -3.490672 -0.177376 9 1 0 0.026299 -2.332612 -1.508768 10 1 0 -0.825284 -1.921522 1.393428 11 6 0 1.246732 0.645864 0.571343 12 6 0 -1.383304 -0.562598 -0.160228 13 8 0 1.444886 1.524238 1.375969 14 8 0 -1.845362 -0.633182 -1.272077 15 8 0 1.231912 0.892116 -0.782877 16 8 0 -1.813777 0.375512 0.752995 17 6 0 1.437666 2.269233 -1.199128 18 1 0 1.119787 2.251375 -2.247289 19 1 0 0.824406 2.946247 -0.594988 20 1 0 2.499402 2.511146 -1.095279 21 6 0 -2.823870 1.316807 0.301733 22 1 0 -2.491585 1.809573 -0.617367 23 1 0 -3.764355 0.782421 0.137873 24 1 0 -2.888322 2.016020 1.142731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0531715 0.9039319 0.6472557 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4316029989 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000140 0.001522 0.002924 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.269817989218 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9935 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 0.000054023 -0.000001726 0.000025669 2 6 -0.000028179 0.000012249 -0.000033728 3 6 0.000010707 -0.000003060 0.000040083 4 6 -0.000020669 -0.000016534 -0.000029438 5 1 0.000004500 -0.000001283 -0.000010578 6 1 -0.000000984 -0.000002323 0.000005076 7 1 -0.000001989 -0.000001624 0.000007899 8 1 -0.000002848 0.000003224 -0.000007527 9 1 -0.000004693 0.000001490 -0.000012451 10 1 0.000006238 -0.000001620 0.000019195 11 6 -0.000026417 -0.000022838 0.000031602 12 6 -0.000035159 -0.000023358 0.000028114 13 8 0.000007166 0.000012712 -0.000010899 14 8 0.000011307 0.000004267 -0.000011229 15 8 0.000019463 0.000043896 -0.000010269 16 8 0.000005327 0.000026054 -0.000016405 17 6 -0.000013935 -0.000045226 -0.000008897 18 1 -0.000005747 0.000006526 -0.000021482 19 1 0.000003181 0.000011256 0.000009280 20 1 -0.000002353 0.000004533 0.000003765 21 6 0.000031267 0.000004476 -0.000002280 22 1 -0.000004365 0.000000610 0.000010380 23 1 -0.000009013 -0.000001377 -0.000004937 24 1 0.000003172 -0.000010325 -0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054023 RMS 0.000017918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043244 RMS 0.000009519 Search for a local minimum. Step number 22 out of a maximum of 136 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 17 18 19 20 21 22 DE= -9.51D-07 DEPred=-1.05D-06 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 1.7627D+00 1.6012D-01 Trust test= 9.08D-01 RLast= 5.34D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 -1 1 0 -1 1 -1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00014 0.00150 0.00181 0.00265 0.01195 Eigenvalues --- 0.01265 0.01939 0.02295 0.02354 0.03147 Eigenvalues --- 0.03470 0.03716 0.04214 0.04423 0.04637 Eigenvalues --- 0.04951 0.04968 0.05504 0.05932 0.06102 Eigenvalues --- 0.06199 0.06443 0.08264 0.08759 0.10380 Eigenvalues --- 0.10526 0.10906 0.11027 0.12174 0.15403 Eigenvalues --- 0.15744 0.16017 0.16030 0.16170 0.16747 Eigenvalues --- 0.18565 0.19474 0.21975 0.24377 0.25079 Eigenvalues --- 0.25417 0.25814 0.26131 0.27015 0.28629 Eigenvalues --- 0.30071 0.31264 0.31695 0.32374 0.32542 Eigenvalues --- 0.32611 0.32690 0.33015 0.34406 0.36478 Eigenvalues --- 0.37191 0.37243 0.37251 0.37273 0.37350 Eigenvalues --- 0.40789 0.41485 0.49220 0.52430 0.79200 Eigenvalues --- 0.89216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.51202636D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13558 -0.21406 0.11282 -0.01133 -0.02302 Iteration 1 RMS(Cart)= 0.00403393 RMS(Int)= 0.00001715 Iteration 2 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93240 -0.00002 -0.00001 -0.00007 -0.00009 2.93231 R2 2.94416 -0.00001 0.00001 -0.00001 -0.00001 2.94415 R3 2.10517 0.00001 0.00000 0.00001 0.00001 2.10518 R4 2.84920 0.00000 0.00003 -0.00004 -0.00001 2.84919 R5 2.91650 0.00000 0.00000 -0.00001 -0.00001 2.91650 R6 2.06975 0.00000 0.00000 0.00000 -0.00001 2.06974 R7 2.07870 0.00001 0.00000 0.00001 0.00001 2.07872 R8 2.93072 0.00000 -0.00002 0.00001 -0.00001 2.93070 R9 2.06949 0.00001 0.00000 0.00001 0.00002 2.06951 R10 2.08176 -0.00001 -0.00001 -0.00001 -0.00002 2.08174 R11 2.10145 -0.00002 0.00000 -0.00005 -0.00005 2.10140 R12 2.84920 0.00000 0.00002 -0.00002 0.00000 2.84920 R13 2.28198 -0.00001 0.00000 0.00000 0.00000 2.28198 R14 2.60122 -0.00002 -0.00002 -0.00002 -0.00004 2.60118 R15 2.27921 0.00000 0.00000 0.00001 0.00001 2.27921 R16 2.60435 -0.00003 -0.00002 -0.00004 -0.00006 2.60429 R17 2.74632 0.00000 -0.00002 0.00004 0.00002 2.74634 R18 2.74496 -0.00001 -0.00001 0.00000 -0.00001 2.74495 R19 2.07010 -0.00002 -0.00001 -0.00001 -0.00002 2.07007 R20 2.06959 0.00000 0.00006 0.00001 0.00007 2.06966 R21 2.06715 -0.00001 -0.00004 -0.00001 -0.00005 2.06710 R22 2.06834 0.00001 0.00003 0.00003 0.00006 2.06840 R23 2.06744 0.00000 -0.00004 -0.00001 -0.00004 2.06740 R24 2.07038 0.00000 0.00000 0.00001 0.00001 2.07038 A1 1.56511 0.00000 0.00000 0.00002 0.00002 1.56513 A2 1.97917 -0.00001 0.00000 -0.00008 -0.00008 1.97909 A3 2.02561 0.00001 0.00001 0.00019 0.00020 2.02581 A4 1.94682 0.00000 0.00001 -0.00003 -0.00002 1.94679 A5 2.06474 -0.00001 -0.00002 -0.00008 -0.00009 2.06465 A6 1.87263 0.00000 0.00000 -0.00003 -0.00002 1.87261 A7 1.57583 0.00000 0.00000 0.00000 0.00000 1.57584 A8 1.99503 0.00000 -0.00001 0.00001 0.00000 1.99503 A9 1.99153 0.00000 -0.00001 -0.00004 -0.00005 1.99148 A10 2.01213 0.00000 0.00000 0.00003 0.00003 2.01216 A11 1.99061 -0.00001 0.00001 -0.00002 -0.00001 1.99060 A12 1.88792 0.00000 0.00000 0.00001 0.00001 1.88793 A13 1.57511 -0.00001 0.00000 -0.00001 -0.00001 1.57510 A14 2.01291 0.00000 0.00001 -0.00003 -0.00001 2.01290 A15 1.99823 0.00001 0.00001 0.00003 0.00003 1.99826 A16 1.99665 0.00000 -0.00001 -0.00004 -0.00004 1.99661 A17 1.98839 0.00000 -0.00002 0.00003 0.00001 1.98840 A18 1.88288 0.00000 0.00000 0.00001 0.00001 1.88289 A19 1.56697 0.00000 0.00000 -0.00002 -0.00002 1.56695 A20 1.95135 0.00000 0.00001 0.00005 0.00006 1.95140 A21 2.06233 0.00001 0.00000 0.00000 0.00000 2.06234 A22 1.98999 0.00000 -0.00001 0.00008 0.00007 1.99005 A23 1.98677 -0.00001 -0.00001 -0.00013 -0.00013 1.98663 A24 1.89305 0.00000 0.00001 0.00001 0.00003 1.89308 A25 2.22222 -0.00001 0.00001 -0.00008 -0.00007 2.22214 A26 1.93448 -0.00001 -0.00002 -0.00001 -0.00003 1.93444 A27 2.12606 0.00002 0.00001 0.00010 0.00011 2.12617 A28 2.25886 -0.00003 0.00001 -0.00008 -0.00007 2.25880 A29 1.89255 0.00002 0.00000 0.00003 0.00003 1.89258 A30 2.13061 0.00001 -0.00001 0.00005 0.00004 2.13065 A31 2.03731 -0.00004 0.00000 0.00000 0.00000 2.03732 A32 2.04031 -0.00001 -0.00005 0.00006 0.00000 2.04031 A33 1.79007 -0.00003 -0.00003 -0.00001 -0.00004 1.79003 A34 1.92676 0.00001 0.00058 0.00005 0.00063 1.92740 A35 1.89630 0.00001 -0.00057 -0.00003 -0.00060 1.89570 A36 1.95563 0.00000 0.00003 -0.00011 -0.00009 1.95555 A37 1.95637 0.00001 -0.00004 0.00001 -0.00003 1.95635 A38 1.93309 0.00001 0.00002 0.00008 0.00011 1.93320 A39 1.91932 0.00002 0.00050 0.00013 0.00063 1.91995 A40 1.90475 0.00000 -0.00044 -0.00009 -0.00053 1.90423 A41 1.78852 -0.00002 -0.00008 0.00003 -0.00005 1.78847 A42 1.93383 0.00000 -0.00001 0.00005 0.00004 1.93387 A43 1.95532 -0.00001 0.00004 -0.00008 -0.00004 1.95528 A44 1.95641 0.00000 -0.00002 -0.00003 -0.00005 1.95636 D1 -0.01285 0.00000 -0.00004 -0.00017 -0.00022 -0.01307 D2 -2.07404 0.00000 -0.00004 -0.00021 -0.00026 -2.07429 D3 2.02336 0.00000 -0.00003 -0.00020 -0.00024 2.02312 D4 1.96692 0.00000 -0.00004 -0.00021 -0.00025 1.96667 D5 -0.09426 0.00000 -0.00003 -0.00025 -0.00029 -0.09455 D6 -2.28005 0.00000 -0.00003 -0.00024 -0.00027 -2.28032 D7 -2.13634 0.00001 -0.00003 -0.00015 -0.00018 -2.13652 D8 2.08566 0.00000 -0.00003 -0.00019 -0.00022 2.08544 D9 -0.10013 0.00000 -0.00002 -0.00018 -0.00020 -0.10033 D10 0.01279 0.00000 0.00004 0.00017 0.00022 0.01301 D11 2.03568 0.00000 0.00003 0.00026 0.00029 2.03597 D12 -2.03184 0.00000 0.00005 0.00033 0.00038 -2.03145 D13 -1.99665 0.00000 0.00005 0.00025 0.00030 -1.99635 D14 0.02625 0.00000 0.00003 0.00034 0.00037 0.02662 D15 2.24191 0.00001 0.00006 0.00041 0.00047 2.24238 D16 2.10243 0.00001 0.00005 0.00039 0.00043 2.10287 D17 -2.15786 0.00001 0.00003 0.00048 0.00051 -2.15735 D18 0.05781 0.00002 0.00005 0.00055 0.00060 0.05841 D19 -2.44544 0.00000 -0.00025 -0.00082 -0.00107 -2.44651 D20 0.66482 0.00000 -0.00006 -0.00077 -0.00082 0.66399 D21 2.00794 -0.00001 -0.00024 -0.00093 -0.00117 2.00677 D22 -1.16499 0.00000 -0.00005 -0.00087 -0.00092 -1.16591 D23 -0.21195 0.00000 -0.00025 -0.00080 -0.00104 -0.21300 D24 2.89830 0.00000 -0.00005 -0.00074 -0.00080 2.89750 D25 0.01291 0.00000 0.00004 0.00017 0.00022 0.01313 D26 -2.03486 0.00000 0.00005 0.00023 0.00028 -2.03458 D27 2.04781 0.00000 0.00003 0.00021 0.00024 2.04805 D28 2.05903 0.00000 0.00003 0.00020 0.00023 2.05926 D29 0.01126 0.00000 0.00004 0.00025 0.00029 0.01155 D30 -2.18925 0.00000 0.00002 0.00024 0.00025 -2.18900 D31 -2.02412 0.00000 0.00005 0.00022 0.00027 -2.02385 D32 2.21130 0.00001 0.00005 0.00028 0.00033 2.21163 D33 0.01078 0.00000 0.00003 0.00026 0.00029 0.01107 D34 -0.01286 0.00000 -0.00004 -0.00017 -0.00022 -0.01308 D35 -2.00056 0.00000 -0.00005 -0.00023 -0.00028 -2.00085 D36 2.09813 0.00001 -0.00005 -0.00021 -0.00026 2.09786 D37 2.04924 0.00000 -0.00003 -0.00022 -0.00025 2.04899 D38 0.06154 0.00000 -0.00003 -0.00028 -0.00031 0.06122 D39 -2.12296 0.00000 -0.00003 -0.00026 -0.00029 -2.12325 D40 -2.05650 0.00000 -0.00005 -0.00021 -0.00026 -2.05676 D41 2.23898 0.00000 -0.00005 -0.00027 -0.00032 2.23866 D42 0.05448 0.00000 -0.00005 -0.00025 -0.00030 0.05418 D43 1.97648 0.00000 -0.00015 -0.00050 -0.00065 1.97583 D44 -1.21702 -0.00001 0.00001 -0.00052 -0.00051 -1.21753 D45 0.17180 0.00000 -0.00015 -0.00039 -0.00054 0.17126 D46 -3.02169 0.00000 0.00001 -0.00041 -0.00040 -3.02209 D47 -2.06342 0.00001 -0.00013 -0.00041 -0.00054 -2.06397 D48 1.02627 0.00000 0.00002 -0.00043 -0.00041 1.02586 D49 -3.13511 0.00000 0.00046 -0.00022 0.00024 -3.13487 D50 -0.02284 0.00000 0.00064 -0.00017 0.00047 -0.02238 D51 -3.13188 0.00000 0.00034 0.00000 0.00034 -3.13153 D52 -0.03759 0.00000 0.00048 -0.00002 0.00047 -0.03713 D53 -2.88726 0.00000 0.00930 0.00050 0.00980 -2.87746 D54 -0.80069 -0.00002 0.00958 0.00039 0.00997 -0.79072 D55 1.32232 0.00000 0.00961 0.00050 0.01012 1.33243 D56 -0.93263 0.00000 0.00788 0.00165 0.00954 -0.92309 D57 1.19205 0.00002 0.00791 0.00174 0.00964 1.20169 D58 -3.01454 0.00001 0.00765 0.00168 0.00933 -3.00521 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.017963 0.001800 NO RMS Displacement 0.004034 0.001200 NO Predicted change in Energy=-9.192010D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177797 -0.512381 0.092768 2 6 0 1.718587 -0.439232 -0.075845 3 6 0 1.659332 1.101974 -0.020296 4 6 0 0.121203 1.042704 0.168957 5 1 0 -0.348256 -0.897088 -0.810721 6 1 0 2.089613 -0.859569 -1.016724 7 1 0 2.283104 -0.896269 0.750267 8 1 0 1.983546 1.616457 -0.931072 9 1 0 2.197273 1.549313 0.830619 10 1 0 -0.455985 1.476986 -0.676520 11 6 0 -0.322641 -1.304488 1.274025 12 6 0 -0.359621 1.675379 1.450277 13 8 0 -1.274972 -2.046224 1.307630 14 8 0 0.247721 2.344791 2.248852 15 8 0 0.488080 -1.114151 2.370026 16 8 0 -1.708907 1.426528 1.579688 17 6 0 0.126093 -1.828466 3.582794 18 1 0 0.718475 -1.314693 4.347711 19 1 0 -0.949640 -1.743332 3.770013 20 1 0 0.418542 -2.876582 3.471182 21 6 0 -2.367670 1.969795 2.754782 22 1 0 -1.832325 1.663946 3.659163 23 1 0 -2.402308 3.060266 2.673827 24 1 0 -3.365104 1.520357 2.695866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551714 0.000000 3 C 2.194054 1.543344 0.000000 4 C 1.557979 2.192647 1.550862 0.000000 5 H 1.114012 2.240874 2.941331 2.223275 0.000000 6 H 2.237533 1.095261 2.241798 2.983139 2.446845 7 H 2.238748 1.100010 2.230658 2.961648 3.059533 8 H 2.973370 2.242203 1.095135 2.237762 3.430699 9 H 2.978806 2.237214 1.101612 2.237077 3.893403 10 H 2.225099 2.959978 2.246293 1.112014 2.380303 11 C 1.507727 2.595656 3.375581 2.632012 2.124335 12 C 2.630198 3.334603 2.562724 1.507730 3.424883 13 O 2.437027 3.668490 4.503851 3.575941 2.582000 14 O 3.580086 3.913878 2.947248 2.457112 4.497327 15 O 2.375775 2.819919 3.463622 3.103439 3.296017 16 O 3.087063 4.239053 3.743037 2.342389 3.600642 17 C 3.730286 4.225121 4.890865 4.460709 4.516132 18 H 4.363552 4.618929 5.079860 4.834878 5.284102 19 H 4.038377 4.859088 5.410078 4.677212 4.696905 20 H 4.130507 4.495797 5.436808 5.133606 4.779233 21 C 4.441499 5.523889 4.966983 3.706814 5.000985 22 H 4.636396 5.566203 5.103519 4.047685 5.361084 23 H 5.107114 6.065390 5.252631 4.088158 5.658785 24 H 4.843583 6.112797 5.726914 4.332177 5.219345 6 7 8 9 10 6 H 0.000000 7 H 1.777932 0.000000 8 H 2.479777 3.038162 0.000000 9 H 3.037594 2.448407 1.775878 0.000000 10 H 3.472074 3.894954 2.456738 3.052290 0.000000 11 C 3.356256 2.689028 4.325838 3.832852 3.399853 12 C 4.302418 3.753316 3.341366 2.633927 2.138203 13 O 4.258075 3.780602 5.389337 5.021146 4.125602 14 O 4.931984 4.110111 3.695331 2.538685 3.131467 15 O 3.754969 2.427592 4.537608 3.519254 4.109342 16 O 5.137738 4.692492 4.469251 3.979249 2.581246 17 C 5.094088 3.680339 5.974330 4.824276 5.422783 18 H 5.555567 3.945218 6.169084 4.770672 5.866491 19 H 5.738549 4.504111 6.480121 5.420757 5.512331 20 H 5.196356 3.847286 6.482012 5.452064 6.076329 21 C 6.488214 5.819115 5.713444 4.971711 3.958690 22 H 6.604063 5.652711 5.969371 4.924577 4.552737 23 H 7.011607 6.427079 5.857952 5.180400 4.185662 24 H 7.014365 6.444198 6.463124 5.866857 4.453969 11 12 13 14 15 11 C 0.000000 12 C 2.985304 0.000000 13 O 1.207574 3.835172 0.000000 14 O 3.820057 1.206108 4.741888 0.000000 15 O 1.376486 3.057125 2.259601 3.469400 0.000000 16 O 3.077924 1.378132 3.510317 2.262604 3.450571 17 C 2.409632 4.130433 2.680816 4.382952 1.453302 18 H 3.245239 4.300923 3.708243 4.244837 2.001134 19 H 2.610683 4.173354 2.502183 4.523312 2.103063 20 H 2.801487 5.040828 2.870269 5.365259 2.079313 21 C 4.134696 2.412607 4.406432 2.690141 4.220672 22 H 4.096295 2.654838 4.427834 2.603674 3.842393 23 H 5.033442 2.754552 5.404963 2.777619 5.086492 24 H 4.388390 3.257062 4.360774 3.732561 4.679085 16 17 18 19 20 16 O 0.000000 17 C 4.239652 0.000000 18 H 4.590036 1.095436 0.000000 19 H 3.927089 1.095218 1.816611 0.000000 20 H 5.159511 1.093861 1.815974 1.801522 0.000000 21 C 1.452567 4.618576 4.780123 4.102293 5.635918 22 H 2.096620 4.004769 3.981578 3.521500 5.071305 23 H 2.084956 5.578417 5.628627 5.136771 6.621113 24 H 1.999411 4.918304 5.238484 4.199991 5.852365 21 22 23 24 21 C 0.000000 22 H 1.094552 0.000000 23 H 1.094021 1.801521 0.000000 24 H 1.095600 1.816031 1.816254 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.030111 -0.820119 0.852358 2 6 0 1.708285 -1.810585 -0.130938 3 6 0 0.336556 -2.438184 -0.457115 4 6 0 -0.356574 -1.440891 0.507328 5 1 0 1.303933 -0.997193 1.917576 6 1 0 2.432343 -2.485947 0.337274 7 1 0 2.195949 -1.327265 -0.990362 8 1 0 0.224325 -3.490837 -0.176673 9 1 0 0.024629 -2.333097 -1.508402 10 1 0 -0.826457 -1.920664 1.393670 11 6 0 1.246965 0.645262 0.571509 12 6 0 -1.383514 -0.561789 -0.160375 13 8 0 1.444629 1.523528 1.376376 14 8 0 -1.845120 -0.632132 -1.272431 15 8 0 1.233093 0.891515 -0.782700 16 8 0 -1.813847 0.376511 0.752671 17 6 0 1.439847 2.268530 -1.198837 18 1 0 1.112815 2.253161 -2.244204 19 1 0 0.834494 2.947324 -0.588683 20 1 0 2.503391 2.506033 -1.103977 21 6 0 -2.823672 1.317988 0.301202 22 1 0 -2.496008 1.803854 -0.623251 23 1 0 -3.766590 0.785081 0.146943 24 1 0 -2.880892 2.022906 1.137956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0531793 0.9038618 0.6472310 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4284321821 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 0.000030 0.000289 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.269818099159 A.U. after 9 cycles NFock= 8 Conv=0.73D-08 -V/T= 0.9935 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 0.000028854 -0.000001022 0.000018399 2 6 -0.000010990 0.000006560 -0.000028416 3 6 0.000016539 -0.000002013 0.000026328 4 6 -0.000016884 -0.000012074 -0.000025429 5 1 0.000000742 -0.000001025 -0.000011550 6 1 0.000002140 -0.000001471 0.000004459 7 1 0.000001870 -0.000000878 0.000006338 8 1 -0.000000759 0.000001613 -0.000004715 9 1 -0.000000438 0.000002056 -0.000008735 10 1 0.000001400 0.000000685 0.000010432 11 6 -0.000015688 -0.000006736 0.000010503 12 6 -0.000028633 -0.000021830 0.000015668 13 8 0.000004813 0.000003002 -0.000004534 14 8 0.000012542 0.000007134 -0.000001667 15 8 -0.000015307 0.000013713 -0.000016007 16 8 0.000015469 0.000032673 -0.000004828 17 6 0.000011711 -0.000018186 0.000011813 18 1 -0.000001696 -0.000002644 0.000005105 19 1 0.000001929 0.000013180 -0.000000550 20 1 -0.000002311 0.000001240 -0.000004066 21 6 0.000002841 -0.000008686 0.000000200 22 1 0.000002136 0.000000169 0.000003166 23 1 -0.000003662 -0.000000452 -0.000009498 24 1 -0.000006619 -0.000005009 0.000007583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032673 RMS 0.000011788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000017135 RMS 0.000005543 Search for a local minimum. Step number 23 out of a maximum of 136 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 18 19 20 21 22 23 DE= -1.10D-07 DEPred=-9.19D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.41D-02 DXMaxT set to 1.05D+00 ITU= 0 1 1 1 1 1 1 0 0 1 1 1 -1 1 0 -1 1 -1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00018 0.00136 0.00181 0.00245 0.00964 Eigenvalues --- 0.01201 0.01940 0.02291 0.02354 0.03147 Eigenvalues --- 0.03468 0.03716 0.04203 0.04420 0.04538 Eigenvalues --- 0.04938 0.04970 0.05451 0.05908 0.06103 Eigenvalues --- 0.06198 0.06443 0.08264 0.08634 0.10185 Eigenvalues --- 0.10397 0.10920 0.11026 0.12163 0.15387 Eigenvalues --- 0.15770 0.15952 0.16023 0.16189 0.17287 Eigenvalues --- 0.18425 0.19493 0.22004 0.24041 0.25046 Eigenvalues --- 0.25383 0.25870 0.26138 0.27203 0.29029 Eigenvalues --- 0.30930 0.31076 0.31722 0.32356 0.32525 Eigenvalues --- 0.32612 0.32678 0.33008 0.34513 0.36531 Eigenvalues --- 0.37192 0.37215 0.37245 0.37260 0.37532 Eigenvalues --- 0.40773 0.41462 0.49338 0.52685 0.79277 Eigenvalues --- 0.89245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.14805894D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.19497 -1.28384 0.17545 -0.19001 0.10343 Iteration 1 RMS(Cart)= 0.00225135 RMS(Int)= 0.00000691 Iteration 2 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93231 0.00000 -0.00008 0.00001 -0.00007 2.93224 R2 2.94415 0.00000 0.00002 0.00003 0.00005 2.94420 R3 2.10518 0.00001 0.00002 0.00003 0.00005 2.10522 R4 2.84919 0.00001 -0.00004 0.00005 0.00001 2.84920 R5 2.91650 0.00000 -0.00001 0.00001 0.00000 2.91650 R6 2.06974 0.00000 0.00000 -0.00001 -0.00001 2.06974 R7 2.07872 0.00001 0.00001 0.00002 0.00003 2.07874 R8 2.93070 0.00001 0.00001 0.00004 0.00005 2.93075 R9 2.06951 0.00000 0.00001 0.00000 0.00002 2.06952 R10 2.08174 -0.00001 -0.00001 -0.00001 -0.00002 2.08172 R11 2.10140 -0.00001 -0.00006 0.00000 -0.00007 2.10134 R12 2.84920 0.00001 -0.00001 0.00008 0.00008 2.84927 R13 2.28198 -0.00001 0.00001 -0.00002 -0.00001 2.28198 R14 2.60118 -0.00001 -0.00005 -0.00003 -0.00008 2.60110 R15 2.27921 0.00001 0.00001 0.00002 0.00003 2.27924 R16 2.60429 -0.00001 -0.00007 -0.00003 -0.00010 2.60419 R17 2.74634 0.00001 0.00004 -0.00001 0.00003 2.74637 R18 2.74495 0.00000 -0.00001 -0.00001 -0.00002 2.74493 R19 2.07007 0.00000 -0.00003 0.00002 -0.00001 2.07006 R20 2.06966 0.00000 -0.00001 -0.00001 -0.00002 2.06964 R21 2.06710 0.00000 0.00002 -0.00001 0.00001 2.06711 R22 2.06840 0.00000 0.00002 0.00001 0.00003 2.06843 R23 2.06740 0.00000 0.00002 0.00000 0.00002 2.06742 R24 2.07038 0.00001 0.00000 0.00002 0.00002 2.07041 A1 1.56513 0.00000 0.00002 0.00000 0.00002 1.56515 A2 1.97909 0.00000 -0.00010 -0.00004 -0.00014 1.97895 A3 2.02581 0.00001 0.00027 0.00007 0.00034 2.02615 A4 1.94679 0.00000 -0.00007 0.00000 -0.00007 1.94672 A5 2.06465 -0.00001 -0.00007 -0.00005 -0.00012 2.06452 A6 1.87261 0.00000 -0.00005 0.00001 -0.00003 1.87258 A7 1.57584 0.00000 0.00001 0.00000 0.00001 1.57585 A8 1.99503 0.00000 0.00002 0.00002 0.00004 1.99507 A9 1.99148 0.00000 -0.00005 0.00000 -0.00006 1.99143 A10 2.01216 0.00000 0.00002 0.00001 0.00003 2.01219 A11 1.99060 0.00000 -0.00002 0.00000 -0.00003 1.99057 A12 1.88793 0.00000 0.00002 -0.00002 0.00000 1.88793 A13 1.57510 0.00000 0.00000 0.00000 0.00000 1.57510 A14 2.01290 0.00000 -0.00006 0.00001 -0.00006 2.01284 A15 1.99826 0.00000 0.00002 0.00005 0.00007 1.99833 A16 1.99661 0.00000 -0.00005 -0.00002 -0.00007 1.99654 A17 1.98840 0.00000 0.00005 0.00000 0.00004 1.98844 A18 1.88289 0.00000 0.00003 -0.00002 0.00002 1.88291 A19 1.56695 0.00000 -0.00003 -0.00001 -0.00004 1.56691 A20 1.95140 0.00000 0.00005 0.00003 0.00007 1.95148 A21 2.06234 0.00000 -0.00002 0.00002 0.00000 2.06233 A22 1.99005 0.00000 0.00012 0.00001 0.00013 1.99018 A23 1.98663 0.00000 -0.00016 -0.00004 -0.00020 1.98644 A24 1.89308 0.00000 0.00004 0.00000 0.00003 1.89311 A25 2.22214 0.00000 -0.00015 0.00005 -0.00010 2.22205 A26 1.93444 -0.00001 0.00002 -0.00003 0.00000 1.93444 A27 2.12617 0.00001 0.00012 -0.00003 0.00010 2.12627 A28 2.25880 -0.00002 -0.00010 -0.00005 -0.00015 2.25865 A29 1.89258 0.00001 0.00003 0.00004 0.00007 1.89265 A30 2.13065 0.00001 0.00006 0.00001 0.00008 2.13072 A31 2.03732 0.00001 -0.00004 0.00001 -0.00003 2.03729 A32 2.04031 0.00001 0.00008 0.00003 0.00011 2.04042 A33 1.79003 0.00001 -0.00005 0.00008 0.00003 1.79007 A34 1.92740 -0.00001 -0.00033 -0.00006 -0.00040 1.92700 A35 1.89570 0.00000 0.00037 -0.00006 0.00031 1.89601 A36 1.95555 0.00000 -0.00019 -0.00001 -0.00019 1.95535 A37 1.95635 0.00000 0.00005 0.00002 0.00008 1.95642 A38 1.93320 0.00001 0.00014 0.00002 0.00016 1.93336 A39 1.91995 0.00000 -0.00017 0.00006 -0.00012 1.91983 A40 1.90423 -0.00001 0.00019 -0.00015 0.00004 1.90427 A41 1.78847 0.00001 0.00005 0.00005 0.00011 1.78857 A42 1.93387 0.00001 0.00010 0.00003 0.00012 1.93399 A43 1.95528 0.00000 -0.00016 0.00001 -0.00014 1.95514 A44 1.95636 0.00000 -0.00002 0.00000 -0.00001 1.95635 D1 -0.01307 0.00000 -0.00023 -0.00017 -0.00040 -0.01347 D2 -2.07429 0.00000 -0.00027 -0.00018 -0.00045 -2.07475 D3 2.02312 0.00000 -0.00027 -0.00017 -0.00043 2.02269 D4 1.96667 0.00000 -0.00032 -0.00017 -0.00049 1.96618 D5 -0.09455 0.00000 -0.00036 -0.00019 -0.00055 -0.09510 D6 -2.28032 0.00000 -0.00036 -0.00017 -0.00053 -2.28085 D7 -2.13652 0.00001 -0.00024 -0.00013 -0.00037 -2.13689 D8 2.08544 0.00000 -0.00028 -0.00015 -0.00042 2.08502 D9 -0.10033 0.00000 -0.00028 -0.00013 -0.00041 -0.10073 D10 0.01301 0.00000 0.00023 0.00017 0.00040 0.01340 D11 2.03597 0.00000 0.00036 0.00017 0.00053 2.03651 D12 -2.03145 0.00000 0.00044 0.00021 0.00065 -2.03080 D13 -1.99635 0.00000 0.00035 0.00021 0.00055 -1.99579 D14 0.02662 0.00000 0.00048 0.00021 0.00069 0.02731 D15 2.24238 0.00000 0.00056 0.00025 0.00081 2.24319 D16 2.10287 0.00001 0.00054 0.00023 0.00077 2.10364 D17 -2.15735 0.00001 0.00067 0.00024 0.00091 -2.15644 D18 0.05841 0.00001 0.00075 0.00028 0.00103 0.05944 D19 -2.44651 0.00000 -0.00093 -0.00039 -0.00132 -2.44783 D20 0.66399 0.00000 -0.00100 -0.00045 -0.00145 0.66255 D21 2.00677 0.00000 -0.00109 -0.00041 -0.00150 2.00527 D22 -1.16591 -0.00001 -0.00116 -0.00046 -0.00163 -1.16754 D23 -0.21300 0.00000 -0.00089 -0.00038 -0.00127 -0.21427 D24 2.89750 0.00000 -0.00097 -0.00044 -0.00140 2.89610 D25 0.01313 0.00000 0.00023 0.00017 0.00040 0.01353 D26 -2.03458 0.00000 0.00030 0.00019 0.00050 -2.03409 D27 2.04805 0.00000 0.00029 0.00017 0.00046 2.04851 D28 2.05926 0.00000 0.00026 0.00019 0.00046 2.05972 D29 0.01155 0.00000 0.00033 0.00022 0.00055 0.01210 D30 -2.18900 0.00000 0.00032 0.00020 0.00052 -2.18848 D31 -2.02385 0.00000 0.00029 0.00017 0.00046 -2.02339 D32 2.21163 0.00000 0.00036 0.00019 0.00056 2.21218 D33 0.01107 0.00000 0.00035 0.00018 0.00052 0.01160 D34 -0.01308 0.00000 -0.00023 -0.00017 -0.00040 -0.01347 D35 -2.00085 0.00000 -0.00029 -0.00019 -0.00048 -2.00133 D36 2.09786 0.00000 -0.00031 -0.00016 -0.00047 2.09739 D37 2.04899 0.00000 -0.00031 -0.00017 -0.00048 2.04851 D38 0.06122 0.00000 -0.00038 -0.00019 -0.00057 0.06066 D39 -2.12325 0.00000 -0.00040 -0.00016 -0.00055 -2.12381 D40 -2.05676 0.00000 -0.00027 -0.00022 -0.00048 -2.05724 D41 2.23866 0.00000 -0.00033 -0.00024 -0.00057 2.23809 D42 0.05418 0.00000 -0.00035 -0.00021 -0.00056 0.05363 D43 1.97583 0.00000 -0.00052 -0.00012 -0.00064 1.97519 D44 -1.21753 0.00000 -0.00061 -0.00009 -0.00070 -1.21823 D45 0.17126 0.00000 -0.00036 -0.00009 -0.00045 0.17081 D46 -3.02209 0.00000 -0.00045 -0.00006 -0.00052 -3.02261 D47 -2.06397 0.00000 -0.00044 -0.00007 -0.00050 -2.06447 D48 1.02586 0.00000 -0.00053 -0.00004 -0.00056 1.02530 D49 -3.13487 0.00000 -0.00046 0.00009 -0.00037 -3.13524 D50 -0.02238 0.00000 -0.00053 0.00004 -0.00050 -0.02287 D51 -3.13153 0.00000 -0.00018 0.00005 -0.00014 -3.13167 D52 -0.03713 0.00000 -0.00027 0.00007 -0.00020 -0.03733 D53 -2.87746 0.00000 -0.00578 0.00013 -0.00566 -2.88311 D54 -0.79072 -0.00001 -0.00618 0.00013 -0.00605 -0.79677 D55 1.33243 -0.00001 -0.00599 0.00009 -0.00590 1.32653 D56 -0.92309 0.00001 -0.00331 0.00189 -0.00143 -0.92452 D57 1.20169 0.00001 -0.00318 0.00185 -0.00132 1.20037 D58 -3.00521 0.00001 -0.00308 0.00182 -0.00127 -3.00648 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.012641 0.001800 NO RMS Displacement 0.002251 0.001200 NO Predicted change in Energy=-3.689627D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178459 -0.512649 0.092971 2 6 0 1.719218 -0.438618 -0.075192 3 6 0 1.658963 1.102590 -0.020762 4 6 0 0.120862 1.042449 0.168655 5 1 0 -0.346967 -0.897893 -0.810684 6 1 0 2.090863 -0.859420 -1.015616 7 1 0 2.283720 -0.894687 0.751482 8 1 0 1.982696 1.616570 -0.932005 9 1 0 2.196703 1.550965 0.829718 10 1 0 -0.456770 1.476132 -0.676779 11 6 0 -0.322340 -1.304555 1.274219 12 6 0 -0.359952 1.675254 1.449962 13 8 0 -1.275140 -2.045686 1.307748 14 8 0 0.247525 2.344837 2.248311 15 8 0 0.488686 -1.114941 2.370066 16 8 0 -1.709164 1.426384 1.579547 17 6 0 0.126093 -1.828802 3.582939 18 1 0 0.723598 -1.319485 4.346846 19 1 0 -0.948557 -1.737175 3.773231 20 1 0 0.411853 -2.878553 3.469311 21 6 0 -2.367916 1.969561 2.754673 22 1 0 -1.833254 1.662457 3.659053 23 1 0 -2.401454 3.060129 2.674424 24 1 0 -3.365789 1.521153 2.695151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551676 0.000000 3 C 2.194042 1.543345 0.000000 4 C 1.558003 2.192661 1.550886 0.000000 5 H 1.114037 2.240760 2.941031 2.223262 0.000000 6 H 2.237522 1.095258 2.241820 2.983372 2.446732 7 H 2.238686 1.100023 2.230650 2.961442 3.059557 8 H 2.973116 2.242174 1.095145 2.237742 3.429952 9 H 2.979028 2.237252 1.101600 2.237120 3.893338 10 H 2.225147 2.960253 2.246378 1.111979 2.380332 11 C 1.507734 2.595904 3.375927 2.631944 2.124335 12 C 2.630253 3.334291 2.562614 1.507771 3.425168 13 O 2.436973 3.668975 4.503947 3.575323 2.581993 14 O 3.579872 3.913077 2.946868 2.457077 4.497351 15 O 2.375744 2.819736 3.464542 3.104165 3.295845 16 O 3.087536 4.239127 3.743008 2.342439 3.601534 17 C 3.730265 4.225232 4.891769 4.461104 4.516005 18 H 4.363900 4.617533 5.081079 4.837283 5.284313 19 H 4.039053 4.859387 5.409049 4.675782 4.698785 20 H 4.129364 4.497332 5.439246 5.133543 4.776733 21 C 4.441851 5.523778 4.966933 3.706891 5.001828 22 H 4.636271 5.565892 5.103926 4.047945 5.361248 23 H 5.107308 6.064781 5.251950 4.088031 5.659756 24 H 4.844522 6.113331 5.727086 4.332330 5.220723 6 7 8 9 10 6 H 0.000000 7 H 1.777940 0.000000 8 H 2.479762 3.038282 0.000000 9 H 3.037501 2.448451 1.775886 0.000000 10 H 3.472758 3.894997 2.456798 3.052221 0.000000 11 C 3.356343 2.689386 4.325920 3.833687 3.399513 12 C 4.302341 3.752529 3.341438 2.633749 2.138236 13 O 4.258547 3.781497 5.389073 5.021763 4.124474 14 O 4.931367 4.108663 3.695349 2.538097 3.131586 15 O 3.754344 2.427030 4.538380 3.520944 4.109843 16 O 5.138091 4.692141 4.469217 3.979141 2.581081 17 C 5.093793 3.680363 5.975139 4.826021 5.422870 18 H 5.553114 3.942218 6.170253 4.772810 5.869034 19 H 5.739476 4.504262 6.479128 5.419299 5.510879 20 H 5.197167 3.850481 6.484232 5.456535 6.075184 21 C 6.488368 5.818454 5.713494 4.971561 3.958638 22 H 6.603869 5.651764 5.970041 4.925253 4.552896 23 H 7.011432 6.425663 5.857557 5.179148 4.185858 24 H 7.015125 6.444463 6.463100 5.867031 4.453576 11 12 13 14 15 11 C 0.000000 12 C 2.985223 0.000000 13 O 1.207571 3.834474 0.000000 14 O 3.819903 1.206122 4.741293 0.000000 15 O 1.376444 3.058098 2.259622 3.470309 0.000000 16 O 3.078072 1.378080 3.509632 2.262616 3.451637 17 C 2.409588 4.130888 2.680856 4.383519 1.453318 18 H 3.245805 4.305169 3.709237 4.249441 2.001170 19 H 2.612350 4.169977 2.506081 4.518718 2.102788 20 H 2.799096 5.040894 2.865653 5.366716 2.079560 21 C 4.134725 2.412634 4.405673 2.690309 4.221640 22 H 4.095540 2.655346 4.426109 2.604894 3.842763 23 H 5.033265 2.754074 5.404233 2.776744 5.086920 24 H 4.389335 3.257193 4.360968 3.732849 4.680989 16 17 18 19 20 16 O 0.000000 17 C 4.240045 0.000000 18 H 4.595223 1.095431 0.000000 19 H 3.924140 1.095208 1.816481 0.000000 20 H 5.157751 1.093868 1.816024 1.801618 0.000000 21 C 1.452554 4.618838 4.786470 4.097796 5.634006 22 H 2.096538 4.004213 3.987797 3.514715 5.069248 23 H 2.084981 5.578131 5.634179 5.131512 6.619252 24 H 1.999490 4.919717 5.245990 4.197853 5.850412 21 22 23 24 21 C 0.000000 22 H 1.094568 0.000000 23 H 1.094031 1.801620 0.000000 24 H 1.095611 1.815968 1.816265 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.029885 -0.820682 0.852139 2 6 0 1.707034 -1.811555 -0.131395 3 6 0 0.334871 -2.438737 -0.456554 4 6 0 -0.357357 -1.440601 0.507703 5 1 0 1.304057 -0.998092 1.917237 6 1 0 2.431204 -2.487068 0.336419 7 1 0 2.194258 -1.328516 -0.991242 8 1 0 0.222345 -3.491171 -0.175375 9 1 0 0.022440 -2.334178 -1.507732 10 1 0 -0.827460 -1.919593 1.394308 11 6 0 1.247206 0.644688 0.571561 12 6 0 -1.383755 -0.561081 -0.160373 13 8 0 1.444309 1.522796 1.376734 14 8 0 -1.845070 -0.631523 -1.272558 15 8 0 1.234697 0.890986 -0.782610 16 8 0 -1.813917 0.377531 0.752355 17 6 0 1.441565 2.268093 -1.198438 18 1 0 1.121282 2.251389 -2.245868 19 1 0 0.830602 2.945826 -0.592730 20 1 0 2.503943 2.508039 -1.096814 21 6 0 -2.823059 1.319550 0.300532 22 1 0 -2.494081 1.806186 -0.623070 23 1 0 -3.765907 0.786956 0.144696 24 1 0 -2.881182 2.023851 1.137758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0530877 0.9038741 0.6471785 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4226976260 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000120 0.000258 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.269818225361 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 0.9935 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 0.000002569 0.000017365 0.000012297 2 6 -0.000000979 0.000003202 -0.000014722 3 6 0.000004984 -0.000005355 0.000011570 4 6 -0.000006705 -0.000016462 -0.000005242 5 1 -0.000000243 0.000000518 -0.000004111 6 1 0.000001992 -0.000000802 0.000004476 7 1 0.000002895 -0.000000470 0.000003655 8 1 0.000000622 0.000001540 -0.000000888 9 1 0.000000749 0.000000987 -0.000005118 10 1 -0.000000398 0.000003211 0.000001881 11 6 -0.000012510 -0.000017098 -0.000026541 12 6 0.000006333 -0.000008542 0.000011276 13 8 0.000004014 0.000002360 0.000012959 14 8 -0.000004690 -0.000002770 -0.000002696 15 8 0.000002275 0.000028743 0.000019358 16 8 -0.000009870 0.000011671 -0.000016792 17 6 -0.000006311 -0.000014355 -0.000000086 18 1 0.000009879 0.000001296 -0.000008236 19 1 0.000006145 -0.000003540 -0.000004918 20 1 -0.000010342 0.000001543 0.000004441 21 6 0.000009750 -0.000005892 0.000017648 22 1 0.000000657 0.000012622 -0.000003369 23 1 -0.000002135 -0.000004958 -0.000001946 24 1 0.000001319 -0.000004814 -0.000004894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028743 RMS 0.000009113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018176 RMS 0.000004820 Search for a local minimum. Step number 24 out of a maximum of 136 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 18 19 20 21 22 23 24 DE= -1.26D-07 DEPred=-3.69D-09 R= 3.42D+01 Trust test= 3.42D+01 RLast= 1.16D-02 DXMaxT set to 1.05D+00 ITU= 0 0 1 1 1 1 1 1 0 0 1 1 1 -1 1 0 -1 1 -1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00016 0.00094 0.00179 0.00193 0.00446 Eigenvalues --- 0.01247 0.01934 0.02321 0.02356 0.03148 Eigenvalues --- 0.03459 0.03717 0.04222 0.04433 0.04572 Eigenvalues --- 0.04935 0.04972 0.05416 0.05941 0.06054 Eigenvalues --- 0.06198 0.06451 0.08269 0.08561 0.10386 Eigenvalues --- 0.10869 0.10961 0.11274 0.12155 0.15598 Eigenvalues --- 0.15772 0.15875 0.16024 0.16219 0.17527 Eigenvalues --- 0.18442 0.19697 0.22123 0.24785 0.25346 Eigenvalues --- 0.25598 0.26007 0.26401 0.27787 0.28944 Eigenvalues --- 0.30051 0.31375 0.31866 0.32410 0.32551 Eigenvalues --- 0.32612 0.32677 0.32968 0.34893 0.36578 Eigenvalues --- 0.37195 0.37241 0.37252 0.37267 0.37646 Eigenvalues --- 0.40903 0.41585 0.49065 0.53390 0.79273 Eigenvalues --- 0.89297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.01639062D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.95701 0.04763 -1.02681 0.03271 -0.01054 Iteration 1 RMS(Cart)= 0.00362212 RMS(Int)= 0.00001697 Iteration 2 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000006 Iteration 3 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 2.93224 0.00000 -0.00015 0.00004 -0.00011 2.93213 R2 2.94420 -0.00001 0.00003 -0.00004 -0.00001 2.94419 R3 2.10522 0.00000 0.00006 0.00002 0.00008 2.10530 R4 2.84920 0.00000 0.00000 0.00002 0.00001 2.84922 R5 2.91650 0.00000 0.00000 -0.00003 -0.00003 2.91647 R6 2.06974 0.00000 -0.00001 -0.00001 -0.00002 2.06972 R7 2.07874 0.00000 0.00004 0.00002 0.00006 2.07880 R8 2.93075 0.00001 0.00004 0.00007 0.00010 2.93085 R9 2.06952 0.00000 0.00003 0.00000 0.00004 2.06956 R10 2.08172 0.00000 -0.00004 -0.00001 -0.00005 2.08167 R11 2.10134 0.00000 -0.00011 0.00000 -0.00011 2.10122 R12 2.84927 0.00000 0.00007 0.00004 0.00011 2.84939 R13 2.28198 0.00000 0.00000 -0.00001 -0.00001 2.28197 R14 2.60110 0.00001 -0.00011 0.00002 -0.00009 2.60101 R15 2.27924 -0.00001 0.00003 0.00001 0.00004 2.27928 R16 2.60419 0.00000 -0.00015 -0.00004 -0.00019 2.60400 R17 2.74637 0.00000 0.00006 0.00000 0.00006 2.74643 R18 2.74493 0.00000 -0.00003 0.00000 -0.00002 2.74491 R19 2.07006 0.00000 -0.00003 0.00002 -0.00001 2.07006 R20 2.06964 -0.00001 0.00005 -0.00001 0.00003 2.06968 R21 2.06711 0.00000 -0.00004 -0.00001 -0.00005 2.06706 R22 2.06843 -0.00001 0.00009 0.00000 0.00008 2.06852 R23 2.06742 0.00000 -0.00002 -0.00002 -0.00004 2.06738 R24 2.07041 0.00000 0.00003 0.00002 0.00005 2.07046 A1 1.56515 0.00000 0.00004 0.00001 0.00005 1.56520 A2 1.97895 0.00000 -0.00022 -0.00003 -0.00024 1.97871 A3 2.02615 0.00000 0.00052 0.00007 0.00059 2.02674 A4 1.94672 0.00000 -0.00009 -0.00004 -0.00013 1.94659 A5 2.06452 0.00000 -0.00021 -0.00004 -0.00025 2.06427 A6 1.87258 0.00000 -0.00005 0.00002 -0.00003 1.87255 A7 1.57585 0.00000 0.00002 0.00000 0.00001 1.57586 A8 1.99507 0.00000 0.00004 0.00007 0.00011 1.99518 A9 1.99143 0.00000 -0.00010 0.00000 -0.00010 1.99132 A10 2.01219 0.00000 0.00006 0.00003 0.00010 2.01229 A11 1.99057 0.00000 -0.00004 -0.00006 -0.00009 1.99048 A12 1.88793 0.00000 0.00001 -0.00003 -0.00002 1.88791 A13 1.57510 0.00000 -0.00001 0.00000 -0.00001 1.57509 A14 2.01284 0.00000 -0.00007 -0.00004 -0.00011 2.01274 A15 1.99833 0.00000 0.00010 0.00004 0.00014 1.99847 A16 1.99654 0.00000 -0.00011 -0.00003 -0.00014 1.99640 A17 1.98844 0.00000 0.00006 0.00006 0.00012 1.98857 A18 1.88291 0.00000 0.00002 -0.00003 -0.00001 1.88290 A19 1.56691 0.00000 -0.00006 -0.00001 -0.00007 1.56684 A20 1.95148 0.00000 0.00013 0.00004 0.00017 1.95165 A21 2.06233 0.00000 0.00001 -0.00004 -0.00003 2.06230 A22 1.99018 0.00000 0.00019 0.00004 0.00023 1.99041 A23 1.98644 0.00000 -0.00032 -0.00001 -0.00033 1.98610 A24 1.89311 0.00000 0.00005 -0.00002 0.00003 1.89314 A25 2.22205 0.00002 -0.00016 0.00010 -0.00006 2.22199 A26 1.93444 -0.00001 -0.00004 -0.00004 -0.00008 1.93436 A27 2.12627 -0.00001 0.00020 -0.00006 0.00015 2.12642 A28 2.25865 0.00000 -0.00021 -0.00003 -0.00024 2.25841 A29 1.89265 0.00000 0.00010 0.00003 0.00013 1.89278 A30 2.13072 0.00000 0.00011 0.00001 0.00012 2.13084 A31 2.03729 -0.00001 -0.00002 0.00002 0.00000 2.03728 A32 2.04042 -0.00001 0.00011 0.00001 0.00013 2.04055 A33 1.79007 -0.00002 0.00000 0.00002 0.00002 1.79009 A34 1.92700 0.00000 0.00023 -0.00007 0.00016 1.92716 A35 1.89601 0.00001 -0.00028 0.00000 -0.00028 1.89574 A36 1.95535 0.00001 -0.00027 0.00006 -0.00021 1.95514 A37 1.95642 0.00000 0.00005 0.00001 0.00006 1.95649 A38 1.93336 -0.00001 0.00025 -0.00003 0.00022 1.93358 A39 1.91983 0.00001 0.00050 0.00015 0.00064 1.92047 A40 1.90427 0.00000 -0.00047 -0.00023 -0.00070 1.90357 A41 1.78857 -0.00001 0.00006 0.00002 0.00007 1.78864 A42 1.93399 0.00000 0.00015 -0.00001 0.00014 1.93414 A43 1.95514 0.00001 -0.00018 0.00006 -0.00012 1.95502 A44 1.95635 0.00000 -0.00006 0.00000 -0.00006 1.95629 D1 -0.01347 0.00000 -0.00059 0.00002 -0.00057 -0.01404 D2 -2.07475 0.00000 -0.00069 -0.00003 -0.00072 -2.07546 D3 2.02269 0.00000 -0.00065 -0.00005 -0.00070 2.02199 D4 1.96618 0.00000 -0.00072 -0.00002 -0.00074 1.96544 D5 -0.09510 0.00000 -0.00081 -0.00007 -0.00088 -0.09598 D6 -2.28085 0.00000 -0.00077 -0.00009 -0.00086 -2.28171 D7 -2.13689 0.00000 -0.00053 0.00004 -0.00049 -2.13737 D8 2.08502 0.00000 -0.00062 -0.00001 -0.00063 2.08439 D9 -0.10073 0.00000 -0.00059 -0.00002 -0.00061 -0.10134 D10 0.01340 0.00000 0.00059 -0.00002 0.00057 0.01397 D11 2.03651 0.00000 0.00079 0.00003 0.00083 2.03733 D12 -2.03080 0.00000 0.00100 0.00001 0.00101 -2.02979 D13 -1.99579 0.00000 0.00082 0.00001 0.00084 -1.99496 D14 0.02731 0.00000 0.00103 0.00006 0.00109 0.02840 D15 2.24319 0.00000 0.00123 0.00004 0.00127 2.24446 D16 2.10364 0.00000 0.00116 0.00005 0.00122 2.10486 D17 -2.15644 0.00000 0.00137 0.00010 0.00147 -2.15497 D18 0.05944 0.00000 0.00157 0.00008 0.00165 0.06109 D19 -2.44783 0.00000 -0.00230 -0.00067 -0.00297 -2.45080 D20 0.66255 0.00000 -0.00219 -0.00067 -0.00286 0.65969 D21 2.00527 0.00000 -0.00257 -0.00071 -0.00328 2.00199 D22 -1.16754 0.00000 -0.00246 -0.00071 -0.00317 -1.17071 D23 -0.21427 0.00000 -0.00223 -0.00064 -0.00287 -0.21714 D24 2.89610 0.00000 -0.00212 -0.00064 -0.00276 2.89335 D25 0.01353 0.00000 0.00060 -0.00002 0.00058 0.01410 D26 -2.03409 0.00000 0.00074 0.00002 0.00076 -2.03332 D27 2.04851 0.00000 0.00068 0.00006 0.00074 2.04925 D28 2.05972 0.00000 0.00067 0.00007 0.00074 2.06045 D29 0.01210 0.00000 0.00082 0.00011 0.00092 0.01303 D30 -2.18848 0.00000 0.00075 0.00015 0.00090 -2.18758 D31 -2.02339 0.00000 0.00071 0.00000 0.00071 -2.02268 D32 2.21218 0.00000 0.00086 0.00004 0.00090 2.21308 D33 0.01160 0.00000 0.00079 0.00008 0.00087 0.01247 D34 -0.01347 0.00000 -0.00059 0.00002 -0.00057 -0.01405 D35 -2.00133 0.00000 -0.00074 -0.00003 -0.00077 -2.00210 D36 2.09739 0.00000 -0.00070 -0.00003 -0.00073 2.09666 D37 2.04851 0.00000 -0.00070 -0.00003 -0.00073 2.04778 D38 0.06066 0.00000 -0.00085 -0.00008 -0.00093 0.05973 D39 -2.12381 0.00000 -0.00081 -0.00008 -0.00089 -2.12470 D40 -2.05724 0.00000 -0.00071 -0.00004 -0.00075 -2.05799 D41 2.23809 0.00000 -0.00086 -0.00009 -0.00095 2.23714 D42 0.05363 0.00000 -0.00082 -0.00009 -0.00091 0.05272 D43 1.97519 0.00000 -0.00123 -0.00019 -0.00143 1.97376 D44 -1.21823 0.00000 -0.00117 -0.00013 -0.00130 -1.21953 D45 0.17081 0.00000 -0.00095 -0.00015 -0.00110 0.16971 D46 -3.02261 0.00000 -0.00088 -0.00009 -0.00098 -3.02358 D47 -2.06447 0.00000 -0.00100 -0.00019 -0.00118 -2.06566 D48 1.02530 0.00000 -0.00093 -0.00013 -0.00106 1.02424 D49 -3.13524 0.00000 -0.00015 0.00053 0.00038 -3.13486 D50 -0.02287 0.00001 -0.00005 0.00054 0.00049 -0.02239 D51 -3.13167 0.00000 0.00019 0.00026 0.00045 -3.13122 D52 -0.03733 0.00000 0.00024 0.00031 0.00055 -0.03678 D53 -2.88311 -0.00001 0.00399 -0.00034 0.00365 -2.87947 D54 -0.79677 -0.00001 0.00378 -0.00029 0.00349 -0.79328 D55 1.32653 -0.00001 0.00406 -0.00037 0.00369 1.33022 D56 -0.92452 0.00001 0.00783 0.00333 0.01116 -0.91335 D57 1.20037 0.00001 0.00803 0.00327 0.01130 1.21167 D58 -3.00648 0.00001 0.00778 0.00318 0.01096 -2.99551 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.021400 0.001800 NO RMS Displacement 0.003623 0.001200 NO Predicted change in Energy=-1.484564D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178863 -0.512680 0.093231 2 6 0 1.719625 -0.438258 -0.074188 3 6 0 1.658843 1.102953 -0.020931 4 6 0 0.120722 1.042408 0.168633 5 1 0 -0.345813 -0.898104 -0.810832 6 1 0 2.092021 -0.859725 -1.014005 7 1 0 2.283774 -0.893460 0.753247 8 1 0 1.982196 1.616251 -0.932716 9 1 0 2.196565 1.552301 0.829014 10 1 0 -0.457291 1.475864 -0.676579 11 6 0 -0.323126 -1.304250 1.274209 12 6 0 -0.359691 1.675272 1.450131 13 8 0 -1.277674 -2.043123 1.307693 14 8 0 0.248527 2.344113 2.248570 15 8 0 0.488945 -1.117175 2.369660 16 8 0 -1.708988 1.427450 1.579760 17 6 0 0.125723 -1.831388 3.582176 18 1 0 0.721786 -1.321403 4.346759 19 1 0 -0.949218 -1.740882 3.771464 20 1 0 0.412890 -2.880739 3.468670 21 6 0 -2.367493 1.971301 2.754697 22 1 0 -1.827071 1.673781 3.658911 23 1 0 -2.410245 3.061041 2.668135 24 1 0 -3.361931 1.514470 2.701560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551617 0.000000 3 C 2.194002 1.543329 0.000000 4 C 1.558001 2.192676 1.550941 0.000000 5 H 1.114077 2.240566 2.940548 2.223195 0.000000 6 H 2.237540 1.095248 2.241862 2.983750 2.446587 7 H 2.238585 1.100055 2.230595 2.961107 3.059590 8 H 2.972696 2.242102 1.095164 2.237711 3.428770 9 H 2.979369 2.237314 1.101574 2.237234 3.893233 10 H 2.225221 2.960693 2.246544 1.111919 2.380373 11 C 1.507741 2.596333 3.376421 2.631749 2.124350 12 C 2.630276 3.333784 2.562431 1.507830 3.425553 13 O 2.436940 3.670012 4.504018 3.574000 2.582166 14 O 3.579330 3.911640 2.946202 2.457012 4.497238 15 O 2.375646 2.819201 3.465914 3.105464 3.295503 16 O 3.088342 4.239316 3.742967 2.342515 3.602968 17 C 3.730221 4.224965 4.893178 4.462175 4.515738 18 H 4.363633 4.617402 5.082548 4.837935 5.283909 19 H 4.038619 4.858868 5.410328 4.676737 4.698065 20 H 4.129898 4.497234 5.440544 5.134851 4.777092 21 C 4.442690 5.523867 4.966842 3.706991 5.003366 22 H 4.638799 5.565590 5.100851 4.046550 5.365381 23 H 5.109314 6.068052 5.255727 4.090010 5.660381 24 H 4.842514 6.110657 5.726209 4.332139 5.220572 6 7 8 9 10 6 H 0.000000 7 H 1.777945 0.000000 8 H 2.479743 3.038432 0.000000 9 H 3.037354 2.448488 1.775877 0.000000 10 H 3.473878 3.895065 2.456911 3.052147 0.000000 11 C 3.356555 2.689995 4.326009 3.834961 3.398912 12 C 4.302217 3.751258 3.341538 2.633505 2.138266 13 O 4.259761 3.783259 5.388618 5.022603 4.122333 14 O 4.930259 4.106105 3.695399 2.537116 3.131857 15 O 3.753042 2.425747 4.539505 3.523586 4.110813 16 O 5.138722 4.691684 4.469119 3.979014 2.580728 17 C 5.092675 3.679637 5.976366 4.828834 5.423542 18 H 5.552340 3.941607 6.171815 4.775738 5.869313 19 H 5.738144 4.503332 6.480188 5.422086 5.511309 20 H 5.195994 3.850065 6.485201 5.459040 6.076207 21 C 6.488844 5.817812 5.713394 4.971362 3.958280 22 H 6.604096 5.650898 5.966311 4.920642 4.551037 23 H 7.014340 6.429516 5.860638 5.184723 4.184964 24 H 7.013403 6.439567 6.463591 5.865554 4.455361 11 12 13 14 15 11 C 0.000000 12 C 2.984936 0.000000 13 O 1.207567 3.832682 0.000000 14 O 3.819257 1.206143 4.739450 0.000000 15 O 1.376397 3.059980 2.259667 3.471740 0.000000 16 O 3.078338 1.377978 3.507839 2.262619 3.453979 17 C 2.409575 4.132543 2.680976 4.385019 1.453350 18 H 3.245412 4.305822 3.708725 4.249985 2.001210 19 H 2.611307 4.172079 2.503878 4.521171 2.102945 20 H 2.800481 5.042680 2.868699 5.367936 2.079366 21 C 4.135277 2.412633 4.404217 2.690486 4.224473 22 H 4.100893 2.651776 4.432318 2.597405 3.849095 23 H 5.035361 2.758380 5.402408 2.785514 5.094299 24 H 4.383703 3.256590 4.352409 3.732146 4.675998 16 17 18 19 20 16 O 0.000000 17 C 4.242153 0.000000 18 H 4.595774 1.095428 0.000000 19 H 3.926722 1.095226 1.816365 0.000000 20 H 5.160508 1.093840 1.816035 1.801748 0.000000 21 C 1.452542 4.621827 4.787504 4.101904 5.637603 22 H 2.097019 4.013166 3.992610 3.527494 5.079101 23 H 2.084452 5.585917 5.642093 5.139105 6.626892 24 H 1.999556 4.912635 5.236945 4.190846 5.844278 21 22 23 24 21 C 0.000000 22 H 1.094612 0.000000 23 H 1.094009 1.801727 0.000000 24 H 1.095639 1.815956 1.816233 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.028459 -0.822347 0.852139 2 6 0 1.703485 -1.814453 -0.131518 3 6 0 0.330223 -2.439759 -0.455565 4 6 0 -0.360041 -1.439724 0.508221 5 1 0 1.302679 -1.000515 1.917140 6 1 0 2.427118 -2.490821 0.335869 7 1 0 2.190698 -1.332267 -0.991891 8 1 0 0.216228 -3.491756 -0.173268 9 1 0 0.017443 -2.335789 -1.506671 10 1 0 -0.831218 -1.917080 1.395063 11 6 0 1.247752 0.642831 0.572052 12 6 0 -1.384593 -0.558653 -0.160777 13 8 0 1.443569 1.520750 1.377739 14 8 0 -1.844858 -0.628629 -1.273449 15 8 0 1.238714 0.888988 -0.782124 16 8 0 -1.814157 0.380664 0.751354 17 6 0 1.448287 2.265820 -1.197621 18 1 0 1.126801 2.250311 -2.244697 19 1 0 0.839495 2.944840 -0.591135 20 1 0 2.511359 2.502981 -1.097029 21 6 0 -2.821907 1.323816 0.298826 22 1 0 -2.497483 1.801942 -0.630862 23 1 0 -3.767946 0.793846 0.153922 24 1 0 -2.871302 2.034944 1.130860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0530468 0.9036765 0.6470645 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4082029854 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 0.000289 0.000870 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.269818383999 A.U. after 9 cycles NFock= 8 Conv=0.96D-08 -V/T= 0.9935 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 -0.000047750 0.000023737 -0.000010931 2 6 0.000020168 -0.000010350 0.000021810 3 6 -0.000018946 0.000000285 -0.000028234 4 6 0.000021573 -0.000003022 0.000034243 5 1 -0.000002654 -0.000000497 0.000008326 6 1 -0.000001721 0.000001145 0.000002296 7 1 0.000003207 -0.000002169 -0.000002371 8 1 0.000002620 0.000002557 0.000004957 9 1 -0.000000283 -0.000001568 0.000005243 10 1 -0.000001828 0.000006318 -0.000015595 11 6 0.000013277 -0.000009580 -0.000071019 12 6 0.000062492 0.000008452 -0.000014105 13 8 -0.000000401 -0.000009485 0.000024973 14 8 -0.000020087 -0.000010023 0.000005368 15 8 -0.000003004 0.000011024 0.000044139 16 8 -0.000028295 -0.000003077 -0.000022228 17 6 -0.000002172 0.000023069 0.000002149 18 1 0.000018510 -0.000005434 -0.000002858 19 1 0.000005245 -0.000015714 -0.000010982 20 1 -0.000014613 -0.000005155 0.000006527 21 6 -0.000016219 -0.000019453 0.000031456 22 1 0.000003959 0.000020619 -0.000008747 23 1 0.000002171 -0.000004915 0.000000697 24 1 0.000004751 0.000003235 -0.000005113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071019 RMS 0.000018697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000034419 RMS 0.000009353 Search for a local minimum. Step number 25 out of a maximum of 136 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 18 19 20 21 22 23 24 25 DE= -1.59D-07 DEPred=-1.48D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.25D-02 DXMaxT set to 1.05D+00 ITU= 0 0 0 1 1 1 1 1 1 0 0 1 1 1 -1 1 0 -1 1 -1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00015 0.00071 0.00178 0.00188 0.00402 Eigenvalues --- 0.01252 0.01942 0.02324 0.02354 0.03148 Eigenvalues --- 0.03458 0.03721 0.04225 0.04430 0.04739 Eigenvalues --- 0.04953 0.04975 0.05498 0.05999 0.06026 Eigenvalues --- 0.06200 0.06452 0.08264 0.08700 0.10384 Eigenvalues --- 0.10871 0.10968 0.11648 0.12265 0.15543 Eigenvalues --- 0.15787 0.15847 0.16028 0.16211 0.17163 Eigenvalues --- 0.18728 0.19980 0.21831 0.24817 0.25311 Eigenvalues --- 0.25543 0.25907 0.27038 0.27868 0.28719 Eigenvalues --- 0.30068 0.31553 0.32057 0.32434 0.32608 Eigenvalues --- 0.32661 0.32673 0.33085 0.35380 0.36636 Eigenvalues --- 0.37194 0.37245 0.37272 0.37313 0.37758 Eigenvalues --- 0.40953 0.42074 0.49130 0.54631 0.79348 Eigenvalues --- 0.89373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.03036424D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20566 -0.02666 -0.13809 -0.05470 0.01380 Iteration 1 RMS(Cart)= 0.00160502 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93213 0.00001 -0.00004 0.00000 -0.00004 2.93209 R2 2.94419 0.00000 -0.00001 0.00003 0.00002 2.94421 R3 2.10530 -0.00001 0.00003 0.00001 0.00003 2.10533 R4 2.84922 -0.00001 0.00000 -0.00001 0.00000 2.84922 R5 2.91647 0.00000 -0.00001 0.00001 0.00000 2.91647 R6 2.06972 0.00000 -0.00001 -0.00001 -0.00002 2.06970 R7 2.07880 0.00000 0.00002 0.00002 0.00004 2.07884 R8 2.93085 -0.00001 0.00003 -0.00002 0.00001 2.93086 R9 2.06956 0.00000 0.00001 0.00000 0.00002 2.06958 R10 2.08167 0.00000 -0.00002 -0.00001 -0.00003 2.08165 R11 2.10122 0.00002 -0.00004 0.00000 -0.00004 2.10118 R12 2.84939 -0.00002 0.00004 0.00000 0.00003 2.84942 R13 2.28197 0.00001 0.00000 -0.00001 -0.00001 2.28196 R14 2.60101 0.00003 -0.00003 0.00003 0.00000 2.60101 R15 2.27928 -0.00001 0.00001 0.00000 0.00001 2.27929 R16 2.60400 0.00003 -0.00006 -0.00001 -0.00006 2.60394 R17 2.74643 0.00000 0.00002 0.00000 0.00002 2.74645 R18 2.74491 0.00002 -0.00001 0.00003 0.00002 2.74493 R19 2.07006 0.00001 0.00000 0.00000 0.00000 2.07005 R20 2.06968 -0.00001 0.00000 -0.00001 0.00000 2.06967 R21 2.06706 0.00000 -0.00001 0.00000 -0.00001 2.06705 R22 2.06852 -0.00001 0.00002 0.00001 0.00003 2.06855 R23 2.06738 -0.00001 -0.00001 -0.00001 -0.00002 2.06736 R24 2.07046 -0.00001 0.00002 0.00000 0.00002 2.07047 A1 1.56520 0.00000 0.00002 -0.00001 0.00001 1.56521 A2 1.97871 0.00000 -0.00008 -0.00001 -0.00009 1.97861 A3 2.02674 -0.00001 0.00019 -0.00001 0.00018 2.02692 A4 1.94659 0.00000 -0.00004 0.00002 -0.00003 1.94656 A5 2.06427 0.00001 -0.00008 0.00001 -0.00007 2.06420 A6 1.87255 0.00000 -0.00001 0.00001 0.00000 1.87254 A7 1.57586 -0.00001 0.00000 0.00000 0.00000 1.57587 A8 1.99518 0.00000 0.00004 0.00000 0.00003 1.99522 A9 1.99132 0.00000 -0.00004 -0.00001 -0.00005 1.99128 A10 2.01229 0.00000 0.00003 0.00001 0.00004 2.01233 A11 1.99048 0.00001 -0.00003 0.00002 -0.00002 1.99047 A12 1.88791 0.00000 -0.00001 -0.00001 -0.00002 1.88789 A13 1.57509 0.00000 -0.00001 0.00000 0.00000 1.57509 A14 2.01274 0.00000 -0.00003 0.00002 -0.00002 2.01272 A15 1.99847 -0.00001 0.00005 0.00001 0.00006 1.99853 A16 1.99640 0.00000 -0.00005 -0.00001 -0.00005 1.99635 A17 1.98857 0.00000 0.00004 -0.00002 0.00002 1.98858 A18 1.88290 0.00000 0.00000 0.00000 0.00000 1.88290 A19 1.56684 0.00000 -0.00002 0.00000 -0.00002 1.56682 A20 1.95165 0.00000 0.00006 0.00002 0.00008 1.95173 A21 2.06230 -0.00001 0.00000 -0.00001 -0.00001 2.06229 A22 1.99041 0.00000 0.00007 -0.00001 0.00006 1.99047 A23 1.98610 0.00000 -0.00011 0.00000 -0.00012 1.98599 A24 1.89314 0.00000 0.00000 0.00001 0.00001 1.89316 A25 2.22199 0.00003 -0.00002 0.00006 0.00004 2.22202 A26 1.93436 0.00000 -0.00003 -0.00001 -0.00004 1.93432 A27 2.12642 -0.00003 0.00005 -0.00005 0.00001 2.12642 A28 2.25841 0.00003 -0.00008 0.00002 -0.00007 2.25834 A29 1.89278 -0.00002 0.00004 -0.00001 0.00003 1.89281 A30 2.13084 -0.00001 0.00004 0.00000 0.00004 2.13088 A31 2.03728 0.00001 -0.00001 -0.00001 -0.00002 2.03726 A32 2.04055 0.00000 0.00004 0.00004 0.00008 2.04063 A33 1.79009 -0.00001 0.00000 -0.00003 -0.00003 1.79005 A34 1.92716 0.00000 -0.00003 -0.00003 -0.00006 1.92710 A35 1.89574 0.00001 -0.00001 0.00007 0.00006 1.89580 A36 1.95514 0.00002 -0.00007 0.00004 -0.00003 1.95512 A37 1.95649 -0.00001 0.00003 0.00000 0.00002 1.95651 A38 1.93358 -0.00002 0.00007 -0.00004 0.00004 1.93362 A39 1.92047 0.00001 0.00012 0.00015 0.00027 1.92075 A40 1.90357 -0.00001 -0.00014 -0.00017 -0.00031 1.90326 A41 1.78864 0.00000 0.00003 0.00002 0.00005 1.78870 A42 1.93414 -0.00001 0.00005 -0.00002 0.00003 1.93416 A43 1.95502 0.00001 -0.00005 0.00004 -0.00001 1.95501 A44 1.95629 0.00000 -0.00002 -0.00002 -0.00003 1.95626 D1 -0.01404 0.00000 -0.00021 -0.00007 -0.00028 -0.01432 D2 -2.07546 0.00000 -0.00026 -0.00008 -0.00034 -2.07580 D3 2.02199 0.00000 -0.00025 -0.00005 -0.00030 2.02169 D4 1.96544 0.00000 -0.00026 -0.00006 -0.00032 1.96512 D5 -0.09598 0.00000 -0.00031 -0.00007 -0.00038 -0.09636 D6 -2.28171 0.00000 -0.00030 -0.00004 -0.00034 -2.28206 D7 -2.13737 -0.00001 -0.00019 -0.00007 -0.00025 -2.13763 D8 2.08439 0.00000 -0.00024 -0.00008 -0.00031 2.08408 D9 -0.10134 0.00000 -0.00023 -0.00005 -0.00028 -0.10162 D10 0.01397 0.00000 0.00021 0.00007 0.00028 0.01425 D11 2.03733 0.00000 0.00029 0.00006 0.00035 2.03768 D12 -2.02979 0.00000 0.00035 0.00007 0.00043 -2.02937 D13 -1.99496 0.00000 0.00030 0.00008 0.00038 -1.99458 D14 0.02840 0.00000 0.00038 0.00007 0.00045 0.02885 D15 2.24446 -0.00001 0.00045 0.00008 0.00053 2.24499 D16 2.10486 -0.00001 0.00042 0.00005 0.00047 2.10532 D17 -2.15497 -0.00001 0.00050 0.00004 0.00054 -2.15443 D18 0.06109 -0.00002 0.00056 0.00006 0.00062 0.06171 D19 -2.45080 0.00000 -0.00080 -0.00021 -0.00101 -2.45181 D20 0.65969 0.00000 -0.00080 -0.00021 -0.00100 0.65869 D21 2.00199 0.00001 -0.00090 -0.00020 -0.00110 2.00089 D22 -1.17071 0.00001 -0.00090 -0.00019 -0.00109 -1.17180 D23 -0.21714 0.00000 -0.00078 -0.00023 -0.00100 -0.21815 D24 2.89335 0.00000 -0.00077 -0.00022 -0.00099 2.89235 D25 0.01410 0.00000 0.00021 0.00007 0.00028 0.01438 D26 -2.03332 0.00000 0.00027 0.00007 0.00034 -2.03298 D27 2.04925 0.00000 0.00026 0.00005 0.00031 2.04956 D28 2.06045 0.00000 0.00026 0.00007 0.00033 2.06078 D29 0.01303 0.00000 0.00032 0.00007 0.00039 0.01342 D30 -2.18758 0.00000 0.00031 0.00005 0.00036 -2.18722 D31 -2.02268 0.00000 0.00026 0.00007 0.00033 -2.02235 D32 2.21308 0.00000 0.00032 0.00008 0.00040 2.21348 D33 0.01247 0.00000 0.00031 0.00005 0.00036 0.01283 D34 -0.01405 0.00000 -0.00021 -0.00007 -0.00028 -0.01432 D35 -2.00210 -0.00001 -0.00028 -0.00009 -0.00037 -2.00247 D36 2.09666 -0.00001 -0.00025 -0.00008 -0.00033 2.09633 D37 2.04778 0.00000 -0.00026 -0.00005 -0.00031 2.04747 D38 0.05973 0.00000 -0.00033 -0.00007 -0.00040 0.05932 D39 -2.12470 0.00000 -0.00030 -0.00007 -0.00037 -2.12506 D40 -2.05799 0.00000 -0.00027 -0.00007 -0.00034 -2.05834 D41 2.23714 0.00000 -0.00034 -0.00009 -0.00044 2.23670 D42 0.05272 0.00000 -0.00031 -0.00009 -0.00040 0.05232 D43 1.97376 0.00000 -0.00036 -0.00018 -0.00054 1.97322 D44 -1.21953 0.00001 -0.00036 -0.00010 -0.00046 -1.21999 D45 0.16971 0.00000 -0.00025 -0.00018 -0.00043 0.16928 D46 -3.02358 0.00000 -0.00025 -0.00009 -0.00035 -3.02393 D47 -2.06566 0.00000 -0.00026 -0.00016 -0.00043 -2.06609 D48 1.02424 0.00000 -0.00026 -0.00008 -0.00034 1.02389 D49 -3.13486 0.00000 0.00001 -0.00019 -0.00018 -3.13504 D50 -0.02239 0.00000 0.00001 -0.00018 -0.00017 -0.02256 D51 -3.13122 0.00000 0.00006 0.00013 0.00019 -3.13103 D52 -0.03678 0.00001 0.00006 0.00020 0.00026 -0.03652 D53 -2.87947 -0.00002 -0.00015 -0.00079 -0.00094 -2.88041 D54 -0.79328 0.00000 -0.00025 -0.00077 -0.00102 -0.79430 D55 1.33022 -0.00001 -0.00018 -0.00079 -0.00097 1.32925 D56 -0.91335 0.00002 0.00217 0.00264 0.00482 -0.90853 D57 1.21167 0.00001 0.00222 0.00260 0.00483 1.21650 D58 -2.99551 0.00000 0.00216 0.00252 0.00468 -2.99083 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008689 0.001800 NO RMS Displacement 0.001605 0.001200 NO Predicted change in Energy=-5.909291D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179116 -0.512699 0.093280 2 6 0 1.719884 -0.438045 -0.073779 3 6 0 1.658813 1.103173 -0.021007 4 6 0 0.120703 1.042393 0.168624 5 1 0 -0.345211 -0.898207 -0.810973 6 1 0 2.092626 -0.859771 -1.013330 7 1 0 2.283879 -0.892888 0.753984 8 1 0 1.981985 1.616231 -0.933002 9 1 0 2.196479 1.552944 0.828731 10 1 0 -0.457456 1.475784 -0.676493 11 6 0 -0.323281 -1.304228 1.274110 12 6 0 -0.359588 1.675214 1.450210 13 8 0 -1.278356 -2.042412 1.307571 14 8 0 0.248851 2.343773 2.248724 15 8 0 0.489116 -1.118014 2.369464 16 8 0 -1.708903 1.427673 1.579845 17 6 0 0.125437 -1.832110 3.581926 18 1 0 0.722807 -1.323388 4.346326 19 1 0 -0.949231 -1.739803 3.771880 20 1 0 0.410749 -2.881902 3.467881 21 6 0 -2.367417 1.971699 2.754708 22 1 0 -1.824516 1.678379 3.658827 23 1 0 -2.414247 3.061048 2.665476 24 1 0 -3.360300 1.511174 2.704285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551596 0.000000 3 C 2.193993 1.543330 0.000000 4 C 1.558011 2.192678 1.550946 0.000000 5 H 1.114095 2.240496 2.940354 2.223199 0.000000 6 H 2.237536 1.095238 2.241885 2.983910 2.446523 7 H 2.238549 1.100074 2.230600 2.960961 3.059613 8 H 2.972530 2.242100 1.095174 2.237686 3.428284 9 H 2.979518 2.237344 1.101560 2.237242 3.893194 10 H 2.225272 2.960881 2.246574 1.111899 2.380444 11 C 1.507740 2.596459 3.376626 2.631702 2.124359 12 C 2.630290 3.333558 2.562353 1.507848 3.425734 13 O 2.436955 3.670363 4.504086 3.573597 2.582285 14 O 3.579138 3.911070 2.945973 2.456995 4.497231 15 O 2.375610 2.818969 3.466441 3.105927 3.295390 16 O 3.088613 4.239335 3.742932 2.342530 3.603524 17 C 3.730198 4.224909 4.893695 4.462445 4.515666 18 H 4.363624 4.616852 5.083099 4.838661 5.283859 19 H 4.038694 4.858791 5.410213 4.676412 4.698475 20 H 4.129735 4.497736 5.441583 5.135106 4.776516 21 C 4.443002 5.523879 4.966836 3.707046 5.003975 22 H 4.639880 5.565462 5.099570 4.045970 5.367145 23 H 5.110126 6.069449 5.257403 4.090870 5.660593 24 H 4.841578 6.109449 5.725834 4.332057 5.220433 6 7 8 9 10 6 H 0.000000 7 H 1.777941 0.000000 8 H 2.479774 3.038542 0.000000 9 H 3.037297 2.448535 1.775871 0.000000 10 H 3.474362 3.895098 2.456908 3.052053 0.000000 11 C 3.356565 2.690170 4.326046 3.835491 3.398724 12 C 4.302154 3.750706 3.341578 2.633375 2.138275 13 O 4.260134 3.783832 5.388475 5.022983 4.121661 14 O 4.929827 4.105065 3.695464 2.536739 3.131960 15 O 3.752497 2.425208 4.539938 3.524623 4.111161 16 O 5.138928 4.691414 4.469073 3.978930 2.580600 17 C 5.092313 3.679438 5.976822 4.829896 5.423657 18 H 5.551329 3.940457 6.172374 4.776868 5.870017 19 H 5.738083 4.503107 6.480040 5.422159 5.510886 20 H 5.196054 3.850978 6.486120 5.460935 6.076104 21 C 6.489015 5.817501 5.713394 4.971307 3.958160 22 H 6.604185 5.650525 5.964747 4.918697 4.550264 23 H 7.015578 6.431159 5.862031 5.187177 4.184597 24 H 7.012592 6.437387 6.463815 5.864917 4.456166 11 12 13 14 15 11 C 0.000000 12 C 2.984863 0.000000 13 O 1.207561 3.832131 0.000000 14 O 3.819047 1.206148 4.738855 0.000000 15 O 1.376396 3.060629 2.259665 3.472214 0.000000 16 O 3.078426 1.377946 3.507277 2.262618 3.454751 17 C 2.409568 4.132890 2.680960 4.385277 1.453361 18 H 3.245486 4.307050 3.708865 4.251193 2.001193 19 H 2.611589 4.171352 2.504539 4.520066 2.102911 20 H 2.800086 5.042987 2.867883 5.368448 2.079414 21 C 4.135501 2.412675 4.403788 2.690599 4.225461 22 H 4.103234 2.650285 4.435198 2.594223 3.851644 23 H 5.036237 2.760260 5.401801 2.789312 5.097224 24 H 4.381254 3.256361 4.348940 3.731854 4.673622 16 17 18 19 20 16 O 0.000000 17 C 4.242560 0.000000 18 H 4.597279 1.095426 0.000000 19 H 3.926197 1.095224 1.816343 0.000000 20 H 5.160430 1.093834 1.816043 1.801763 0.000000 21 C 1.452553 4.622508 4.789607 4.101358 5.637754 22 H 2.097233 4.016437 3.996513 3.530279 5.082227 23 H 2.084231 5.588638 5.647092 5.139900 6.628960 24 H 1.999612 4.908989 5.234769 4.185913 5.839778 21 22 23 24 21 C 0.000000 22 H 1.094628 0.000000 23 H 1.094000 1.801750 0.000000 24 H 1.095647 1.815969 1.816213 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.028165 -0.822772 0.852102 2 6 0 1.702541 -1.815165 -0.131678 3 6 0 0.328983 -2.440109 -0.455174 4 6 0 -0.360700 -1.439490 0.508430 5 1 0 1.302525 -1.001193 1.917043 6 1 0 2.426187 -2.491663 0.335476 7 1 0 2.189562 -1.333160 -0.992285 8 1 0 0.214685 -3.491958 -0.172412 9 1 0 0.015953 -2.336462 -1.506223 10 1 0 -0.832160 -1.916339 1.395368 11 6 0 1.247915 0.642371 0.572194 12 6 0 -1.384761 -0.558056 -0.160883 13 8 0 1.443238 1.520281 1.378003 14 8 0 -1.844668 -0.627932 -1.273715 15 8 0 1.239968 0.888480 -0.781996 16 8 0 -1.814217 0.381465 0.751040 17 6 0 1.449860 2.265320 -1.197346 18 1 0 1.130150 2.249529 -2.244959 19 1 0 0.839763 2.944199 -0.592019 20 1 0 2.512669 2.502866 -1.094971 21 6 0 -2.821677 1.324862 0.298344 22 1 0 -2.499481 1.799400 -0.633972 23 1 0 -3.768934 0.795799 0.158226 24 1 0 -2.867436 2.038866 1.128131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0530178 0.9036429 0.6470313 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4041167119 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 0.000081 0.000210 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.269818482387 A.U. after 9 cycles NFock= 8 Conv=0.33D-08 -V/T= 0.9935 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 -0.000064388 0.000026884 -0.000018939 2 6 0.000028777 -0.000012181 0.000034081 3 6 -0.000022249 -0.000001410 -0.000039557 4 6 0.000024178 -0.000003352 0.000043001 5 1 -0.000003538 0.000002419 0.000014630 6 1 -0.000000871 0.000001685 -0.000001610 7 1 0.000002147 0.000000929 -0.000006607 8 1 0.000004031 -0.000000106 0.000007699 9 1 0.000003685 -0.000002546 0.000010262 10 1 -0.000004708 0.000004924 -0.000021542 11 6 0.000025690 -0.000005384 -0.000073463 12 6 0.000074298 0.000010300 -0.000018951 13 8 -0.000005243 -0.000012650 0.000024627 14 8 -0.000022878 -0.000009367 0.000009430 15 8 -0.000006948 0.000010170 0.000052213 16 8 -0.000040558 -0.000006154 -0.000018361 17 6 -0.000000828 0.000029938 -0.000002967 18 1 0.000019983 -0.000005965 -0.000001846 19 1 0.000006288 -0.000018174 -0.000012515 20 1 -0.000015429 -0.000007800 0.000007365 21 6 -0.000017560 -0.000023362 0.000028787 22 1 0.000004954 0.000021078 -0.000010309 23 1 0.000003398 -0.000004732 0.000000473 24 1 0.000007769 0.000004855 -0.000005900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074298 RMS 0.000022351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000042118 RMS 0.000010847 Search for a local minimum. Step number 26 out of a maximum of 136 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 18 19 20 21 22 23 24 25 26 DE= -9.84D-08 DEPred=-5.91D-08 R= 1.66D+00 Trust test= 1.66D+00 RLast= 9.18D-03 DXMaxT set to 1.05D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 0 1 1 1 -1 1 0 -1 1 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00038 0.00165 0.00186 0.00323 Eigenvalues --- 0.01283 0.01953 0.02318 0.02353 0.03148 Eigenvalues --- 0.03492 0.03727 0.04221 0.04441 0.04725 Eigenvalues --- 0.04968 0.05047 0.05585 0.05968 0.06104 Eigenvalues --- 0.06202 0.06448 0.08265 0.08872 0.10384 Eigenvalues --- 0.10876 0.10968 0.11454 0.12262 0.15515 Eigenvalues --- 0.15724 0.15815 0.16030 0.16228 0.16810 Eigenvalues --- 0.18712 0.19823 0.21857 0.24824 0.25235 Eigenvalues --- 0.25589 0.25909 0.26719 0.27553 0.28841 Eigenvalues --- 0.30188 0.31712 0.31844 0.32446 0.32612 Eigenvalues --- 0.32627 0.32827 0.33399 0.35674 0.36672 Eigenvalues --- 0.37197 0.37246 0.37277 0.37393 0.37902 Eigenvalues --- 0.41393 0.41716 0.49702 0.53856 0.79248 Eigenvalues --- 0.89597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.92717283D-08. DidBck=F Rises=F RFO-DIIS coefs: 5.62618 -3.92075 -2.21403 0.27637 1.23223 Iteration 1 RMS(Cart)= 0.00857534 RMS(Int)= 0.00009605 Iteration 2 RMS(Cart)= 0.00009865 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93209 0.00002 -0.00005 -0.00001 -0.00006 2.93203 R2 2.94421 -0.00001 0.00003 0.00000 0.00002 2.94424 R3 2.10533 -0.00001 0.00013 -0.00005 0.00008 2.10541 R4 2.84922 -0.00001 0.00000 -0.00006 -0.00007 2.84915 R5 2.91647 0.00000 -0.00001 -0.00002 -0.00003 2.91644 R6 2.06970 0.00000 -0.00009 0.00002 -0.00007 2.06963 R7 2.07884 0.00000 0.00015 -0.00003 0.00012 2.07896 R8 2.93086 -0.00001 0.00006 -0.00002 0.00005 2.93091 R9 2.06958 -0.00001 0.00006 -0.00001 0.00006 2.06963 R10 2.08165 0.00001 -0.00009 0.00003 -0.00007 2.08158 R11 2.10118 0.00002 -0.00010 0.00000 -0.00010 2.10108 R12 2.84942 -0.00002 0.00012 -0.00002 0.00010 2.84952 R13 2.28196 0.00001 -0.00005 0.00001 -0.00004 2.28192 R14 2.60101 0.00004 0.00009 0.00001 0.00010 2.60111 R15 2.27929 -0.00001 0.00002 0.00002 0.00004 2.27933 R16 2.60394 0.00004 -0.00020 0.00002 -0.00018 2.60376 R17 2.74645 -0.00001 0.00007 -0.00003 0.00004 2.74649 R18 2.74493 0.00001 0.00012 -0.00003 0.00009 2.74502 R19 2.07005 0.00001 0.00002 -0.00003 -0.00001 2.07004 R20 2.06967 -0.00001 -0.00005 -0.00001 -0.00007 2.06960 R21 2.06705 0.00000 -0.00005 0.00004 -0.00001 2.06703 R22 2.06855 -0.00001 0.00007 0.00005 0.00013 2.06867 R23 2.06736 0.00000 -0.00008 0.00000 -0.00008 2.06728 R24 2.07047 -0.00001 0.00007 -0.00004 0.00003 2.07050 A1 1.56521 0.00000 0.00002 0.00000 0.00002 1.56523 A2 1.97861 0.00001 -0.00029 0.00004 -0.00025 1.97836 A3 2.02692 -0.00002 0.00048 -0.00001 0.00047 2.02739 A4 1.94656 0.00000 -0.00007 -0.00004 -0.00011 1.94645 A5 2.06420 0.00001 -0.00021 0.00004 -0.00017 2.06403 A6 1.87254 0.00000 0.00004 -0.00002 0.00002 1.87256 A7 1.57587 -0.00001 0.00000 0.00000 0.00001 1.57587 A8 1.99522 0.00000 0.00017 -0.00002 0.00015 1.99537 A9 1.99128 0.00001 -0.00014 0.00000 -0.00014 1.99114 A10 2.01233 0.00000 0.00018 -0.00002 0.00016 2.01249 A11 1.99047 0.00001 -0.00008 0.00000 -0.00008 1.99038 A12 1.88789 0.00000 -0.00011 0.00003 -0.00008 1.88782 A13 1.57509 0.00000 0.00000 0.00001 0.00000 1.57509 A14 2.01272 0.00000 -0.00005 -0.00005 -0.00010 2.01262 A15 1.99853 -0.00001 0.00022 -0.00006 0.00016 1.99869 A16 1.99635 0.00000 -0.00019 0.00003 -0.00016 1.99619 A17 1.98858 0.00000 0.00009 0.00003 0.00012 1.98870 A18 1.88290 0.00000 -0.00006 0.00004 -0.00002 1.88288 A19 1.56682 0.00000 -0.00005 0.00000 -0.00005 1.56677 A20 1.95173 0.00000 0.00031 -0.00007 0.00024 1.95197 A21 2.06229 -0.00001 -0.00009 -0.00004 -0.00013 2.06216 A22 1.99047 0.00000 0.00016 0.00004 0.00020 1.99068 A23 1.98599 0.00001 -0.00032 0.00004 -0.00027 1.98571 A24 1.89316 0.00000 -0.00001 0.00003 0.00002 1.89317 A25 2.22202 0.00003 0.00036 -0.00009 0.00027 2.22230 A26 1.93432 0.00000 -0.00020 0.00006 -0.00014 1.93417 A27 2.12642 -0.00003 -0.00016 0.00002 -0.00013 2.12629 A28 2.25834 0.00004 -0.00017 0.00001 -0.00016 2.25818 A29 1.89281 -0.00003 0.00008 -0.00002 0.00006 1.89287 A30 2.13088 -0.00001 0.00010 0.00002 0.00012 2.13100 A31 2.03726 0.00001 -0.00006 -0.00011 -0.00017 2.03709 A32 2.04063 -0.00001 0.00029 0.00004 0.00034 2.04097 A33 1.79005 0.00000 -0.00014 -0.00010 -0.00024 1.78981 A34 1.92710 0.00000 -0.00034 -0.00010 -0.00044 1.92666 A35 1.89580 0.00001 0.00034 0.00025 0.00059 1.89639 A36 1.95512 0.00002 0.00012 -0.00004 0.00008 1.95519 A37 1.95651 -0.00001 0.00007 0.00000 0.00007 1.95658 A38 1.93362 -0.00002 -0.00005 -0.00002 -0.00006 1.93355 A39 1.92075 0.00000 0.00111 0.00030 0.00140 1.92215 A40 1.90326 -0.00001 -0.00134 -0.00036 -0.00169 1.90157 A41 1.78870 0.00000 0.00020 0.00007 0.00028 1.78897 A42 1.93416 -0.00001 0.00000 0.00004 0.00004 1.93421 A43 1.95501 0.00001 0.00014 -0.00002 0.00012 1.95513 A44 1.95626 0.00000 -0.00012 -0.00004 -0.00015 1.95611 D1 -0.01432 0.00000 -0.00082 0.00015 -0.00066 -0.01498 D2 -2.07580 0.00000 -0.00107 0.00018 -0.00089 -2.07668 D3 2.02169 0.00000 -0.00094 0.00015 -0.00079 2.02090 D4 1.96512 0.00000 -0.00094 0.00011 -0.00083 1.96429 D5 -0.09636 0.00000 -0.00119 0.00014 -0.00105 -0.09741 D6 -2.28206 0.00000 -0.00106 0.00011 -0.00095 -2.28301 D7 -2.13763 -0.00001 -0.00073 0.00011 -0.00062 -2.13824 D8 2.08408 0.00000 -0.00098 0.00014 -0.00084 2.08324 D9 -0.10162 -0.00001 -0.00085 0.00011 -0.00074 -0.10236 D10 0.01425 0.00000 0.00081 -0.00015 0.00066 0.01491 D11 2.03768 0.00000 0.00103 -0.00012 0.00091 2.03859 D12 -2.02937 0.00000 0.00123 -0.00019 0.00105 -2.02832 D13 -1.99458 0.00000 0.00113 -0.00019 0.00095 -1.99363 D14 0.02885 0.00000 0.00135 -0.00016 0.00119 0.03005 D15 2.24499 -0.00001 0.00155 -0.00022 0.00133 2.24632 D16 2.10532 -0.00001 0.00133 -0.00015 0.00118 2.10650 D17 -2.15443 -0.00001 0.00154 -0.00012 0.00142 -2.15301 D18 0.06171 -0.00002 0.00175 -0.00019 0.00156 0.06327 D19 -2.45181 0.00000 -0.00348 0.00030 -0.00318 -2.45499 D20 0.65869 0.00000 -0.00346 0.00023 -0.00323 0.65546 D21 2.00089 0.00001 -0.00370 0.00028 -0.00342 1.99747 D22 -1.17180 0.00001 -0.00368 0.00021 -0.00347 -1.17527 D23 -0.21815 0.00000 -0.00347 0.00033 -0.00314 -0.22128 D24 2.89235 0.00000 -0.00345 0.00026 -0.00319 2.88916 D25 0.01438 0.00000 0.00082 -0.00015 0.00067 0.01505 D26 -2.03298 0.00000 0.00105 -0.00018 0.00087 -2.03211 D27 2.04956 0.00000 0.00097 -0.00013 0.00084 2.05040 D28 2.06078 0.00000 0.00106 -0.00018 0.00088 2.06167 D29 0.01342 0.00000 0.00129 -0.00020 0.00109 0.01451 D30 -2.18722 0.00000 0.00121 -0.00016 0.00106 -2.18616 D31 -2.02235 0.00000 0.00099 -0.00015 0.00084 -2.02150 D32 2.21348 0.00000 0.00122 -0.00017 0.00105 2.21452 D33 0.01283 0.00000 0.00114 -0.00013 0.00102 0.01385 D34 -0.01432 0.00000 -0.00082 0.00015 -0.00066 -0.01499 D35 -2.00247 0.00000 -0.00117 0.00022 -0.00095 -2.00342 D36 2.09633 -0.00001 -0.00102 0.00011 -0.00091 2.09542 D37 2.04747 0.00000 -0.00092 0.00011 -0.00081 2.04666 D38 0.05932 0.00000 -0.00127 0.00018 -0.00109 0.05823 D39 -2.12506 0.00000 -0.00112 0.00006 -0.00106 -2.12612 D40 -2.05834 0.00000 -0.00108 0.00021 -0.00087 -2.05921 D41 2.23670 0.00000 -0.00143 0.00028 -0.00116 2.23555 D42 0.05232 0.00000 -0.00129 0.00016 -0.00112 0.05120 D43 1.97322 0.00000 -0.00174 0.00015 -0.00159 1.97163 D44 -1.21999 0.00001 -0.00134 0.00023 -0.00111 -1.22110 D45 0.16928 0.00000 -0.00143 0.00016 -0.00127 0.16801 D46 -3.02393 0.00000 -0.00103 0.00024 -0.00079 -3.02472 D47 -2.06609 -0.00001 -0.00139 0.00005 -0.00134 -2.06743 D48 1.02389 0.00000 -0.00099 0.00013 -0.00086 1.02303 D49 -3.13504 0.00000 -0.00029 -0.00004 -0.00033 -3.13537 D50 -0.02256 0.00000 -0.00026 -0.00011 -0.00037 -0.02293 D51 -3.13103 0.00000 0.00097 0.00014 0.00111 -3.12992 D52 -0.03652 0.00001 0.00132 0.00022 0.00154 -0.03498 D53 -2.88041 -0.00002 -0.00531 -0.00260 -0.00791 -2.88831 D54 -0.79430 0.00001 -0.00541 -0.00274 -0.00816 -0.80245 D55 1.32925 -0.00001 -0.00547 -0.00266 -0.00813 1.32112 D56 -0.90853 0.00002 0.02057 0.00526 0.02583 -0.88270 D57 1.21650 0.00000 0.02041 0.00527 0.02568 1.24218 D58 -2.99083 0.00000 0.01979 0.00510 0.02489 -2.96594 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.046704 0.001800 NO RMS Displacement 0.008578 0.001200 NO Predicted change in Energy=-1.815553D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179846 -0.512417 0.093482 2 6 0 1.720699 -0.437466 -0.072370 3 6 0 1.659199 1.103749 -0.020540 4 6 0 0.121054 1.042669 0.168912 5 1 0 -0.343494 -0.897836 -0.811432 6 1 0 2.094471 -0.859784 -1.011200 7 1 0 2.284040 -0.891641 0.756291 8 1 0 1.982202 1.616257 -0.932940 9 1 0 2.196701 1.554338 0.828823 10 1 0 -0.457250 1.476182 -0.675975 11 6 0 -0.323979 -1.303921 1.273677 12 6 0 -0.359102 1.675149 1.450781 13 8 0 -1.280850 -2.039743 1.307133 14 8 0 0.249889 2.342526 2.249896 15 8 0 0.489621 -1.120905 2.368745 16 8 0 -1.708509 1.428462 1.580082 17 6 0 0.124443 -1.835082 3.580730 18 1 0 0.730013 -1.334120 4.343795 19 1 0 -0.948434 -1.732687 3.775371 20 1 0 0.398861 -2.887353 3.462919 21 6 0 -2.367569 1.973366 2.754294 22 1 0 -1.811700 1.703094 3.657797 23 1 0 -2.436573 3.060221 2.650720 24 1 0 -3.351639 1.492962 2.718278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551565 0.000000 3 C 2.193965 1.543313 0.000000 4 C 1.558024 2.192688 1.550972 0.000000 5 H 1.114137 2.240323 2.939835 2.223159 0.000000 6 H 2.237583 1.095199 2.241948 2.984354 2.446432 7 H 2.238473 1.100140 2.230578 2.960588 3.059695 8 H 2.972084 2.242041 1.095203 2.237622 3.426994 9 H 2.979918 2.237412 1.101524 2.237319 3.893094 10 H 2.225417 2.961393 2.246699 1.111846 2.380598 11 C 1.507706 2.596785 3.377109 2.631547 2.124374 12 C 2.630242 3.332972 2.562190 1.507902 3.426091 13 O 2.437069 3.671459 4.504236 3.572414 2.582810 14 O 3.578509 3.909547 2.945437 2.456974 4.497085 15 O 2.375508 2.818099 3.467806 3.107436 3.295052 16 O 3.089154 4.239311 3.742845 2.342550 3.604756 17 C 3.730068 4.224512 4.895033 4.463403 4.515361 18 H 4.363833 4.613887 5.084684 4.842479 5.283855 19 H 4.039601 4.858701 5.408702 4.674714 4.701244 20 H 4.128122 4.499718 5.445349 5.135438 4.772771 21 C 4.443913 5.524136 4.966970 3.707242 5.005505 22 H 4.645330 5.565428 5.092791 4.042774 5.375358 23 H 5.113595 6.077166 5.266759 4.095283 5.659831 24 H 4.835543 6.102694 5.723732 4.331469 5.217633 6 7 8 9 10 6 H 0.000000 7 H 1.777914 0.000000 8 H 2.479820 3.038777 0.000000 9 H 3.037124 2.448613 1.775852 0.000000 10 H 3.475686 3.895207 2.456944 3.051881 0.000000 11 C 3.356609 2.690618 4.326092 3.836843 3.398216 12 C 4.302006 3.749257 3.341750 2.633164 2.138296 13 O 4.261428 3.785499 5.388114 5.023899 4.119801 14 O 4.928694 4.102251 3.695784 2.535896 3.132302 15 O 3.750701 2.423326 4.541033 3.527380 4.112388 16 O 5.139404 4.690625 4.468993 3.978806 2.580256 17 C 5.090977 3.678504 5.977979 4.832744 5.424239 18 H 5.546415 3.934586 6.173867 4.780104 5.874136 19 H 5.738684 4.502343 6.478599 5.420199 5.509317 20 H 5.196525 3.855204 6.489457 5.468026 6.074849 21 C 6.489645 5.817023 5.713469 4.971477 3.957683 22 H 6.605003 5.650352 5.956182 4.908412 4.546164 23 H 7.021856 6.441293 5.869686 5.201367 4.182559 24 H 7.007463 6.426243 6.465017 5.861559 4.460798 11 12 13 14 15 11 C 0.000000 12 C 2.984536 0.000000 13 O 1.207541 3.830232 0.000000 14 O 3.818232 1.206170 4.736691 0.000000 15 O 1.376449 3.062826 2.259612 3.473751 0.000000 16 O 3.078428 1.377852 3.505115 2.262628 3.457316 17 C 2.409504 4.134274 2.680668 4.386258 1.453380 18 H 3.246142 4.314093 3.709823 4.258245 2.001018 19 H 2.613859 4.167059 2.509378 4.513359 2.102588 20 H 2.796879 5.043771 2.861343 5.370777 2.079854 21 C 4.136314 2.412887 4.402303 2.691056 4.229267 22 H 4.115760 2.642299 4.451544 2.577054 3.864286 23 H 5.040340 2.770228 5.399124 2.809416 5.111157 24 H 4.367625 3.254999 4.331223 3.729898 4.659372 16 17 18 19 20 16 O 0.000000 17 C 4.244176 0.000000 18 H 4.606121 1.095420 0.000000 19 H 3.922992 1.095188 1.816356 0.000000 20 H 5.158715 1.093827 1.816078 1.801689 0.000000 21 C 1.452602 4.625733 4.802186 4.097728 5.637542 22 H 2.098326 4.034016 4.019399 3.544523 5.098702 23 H 2.083022 5.602474 5.674856 5.143089 6.638748 24 H 1.999881 4.889054 5.224421 4.159044 5.814456 21 22 23 24 21 C 0.000000 22 H 1.094694 0.000000 23 H 1.093957 1.801794 0.000000 24 H 1.095664 1.816112 1.816098 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.026726 -0.824177 0.852291 2 6 0 1.699349 -1.817655 -0.131545 3 6 0 0.324898 -2.441137 -0.453986 4 6 0 -0.363193 -1.438724 0.508932 5 1 0 1.301052 -1.003298 1.917168 6 1 0 2.422673 -2.494722 0.335191 7 1 0 2.186270 -1.336338 -0.992678 8 1 0 0.209381 -3.492548 -0.169977 9 1 0 0.011576 -2.338311 -1.504991 10 1 0 -0.835826 -1.914012 1.396018 11 6 0 1.248263 0.640740 0.572802 12 6 0 -1.385422 -0.555913 -0.161487 13 8 0 1.441878 1.518847 1.378778 14 8 0 -1.844006 -0.625230 -1.274924 15 8 0 1.244409 0.886458 -0.781531 16 8 0 -1.814364 0.384363 0.749756 17 6 0 1.456014 2.263190 -1.196437 18 1 0 1.147279 2.245198 -2.247296 19 1 0 0.837964 2.941240 -0.598357 20 1 0 2.517078 2.503579 -1.083239 21 6 0 -2.821133 1.328433 0.296765 22 1 0 -2.511900 1.783895 -0.649430 23 1 0 -3.774305 0.803860 0.182632 24 1 0 -2.847585 2.057408 1.114307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0529879 0.9034521 0.6469205 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.3900040439 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000171 0.000334 0.000754 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.269819024873 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9935 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 -0.000099189 0.000028206 -0.000064365 2 6 0.000046364 -0.000026143 0.000085441 3 6 -0.000035589 0.000004908 -0.000081262 4 6 0.000035236 0.000001659 0.000083277 5 1 -0.000006448 0.000005055 0.000028578 6 1 -0.000003070 0.000002938 -0.000016406 7 1 -0.000003864 0.000007828 -0.000021236 8 1 0.000006484 -0.000002819 0.000015898 9 1 0.000007509 -0.000005164 0.000024764 10 1 -0.000007284 0.000000684 -0.000037478 11 6 0.000073203 0.000002548 -0.000031757 12 6 0.000109563 0.000023324 -0.000028114 13 8 -0.000021100 -0.000020301 0.000007580 14 8 -0.000032141 -0.000011425 0.000011268 15 8 -0.000021827 0.000000824 0.000049441 16 8 -0.000066976 -0.000007150 -0.000002801 17 6 0.000004232 0.000041117 -0.000017840 18 1 0.000015973 -0.000005868 0.000003954 19 1 0.000006010 -0.000016411 -0.000009653 20 1 -0.000012181 -0.000011975 0.000005292 21 6 -0.000017789 -0.000033338 0.000004378 22 1 0.000005808 0.000012882 -0.000006664 23 1 0.000003904 -0.000000422 -0.000002276 24 1 0.000013175 0.000009044 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109563 RMS 0.000033237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000063308 RMS 0.000013985 Search for a local minimum. Step number 27 out of a maximum of 136 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 19 20 21 22 23 24 25 26 27 DE= -5.42D-07 DEPred=-1.82D-07 R= 2.99D+00 Trust test= 2.99D+00 RLast= 4.75D-02 DXMaxT set to 1.05D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 1 -1 1 0 -1 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00023 0.00160 0.00189 0.00322 Eigenvalues --- 0.01281 0.01963 0.02307 0.02354 0.03148 Eigenvalues --- 0.03510 0.03740 0.04219 0.04440 0.04741 Eigenvalues --- 0.04971 0.05067 0.05665 0.05942 0.06184 Eigenvalues --- 0.06285 0.06446 0.08265 0.09082 0.10384 Eigenvalues --- 0.10885 0.10952 0.11063 0.12241 0.15433 Eigenvalues --- 0.15662 0.15818 0.16050 0.16219 0.16616 Eigenvalues --- 0.18831 0.19705 0.22113 0.24920 0.25211 Eigenvalues --- 0.25536 0.25881 0.26406 0.27390 0.28660 Eigenvalues --- 0.30120 0.31585 0.31983 0.32427 0.32609 Eigenvalues --- 0.32612 0.32895 0.33744 0.35623 0.36703 Eigenvalues --- 0.37201 0.37247 0.37279 0.37444 0.37824 Eigenvalues --- 0.41372 0.41820 0.50611 0.53455 0.79301 Eigenvalues --- 0.89734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.48379011D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.00847 -5.28147 2.38757 0.88591 -0.00048 Iteration 1 RMS(Cart)= 0.01113494 RMS(Int)= 0.00015618 Iteration 2 RMS(Cart)= 0.00016056 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93203 0.00002 0.00011 -0.00002 0.00009 2.93212 R2 2.94424 -0.00001 -0.00001 0.00008 0.00006 2.94430 R3 2.10541 -0.00002 -0.00002 -0.00002 -0.00003 2.10538 R4 2.84915 0.00000 -0.00014 0.00007 -0.00006 2.84909 R5 2.91644 0.00000 -0.00004 0.00005 0.00000 2.91644 R6 2.06963 0.00001 -0.00007 0.00005 -0.00002 2.06961 R7 2.07896 -0.00002 0.00008 -0.00006 0.00002 2.07898 R8 2.93091 -0.00001 -0.00003 -0.00004 -0.00007 2.93084 R9 2.06963 -0.00001 0.00002 -0.00002 0.00000 2.06963 R10 2.08158 0.00002 -0.00001 0.00003 0.00002 2.08160 R11 2.10108 0.00003 0.00003 0.00002 0.00005 2.10113 R12 2.84952 -0.00003 -0.00001 -0.00003 -0.00004 2.84948 R13 2.28192 0.00003 -0.00004 0.00001 -0.00003 2.28189 R14 2.60111 0.00002 0.00029 -0.00010 0.00019 2.60130 R15 2.27933 -0.00002 0.00002 -0.00002 0.00000 2.27933 R16 2.60376 0.00006 0.00001 0.00000 0.00001 2.60377 R17 2.74649 -0.00002 -0.00005 -0.00003 -0.00008 2.74641 R18 2.74502 -0.00001 0.00014 -0.00006 0.00008 2.74510 R19 2.07004 0.00001 0.00000 0.00001 0.00000 2.07005 R20 2.06960 -0.00001 -0.00015 0.00001 -0.00014 2.06946 R21 2.06703 0.00001 0.00006 0.00001 0.00007 2.06710 R22 2.06867 -0.00001 0.00009 0.00008 0.00017 2.06884 R23 2.06728 0.00000 -0.00007 0.00001 -0.00006 2.06722 R24 2.07050 -0.00002 -0.00004 -0.00001 -0.00004 2.07046 A1 1.56523 0.00000 -0.00003 -0.00002 -0.00005 1.56518 A2 1.97836 0.00001 0.00001 0.00006 0.00007 1.97843 A3 2.02739 -0.00002 -0.00015 -0.00006 -0.00022 2.02717 A4 1.94645 0.00000 -0.00003 0.00004 0.00001 1.94646 A5 2.06403 0.00001 0.00011 0.00000 0.00011 2.06414 A6 1.87256 0.00000 0.00007 -0.00001 0.00006 1.87262 A7 1.57587 -0.00001 -0.00002 0.00002 0.00000 1.57587 A8 1.99537 0.00000 0.00010 -0.00011 -0.00001 1.99536 A9 1.99114 0.00001 -0.00005 0.00005 0.00001 1.99114 A10 2.01249 -0.00001 0.00010 -0.00009 0.00001 2.01250 A11 1.99038 0.00001 -0.00004 0.00007 0.00003 1.99042 A12 1.88782 0.00000 -0.00008 0.00004 -0.00003 1.88778 A13 1.57509 0.00001 0.00003 0.00000 0.00002 1.57511 A14 2.01262 0.00001 -0.00005 0.00007 0.00002 2.01264 A15 1.99869 -0.00001 0.00001 -0.00006 -0.00005 1.99864 A16 1.99619 0.00000 -0.00002 0.00006 0.00003 1.99622 A17 1.98870 0.00000 0.00007 -0.00010 -0.00003 1.98868 A18 1.88288 0.00000 -0.00003 0.00003 0.00000 1.88288 A19 1.56677 0.00000 0.00002 0.00001 0.00003 1.56680 A20 1.95197 -0.00001 0.00007 -0.00012 -0.00004 1.95192 A21 2.06216 -0.00001 -0.00019 0.00012 -0.00007 2.06209 A22 1.99068 -0.00001 0.00001 -0.00008 -0.00007 1.99060 A23 1.98571 0.00001 0.00013 0.00003 0.00016 1.98587 A24 1.89317 0.00000 -0.00003 0.00002 0.00000 1.89317 A25 2.22230 0.00000 0.00049 -0.00019 0.00030 2.22259 A26 1.93417 0.00002 -0.00008 0.00008 0.00001 1.93418 A27 2.12629 -0.00002 -0.00041 0.00011 -0.00031 2.12598 A28 2.25818 0.00006 0.00011 0.00001 0.00012 2.25831 A29 1.89287 -0.00004 -0.00009 -0.00004 -0.00013 1.89274 A30 2.13100 -0.00001 0.00001 0.00003 0.00003 2.13104 A31 2.03709 0.00001 -0.00027 -0.00008 -0.00035 2.03675 A32 2.04097 -0.00001 0.00030 0.00007 0.00037 2.04134 A33 1.78981 0.00000 -0.00039 0.00000 -0.00039 1.78942 A34 1.92666 0.00000 -0.00083 0.00000 -0.00083 1.92583 A35 1.89639 0.00001 0.00124 0.00001 0.00126 1.89764 A36 1.95519 0.00001 0.00044 -0.00013 0.00031 1.95550 A37 1.95658 -0.00001 0.00002 0.00004 0.00005 1.95663 A38 1.93355 -0.00002 -0.00044 0.00007 -0.00037 1.93318 A39 1.92215 0.00000 0.00136 0.00032 0.00168 1.92383 A40 1.90157 -0.00001 -0.00177 -0.00040 -0.00217 1.89940 A41 1.78897 0.00001 0.00032 0.00015 0.00047 1.78944 A42 1.93421 -0.00001 -0.00014 0.00009 -0.00005 1.93416 A43 1.95513 0.00001 0.00038 -0.00012 0.00026 1.95539 A44 1.95611 0.00000 -0.00015 -0.00004 -0.00019 1.95591 D1 -0.01498 -0.00001 0.00008 0.00013 0.00021 -0.01477 D2 -2.07668 0.00000 -0.00004 0.00025 0.00021 -2.07648 D3 2.02090 0.00000 0.00002 0.00023 0.00026 2.02116 D4 1.96429 -0.00001 0.00003 0.00018 0.00022 1.96451 D5 -0.09741 0.00001 -0.00009 0.00030 0.00021 -0.09720 D6 -2.28301 0.00000 -0.00002 0.00028 0.00026 -2.28275 D7 -2.13824 -0.00002 0.00002 0.00016 0.00018 -2.13806 D8 2.08324 0.00000 -0.00010 0.00028 0.00017 2.08341 D9 -0.10236 -0.00001 -0.00004 0.00026 0.00022 -0.10214 D10 0.01491 0.00001 -0.00008 -0.00013 -0.00021 0.01469 D11 2.03859 0.00000 -0.00005 -0.00024 -0.00029 2.03830 D12 -2.02832 0.00000 -0.00019 -0.00021 -0.00040 -2.02872 D13 -1.99363 0.00000 -0.00008 -0.00019 -0.00027 -1.99390 D14 0.03005 -0.00001 -0.00004 -0.00030 -0.00034 0.02970 D15 2.24632 -0.00002 -0.00019 -0.00027 -0.00045 2.24587 D16 2.10650 -0.00002 -0.00025 -0.00022 -0.00047 2.10603 D17 -2.15301 -0.00002 -0.00022 -0.00032 -0.00054 -2.15354 D18 0.06327 -0.00003 -0.00036 -0.00029 -0.00065 0.06262 D19 -2.45499 0.00000 -0.00043 0.00061 0.00018 -2.45481 D20 0.65546 0.00001 -0.00068 0.00066 -0.00002 0.65544 D21 1.99747 0.00001 -0.00036 0.00068 0.00032 1.99780 D22 -1.17527 0.00002 -0.00060 0.00073 0.00013 -1.17514 D23 -0.22128 0.00000 -0.00047 0.00063 0.00016 -0.22112 D24 2.88916 0.00000 -0.00071 0.00068 -0.00004 2.88913 D25 0.01505 0.00001 -0.00008 -0.00013 -0.00022 0.01483 D26 -2.03211 0.00000 -0.00006 -0.00021 -0.00027 -2.03238 D27 2.05040 0.00000 0.00001 -0.00026 -0.00025 2.05016 D28 2.06167 0.00000 0.00005 -0.00027 -0.00022 2.06144 D29 0.01451 -0.00001 0.00007 -0.00035 -0.00028 0.01423 D30 -2.18616 -0.00001 0.00014 -0.00040 -0.00025 -2.18642 D31 -2.02150 0.00000 -0.00001 -0.00022 -0.00023 -2.02174 D32 2.21452 -0.00001 0.00001 -0.00030 -0.00029 2.21423 D33 0.01385 0.00000 0.00008 -0.00034 -0.00026 0.01359 D34 -0.01499 -0.00001 0.00008 0.00013 0.00021 -0.01477 D35 -2.00342 0.00000 -0.00001 0.00027 0.00026 -2.00316 D36 2.09542 -0.00002 -0.00009 0.00029 0.00019 2.09561 D37 2.04666 0.00000 0.00003 0.00023 0.00026 2.04692 D38 0.05823 0.00001 -0.00006 0.00037 0.00030 0.05853 D39 -2.12612 0.00000 -0.00014 0.00038 0.00024 -2.12588 D40 -2.05921 0.00001 0.00004 0.00023 0.00026 -2.05895 D41 2.23555 0.00001 -0.00006 0.00037 0.00031 2.23585 D42 0.05120 0.00000 -0.00014 0.00038 0.00024 0.05144 D43 1.97163 0.00000 -0.00016 0.00005 -0.00010 1.97153 D44 -1.22110 0.00001 0.00042 0.00013 0.00055 -1.22055 D45 0.16801 0.00000 -0.00016 -0.00005 -0.00021 0.16780 D46 -3.02472 0.00000 0.00042 0.00002 0.00044 -3.02428 D47 -2.06743 -0.00001 -0.00025 0.00002 -0.00023 -2.06766 D48 1.02303 0.00000 0.00033 0.00009 0.00042 1.02345 D49 -3.13537 0.00000 -0.00041 -0.00010 -0.00052 -3.13589 D50 -0.02293 0.00001 -0.00062 -0.00006 -0.00069 -0.02362 D51 -3.12992 -0.00001 0.00122 -0.00001 0.00121 -3.12871 D52 -0.03498 0.00000 0.00175 0.00006 0.00181 -0.03317 D53 -2.88831 -0.00001 -0.01605 -0.00040 -0.01645 -2.90476 D54 -0.80245 0.00001 -0.01614 -0.00055 -0.01669 -0.81914 D55 1.32112 -0.00001 -0.01641 -0.00045 -0.01686 1.30426 D56 -0.88270 0.00002 0.02622 0.00599 0.03221 -0.85049 D57 1.24218 0.00000 0.02577 0.00605 0.03182 1.27399 D58 -2.96594 0.00000 0.02498 0.00590 0.03088 -2.93506 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.056688 0.001800 NO RMS Displacement 0.011141 0.001200 NO Predicted change in Energy=-2.432664D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180096 -0.511678 0.093367 2 6 0 1.721082 -0.437480 -0.072037 3 6 0 1.660467 1.103728 -0.018888 4 6 0 0.122233 1.043428 0.169789 5 1 0 -0.343281 -0.896202 -0.811884 6 1 0 2.094832 -0.859208 -1.011129 7 1 0 2.283960 -0.892737 0.756355 8 1 0 1.984246 1.616864 -0.930660 9 1 0 2.197831 1.553212 0.831160 10 1 0 -0.455360 1.477822 -0.675164 11 6 0 -0.324164 -1.303756 1.272947 12 6 0 -0.358372 1.675259 1.451785 13 8 0 -1.281185 -2.039372 1.306115 14 8 0 0.250398 2.341618 2.251915 15 8 0 0.489493 -1.121865 2.368285 16 8 0 -1.707874 1.428597 1.580222 17 6 0 0.123134 -1.836382 3.579664 18 1 0 0.741975 -1.347748 4.340074 19 1 0 -0.946568 -1.718491 3.782417 20 1 0 0.380293 -2.892363 3.455922 21 6 0 -2.368323 1.973999 2.753476 22 1 0 -1.796981 1.733092 3.655739 23 1 0 -2.465605 3.056846 2.632444 24 1 0 -3.340389 1.468835 2.735357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551612 0.000000 3 C 2.194001 1.543315 0.000000 4 C 1.558058 2.192689 1.550935 0.000000 5 H 1.114119 2.240400 2.939995 2.223185 0.000000 6 H 2.237611 1.095189 2.241949 2.984249 2.446521 7 H 2.238527 1.100148 2.230610 2.960719 3.059703 8 H 2.972252 2.242056 1.095203 2.237613 3.427388 9 H 2.979827 2.237389 1.101535 2.237275 3.893132 10 H 2.225434 2.961256 2.246635 1.111871 2.380598 11 C 1.507671 2.596622 3.376918 2.631635 2.124379 12 C 2.630198 3.333141 2.562272 1.507881 3.425907 13 O 2.437200 3.671371 4.504223 3.572740 2.583103 14 O 3.578488 3.909866 2.945712 2.457026 4.496977 15 O 2.375564 2.817865 3.467426 3.107533 3.295135 16 O 3.088662 4.239096 3.742781 2.342428 3.604022 17 C 3.729927 4.224369 4.894612 4.463245 4.515217 18 H 4.364544 4.610203 5.084675 4.846967 5.284350 19 H 4.041640 4.859441 5.404764 4.671361 4.706136 20 H 4.124866 4.502296 5.448110 5.133782 4.766801 21 C 4.444008 5.524670 4.967345 3.707326 5.005062 22 H 4.651701 5.566369 5.084578 4.038671 5.383873 23 H 5.116738 6.087107 5.279081 4.100662 5.656345 24 H 4.826630 6.093765 5.720815 4.330457 5.211427 6 7 8 9 10 6 H 0.000000 7 H 1.777890 0.000000 8 H 2.479846 3.038741 0.000000 9 H 3.037172 2.448608 1.775861 0.000000 10 H 3.475351 3.895211 2.456886 3.051904 0.000000 11 C 3.356511 2.690374 4.326045 3.836392 3.398459 12 C 4.302056 3.749686 3.341753 2.633295 2.138293 13 O 4.261443 3.785137 5.388345 5.023524 4.120450 14 O 4.928964 4.102820 3.695983 2.536262 3.132416 15 O 3.750539 2.423000 4.540700 3.526643 4.112627 16 O 5.139039 4.690638 4.468973 3.978838 2.580306 17 C 5.090957 3.678411 5.977598 4.831976 5.424220 18 H 5.541144 3.927824 6.173557 4.779913 5.879632 19 H 5.741652 4.502803 6.475134 5.413059 5.507061 20 H 5.198837 3.861362 6.492141 5.473204 6.071466 21 C 6.489920 5.818110 5.713603 4.972134 3.957421 22 H 6.606503 5.652918 5.945271 4.895827 4.541126 23 H 7.029132 6.455794 5.879663 5.220457 4.180271 24 H 6.999826 6.413015 6.466322 5.857043 4.467115 11 12 13 14 15 11 C 0.000000 12 C 2.984575 0.000000 13 O 1.207527 3.830312 0.000000 14 O 3.818017 1.206169 4.736387 0.000000 15 O 1.376549 3.063128 2.259497 3.473676 0.000000 16 O 3.078120 1.377858 3.504855 2.262655 3.457502 17 C 2.409297 4.134168 2.679990 4.385750 1.453339 18 H 3.247438 4.323373 3.711661 4.267726 2.000681 19 H 2.618555 4.158769 2.519326 4.501072 2.101905 20 H 2.790217 5.042357 2.847767 5.372249 2.080755 21 C 4.136935 2.413203 4.402712 2.691543 4.230823 22 H 4.131505 2.632557 4.474178 2.555931 3.877664 23 H 5.044685 2.782655 5.397540 2.834259 5.124842 24 H 4.350117 3.253089 4.311679 3.726823 4.638369 16 17 18 19 20 16 O 0.000000 17 C 4.243872 0.000000 18 H 4.618077 1.095422 0.000000 19 H 3.915789 1.095112 1.816483 0.000000 20 H 5.152609 1.093864 1.816142 1.801426 0.000000 21 C 1.452646 4.626981 4.819259 4.088348 5.632921 22 H 2.099626 4.053859 4.050455 3.557059 5.116178 23 H 2.081471 5.616269 5.710080 5.141376 6.646077 24 H 2.000265 4.861410 5.212864 4.121378 5.777779 21 22 23 24 21 C 0.000000 22 H 1.094782 0.000000 23 H 1.093924 1.801809 0.000000 24 H 1.095642 1.816327 1.815933 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.026379 -0.823911 0.852730 2 6 0 1.699668 -1.817479 -0.130635 3 6 0 0.325428 -2.440990 -0.453931 4 6 0 -0.363272 -1.438773 0.508697 5 1 0 1.300137 -1.002761 1.917780 6 1 0 2.422689 -2.494496 0.336620 7 1 0 2.187188 -1.336216 -0.991469 8 1 0 0.209803 -3.492458 -0.170179 9 1 0 0.012723 -2.337992 -1.505114 10 1 0 -0.836147 -1.914265 1.395575 11 6 0 1.248066 0.640883 0.572897 12 6 0 -1.385392 -0.556032 -0.161933 13 8 0 1.441448 1.519447 1.378410 14 8 0 -1.843520 -0.625012 -1.275578 15 8 0 1.244958 0.886191 -0.781614 16 8 0 -1.814269 0.384330 0.749263 17 6 0 1.456164 2.262999 -1.196325 18 1 0 1.164589 2.240539 -2.251990 19 1 0 0.824484 2.938428 -0.609769 20 1 0 2.513704 2.510584 -1.066521 21 6 0 -2.822122 1.327738 0.297162 22 1 0 -2.531209 1.759927 -0.665713 23 1 0 -3.781215 0.807890 0.216118 24 1 0 -2.825197 2.074562 1.098832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0530694 0.9033373 0.6469015 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.3874059308 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000171 0.000051 -0.000058 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.269819763900 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9935 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 -0.000069269 0.000032975 -0.000076209 2 6 0.000031067 -0.000024113 0.000084785 3 6 -0.000020987 0.000003980 -0.000070793 4 6 0.000016506 -0.000017622 0.000074490 5 1 -0.000006743 0.000004578 0.000024746 6 1 -0.000003119 0.000003029 -0.000021440 7 1 -0.000007250 0.000012169 -0.000023138 8 1 0.000005851 -0.000003366 0.000015715 9 1 0.000007231 -0.000005195 0.000021028 10 1 -0.000005229 -0.000003521 -0.000029857 11 6 0.000087860 0.000016683 0.000041221 12 6 0.000079347 0.000009970 -0.000022002 13 8 -0.000031941 -0.000019986 -0.000022200 14 8 -0.000016296 0.000000005 0.000008616 15 8 -0.000027775 0.000001503 0.000002771 16 8 -0.000055288 0.000004945 0.000014453 17 6 0.000008015 0.000008478 -0.000010045 18 1 0.000000641 -0.000001117 0.000008222 19 1 0.000004358 0.000001064 0.000000402 20 1 -0.000002023 -0.000004348 -0.000000660 21 6 -0.000003071 -0.000024107 -0.000028776 22 1 0.000001547 -0.000004815 0.000003145 23 1 -0.000000627 0.000002176 -0.000005876 24 1 0.000007195 0.000006634 0.000011405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087860 RMS 0.000029020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000051397 RMS 0.000011869 Search for a local minimum. Step number 28 out of a maximum of 136 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 19 20 21 22 23 24 25 26 27 28 DE= -7.39D-07 DEPred=-2.43D-07 R= 3.04D+00 Trust test= 3.04D+00 RLast= 6.21D-02 DXMaxT set to 1.05D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 1 -1 1 0 ITU= -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00018 0.00155 0.00188 0.00279 Eigenvalues --- 0.01283 0.01967 0.02290 0.02354 0.03147 Eigenvalues --- 0.03509 0.03741 0.04211 0.04446 0.04576 Eigenvalues --- 0.04963 0.05038 0.05527 0.05901 0.06127 Eigenvalues --- 0.06210 0.06446 0.08265 0.08787 0.10301 Eigenvalues --- 0.10386 0.10894 0.10969 0.12165 0.15414 Eigenvalues --- 0.15627 0.15809 0.16045 0.16222 0.16586 Eigenvalues --- 0.18479 0.19378 0.22359 0.24133 0.25043 Eigenvalues --- 0.25465 0.25889 0.26363 0.27189 0.28634 Eigenvalues --- 0.30225 0.31346 0.31977 0.32413 0.32579 Eigenvalues --- 0.32612 0.32964 0.33356 0.34991 0.36723 Eigenvalues --- 0.37210 0.37250 0.37281 0.37293 0.37476 Eigenvalues --- 0.41064 0.42069 0.49903 0.52641 0.79179 Eigenvalues --- 0.89630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.45001635D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.24577 -2.47763 1.60387 -0.31494 -0.05707 Iteration 1 RMS(Cart)= 0.00554548 RMS(Int)= 0.00003177 Iteration 2 RMS(Cart)= 0.00003282 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93212 0.00001 0.00016 -0.00003 0.00013 2.93225 R2 2.94430 -0.00003 0.00006 -0.00012 -0.00006 2.94424 R3 2.10538 -0.00002 -0.00012 0.00000 -0.00013 2.10525 R4 2.84909 0.00000 0.00000 0.00000 0.00000 2.84909 R5 2.91644 0.00000 0.00004 -0.00004 0.00001 2.91645 R6 2.06961 0.00002 0.00006 0.00002 0.00008 2.06968 R7 2.07898 -0.00003 -0.00012 -0.00003 -0.00015 2.07883 R8 2.93084 0.00000 -0.00014 0.00005 -0.00009 2.93076 R9 2.06963 -0.00001 -0.00006 -0.00001 -0.00007 2.06956 R10 2.08160 0.00002 0.00010 0.00000 0.00009 2.08169 R11 2.10113 0.00002 0.00016 -0.00001 0.00015 2.10128 R12 2.84948 -0.00002 -0.00016 0.00000 -0.00015 2.84933 R13 2.28189 0.00004 0.00001 0.00002 0.00003 2.28192 R14 2.60130 -0.00001 0.00010 -0.00006 0.00005 2.60135 R15 2.27933 0.00000 -0.00005 0.00003 -0.00002 2.27931 R16 2.60377 0.00005 0.00020 0.00001 0.00021 2.60398 R17 2.74641 -0.00001 -0.00013 0.00005 -0.00008 2.74634 R18 2.74510 -0.00003 -0.00001 -0.00004 -0.00004 2.74506 R19 2.07005 0.00001 0.00001 -0.00001 0.00001 2.07005 R20 2.06946 0.00000 -0.00009 -0.00003 -0.00012 2.06934 R21 2.06710 0.00000 0.00009 0.00000 0.00009 2.06720 R22 2.06884 0.00000 0.00007 0.00003 0.00009 2.06893 R23 2.06722 0.00000 0.00001 0.00002 0.00003 2.06725 R24 2.07046 -0.00001 -0.00008 0.00001 -0.00007 2.07039 A1 1.56518 0.00000 -0.00008 0.00004 -0.00004 1.56513 A2 1.97843 0.00001 0.00035 0.00003 0.00037 1.97880 A3 2.02717 -0.00002 -0.00075 0.00001 -0.00074 2.02643 A4 1.94646 0.00000 0.00014 -0.00001 0.00013 1.94659 A5 2.06414 0.00000 0.00031 -0.00005 0.00026 2.06440 A6 1.87262 0.00000 0.00005 -0.00001 0.00004 1.87267 A7 1.57587 -0.00001 0.00000 -0.00001 -0.00001 1.57586 A8 1.99536 0.00000 -0.00018 0.00001 -0.00018 1.99518 A9 1.99114 0.00001 0.00016 0.00002 0.00019 1.99133 A10 2.01250 -0.00001 -0.00016 -0.00003 -0.00019 2.01231 A11 1.99042 0.00001 0.00014 -0.00003 0.00010 1.99052 A12 1.88778 0.00000 0.00004 0.00003 0.00008 1.88786 A13 1.57511 0.00000 0.00002 -0.00002 0.00001 1.57512 A14 2.01264 0.00001 0.00014 -0.00002 0.00011 2.01275 A15 1.99864 -0.00001 -0.00023 0.00000 -0.00023 1.99841 A16 1.99622 0.00001 0.00021 0.00001 0.00022 1.99644 A17 1.98868 0.00000 -0.00017 0.00004 -0.00013 1.98855 A18 1.88288 0.00000 0.00002 -0.00001 0.00002 1.88290 A19 1.56680 0.00000 0.00009 -0.00001 0.00008 1.56688 A20 1.95192 -0.00001 -0.00031 -0.00002 -0.00033 1.95160 A21 2.06209 -0.00001 0.00007 0.00002 0.00009 2.06218 A22 1.99060 0.00000 -0.00031 0.00003 -0.00028 1.99033 A23 1.98587 0.00001 0.00047 0.00000 0.00047 1.98634 A24 1.89317 0.00000 -0.00002 -0.00002 -0.00004 1.89313 A25 2.22259 -0.00004 0.00004 -0.00018 -0.00014 2.22246 A26 1.93418 0.00002 0.00016 0.00007 0.00023 1.93441 A27 2.12598 0.00002 -0.00021 0.00010 -0.00011 2.12588 A28 2.25831 0.00004 0.00031 -0.00007 0.00025 2.25855 A29 1.89274 -0.00004 -0.00022 0.00002 -0.00020 1.89254 A30 2.13104 0.00000 -0.00008 0.00004 -0.00004 2.13099 A31 2.03675 0.00001 -0.00023 -0.00002 -0.00025 2.03650 A32 2.04134 0.00000 0.00008 0.00010 0.00018 2.04152 A33 1.78942 0.00001 -0.00020 -0.00006 -0.00027 1.78916 A34 1.92583 0.00000 -0.00051 -0.00032 -0.00082 1.92501 A35 1.89764 0.00000 0.00084 0.00035 0.00119 1.89883 A36 1.95550 0.00000 0.00027 -0.00015 0.00012 1.95562 A37 1.95663 0.00000 -0.00001 0.00006 0.00005 1.95669 A38 1.93318 0.00000 -0.00036 0.00011 -0.00025 1.93294 A39 1.92383 0.00000 0.00050 -0.00006 0.00044 1.92427 A40 1.89940 -0.00001 -0.00077 0.00005 -0.00072 1.89869 A41 1.78944 0.00002 0.00026 0.00013 0.00039 1.78983 A42 1.93416 0.00000 -0.00009 0.00009 0.00000 1.93415 A43 1.95539 -0.00001 0.00017 -0.00016 0.00001 1.95540 A44 1.95591 0.00000 -0.00007 -0.00004 -0.00011 1.95581 D1 -0.01477 -0.00001 0.00095 0.00010 0.00105 -0.01372 D2 -2.07648 0.00000 0.00118 0.00013 0.00131 -2.07516 D3 2.02116 0.00000 0.00114 0.00006 0.00120 2.02235 D4 1.96451 0.00000 0.00113 0.00011 0.00124 1.96575 D5 -0.09720 0.00001 0.00136 0.00014 0.00150 -0.09570 D6 -2.28275 0.00000 0.00132 0.00007 0.00139 -2.28136 D7 -2.13806 -0.00001 0.00086 0.00013 0.00099 -2.13707 D8 2.08341 0.00000 0.00109 0.00016 0.00126 2.08467 D9 -0.10214 0.00000 0.00105 0.00009 0.00114 -0.10100 D10 0.01469 0.00001 -0.00094 -0.00010 -0.00104 0.01365 D11 2.03830 0.00000 -0.00130 -0.00007 -0.00137 2.03693 D12 -2.02872 0.00000 -0.00157 -0.00010 -0.00166 -2.03038 D13 -1.99390 0.00000 -0.00131 -0.00014 -0.00145 -1.99536 D14 0.02970 -0.00001 -0.00166 -0.00012 -0.00178 0.02792 D15 2.24587 -0.00001 -0.00193 -0.00014 -0.00208 2.24380 D16 2.10603 -0.00001 -0.00178 -0.00008 -0.00186 2.10417 D17 -2.15354 -0.00001 -0.00214 -0.00006 -0.00219 -2.15574 D18 0.06262 -0.00002 -0.00241 -0.00008 -0.00249 0.06014 D19 -2.45481 0.00000 0.00359 0.00051 0.00410 -2.45071 D20 0.65544 0.00000 0.00342 0.00037 0.00380 0.65923 D21 1.99780 0.00001 0.00401 0.00048 0.00450 2.00229 D22 -1.17514 0.00001 0.00385 0.00035 0.00419 -1.17095 D23 -0.22112 0.00000 0.00352 0.00054 0.00407 -0.21706 D24 2.88913 0.00000 0.00336 0.00041 0.00376 2.89289 D25 0.01483 0.00001 -0.00095 -0.00010 -0.00105 0.01378 D26 -2.03238 0.00000 -0.00124 -0.00009 -0.00133 -2.03371 D27 2.05016 0.00000 -0.00118 -0.00006 -0.00124 2.04891 D28 2.06144 0.00000 -0.00120 -0.00010 -0.00131 2.06014 D29 0.01423 -0.00001 -0.00149 -0.00010 -0.00158 0.01264 D30 -2.18642 -0.00001 -0.00143 -0.00007 -0.00150 -2.18792 D31 -2.02174 0.00000 -0.00116 -0.00011 -0.00128 -2.02301 D32 2.21423 -0.00001 -0.00145 -0.00011 -0.00155 2.21268 D33 0.01359 0.00000 -0.00140 -0.00007 -0.00147 0.01212 D34 -0.01477 -0.00001 0.00095 0.00010 0.00105 -0.01373 D35 -2.00316 0.00000 0.00131 0.00011 0.00142 -2.00173 D36 2.09561 -0.00001 0.00120 0.00011 0.00131 2.09693 D37 2.04692 0.00000 0.00116 0.00006 0.00123 2.04815 D38 0.05853 0.00001 0.00152 0.00008 0.00160 0.06014 D39 -2.12588 0.00000 0.00141 0.00008 0.00149 -2.12439 D40 -2.05895 0.00000 0.00123 0.00010 0.00133 -2.05762 D41 2.23585 0.00001 0.00159 0.00012 0.00171 2.23756 D42 0.05144 0.00000 0.00148 0.00012 0.00160 0.05304 D43 1.97153 0.00001 0.00155 0.00049 0.00204 1.97357 D44 -1.22055 0.00001 0.00181 0.00033 0.00213 -1.21841 D45 0.16780 0.00000 0.00108 0.00049 0.00157 0.16937 D46 -3.02428 0.00000 0.00134 0.00033 0.00167 -3.02261 D47 -2.06766 -0.00001 0.00114 0.00047 0.00161 -2.06605 D48 1.02345 0.00000 0.00140 0.00030 0.00171 1.02516 D49 -3.13589 0.00000 -0.00028 0.00004 -0.00024 -3.13613 D50 -0.02362 0.00000 -0.00043 -0.00009 -0.00053 -0.02414 D51 -3.12871 -0.00001 0.00024 -0.00010 0.00014 -3.12857 D52 -0.03317 0.00000 0.00049 -0.00026 0.00023 -0.03293 D53 -2.90476 0.00000 -0.01089 -0.00511 -0.01600 -2.92076 D54 -0.81914 0.00000 -0.01093 -0.00546 -0.01639 -0.83553 D55 1.30426 -0.00001 -0.01114 -0.00530 -0.01645 1.28781 D56 -0.85049 0.00000 0.01074 -0.00106 0.00967 -0.84082 D57 1.27399 0.00000 0.01044 -0.00096 0.00949 1.28348 D58 -2.93506 0.00000 0.01016 -0.00092 0.00925 -2.92582 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.026573 0.001800 NO RMS Displacement 0.005545 0.001200 NO Predicted change in Energy=-2.214567D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179843 -0.511100 0.092997 2 6 0 1.720864 -0.437989 -0.073190 3 6 0 1.661628 1.103184 -0.017415 4 6 0 0.123297 1.043971 0.170435 5 1 0 -0.344635 -0.894756 -0.811904 6 1 0 2.093503 -0.858291 -1.013409 7 1 0 2.283955 -0.895187 0.753886 8 1 0 1.986526 1.617690 -0.927971 9 1 0 2.198933 1.550491 0.833882 10 1 0 -0.453309 1.479155 -0.674891 11 6 0 -0.323349 -1.303834 1.272591 12 6 0 -0.358137 1.675434 1.452206 13 8 0 -1.278350 -2.042123 1.305127 14 8 0 0.249629 2.342330 2.252635 15 8 0 0.488732 -1.119410 2.368706 16 8 0 -1.707556 1.427436 1.580119 17 6 0 0.122485 -1.834224 3.579895 18 1 0 0.751810 -1.355055 4.337723 19 1 0 -0.944424 -1.704429 3.789626 20 1 0 0.366259 -2.892896 3.451698 21 6 0 -2.369265 1.972261 2.752904 22 1 0 -1.793373 1.740762 3.654796 23 1 0 -2.476026 3.053635 2.626669 24 1 0 -3.337104 1.458966 2.740154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551680 0.000000 3 C 2.194036 1.543319 0.000000 4 C 1.558024 2.192665 1.550889 0.000000 5 H 1.114053 2.240675 2.940760 2.223199 0.000000 6 H 2.237581 1.095228 2.241853 2.983588 2.446722 7 H 2.238657 1.100071 2.230624 2.961282 3.059605 8 H 2.972916 2.242106 1.095165 2.237694 3.429310 9 H 2.979228 2.237271 1.101584 2.237183 3.893274 10 H 2.225230 2.960492 2.246461 1.111952 2.380343 11 C 1.507671 2.596078 3.376090 2.631811 2.124363 12 C 2.630172 3.334012 2.562559 1.507800 3.425238 13 O 2.437133 3.669917 4.503948 3.574369 2.582653 14 O 3.579242 3.912054 2.946583 2.457082 4.497029 15 O 2.375775 2.818748 3.465427 3.105826 3.295641 16 O 3.087350 4.238786 3.742814 2.342281 3.601653 17 C 3.729934 4.224845 4.892644 4.461885 4.515385 18 H 4.365445 4.608279 5.083103 4.849396 5.285143 19 H 4.043893 4.860965 5.400718 4.668219 4.710562 20 H 4.121720 4.504038 5.448062 5.130754 4.761957 21 C 4.442987 5.524968 4.967702 3.707254 5.002676 22 H 4.653050 5.567288 5.082191 4.037315 5.384812 23 H 5.116685 6.090530 5.283523 4.102233 5.652999 24 H 4.822604 6.090679 5.719972 4.330132 5.206917 6 7 8 9 10 6 H 0.000000 7 H 1.777910 0.000000 8 H 2.479764 3.038365 0.000000 9 H 3.037405 2.448463 1.775882 0.000000 10 H 3.473399 3.895064 2.456835 3.052192 0.000000 11 C 3.356408 2.689624 4.325887 3.834259 3.399207 12 C 4.302274 3.751852 3.341560 2.633732 2.138253 13 O 4.259866 3.782769 5.388912 5.021996 4.123174 14 O 4.930607 4.106854 3.695696 2.537648 3.132028 15 O 3.752622 2.425024 4.539073 3.522619 4.111382 16 O 5.137994 4.691418 4.469112 3.979029 2.580868 17 C 5.092720 3.679683 5.975886 4.827890 5.423396 18 H 5.539091 3.924645 6.171651 4.776324 5.883142 19 H 5.745788 4.504777 6.471681 5.404777 5.505298 20 H 5.201938 3.866082 6.492469 5.473147 6.067558 21 C 6.489486 5.819862 5.713797 4.972824 3.957754 22 H 6.607194 5.655803 5.941762 4.892061 4.539867 23 H 7.030926 6.462037 5.883177 5.227692 4.179793 24 H 6.996456 6.409649 6.466944 5.855762 4.469811 11 12 13 14 15 11 C 0.000000 12 C 2.984880 0.000000 13 O 1.207541 3.832578 0.000000 14 O 3.818809 1.206157 4.738767 0.000000 15 O 1.376574 3.060770 2.259464 3.471928 0.000000 16 O 3.077408 1.377969 3.506804 2.262716 3.454269 17 C 2.409094 4.132282 2.679577 4.384220 1.453298 18 H 3.248634 4.329209 3.713523 4.274392 2.000442 19 H 2.623294 4.150992 2.529482 4.490474 2.101237 20 H 2.783735 5.039082 2.834840 5.372052 2.081616 21 C 4.136411 2.413412 4.404706 2.691807 4.227787 22 H 4.135871 2.629747 4.482902 2.549861 3.878481 23 H 5.045303 2.786441 5.398856 2.841663 5.125489 24 H 4.343906 3.252677 4.307597 3.725943 4.628500 16 17 18 19 20 16 O 0.000000 17 C 4.241058 0.000000 18 H 4.625485 1.095425 0.000000 19 H 3.908051 1.095047 1.816503 0.000000 20 H 5.144782 1.093913 1.816217 1.801260 0.000000 21 C 1.452624 4.624074 4.829471 4.077133 5.625047 22 H 2.099957 4.056678 4.065516 3.550807 5.116252 23 H 2.080946 5.617122 5.725659 5.132001 6.642325 24 H 2.000524 4.849641 5.214418 4.102849 5.758462 21 22 23 24 21 C 0.000000 22 H 1.094830 0.000000 23 H 1.093939 1.801859 0.000000 24 H 1.095603 1.816338 1.815848 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.028002 -0.821657 0.852914 2 6 0 1.704355 -1.813885 -0.129808 3 6 0 0.331595 -2.439567 -0.455206 4 6 0 -0.359904 -1.439831 0.507921 5 1 0 1.301270 -0.999227 1.918235 6 1 0 2.427631 -2.489952 0.338519 7 1 0 2.192446 -1.331787 -0.989753 8 1 0 0.217636 -3.491631 -0.173136 9 1 0 0.019844 -2.335586 -1.506627 10 1 0 -0.831468 -1.917444 1.394459 11 6 0 1.247188 0.643330 0.572129 12 6 0 -1.384376 -0.559149 -0.161643 13 8 0 1.442185 1.522143 1.377003 14 8 0 -1.843761 -0.628879 -1.274710 15 8 0 1.239901 0.888663 -0.782387 16 8 0 -1.813807 0.380545 0.750147 17 6 0 1.448052 2.265833 -1.197298 18 1 0 1.169635 2.239243 -2.256417 19 1 0 0.804590 2.937878 -0.619856 20 1 0 2.502146 2.521318 -1.054962 21 6 0 -2.824037 1.322122 0.299608 22 1 0 -2.540504 1.747827 -0.668399 23 1 0 -3.783961 0.802185 0.229526 24 1 0 -2.820653 2.074227 1.096272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0531487 0.9035286 0.6470235 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4034797280 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000028 -0.000354 -0.001112 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.269820116967 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 0.9935 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 -0.000005262 0.000021090 -0.000038580 2 6 0.000002979 -0.000012874 0.000024675 3 6 0.000002607 0.000007082 -0.000017344 4 6 -0.000008304 -0.000020935 0.000026029 5 1 -0.000003132 -0.000003719 0.000002993 6 1 -0.000001364 -0.000000008 -0.000007106 7 1 -0.000001615 0.000002622 -0.000006507 8 1 0.000001436 0.000003011 0.000004938 9 1 -0.000001017 -0.000000183 0.000002156 10 1 0.000001324 0.000001977 -0.000006577 11 6 0.000028570 0.000001354 0.000053503 12 6 0.000015195 0.000015179 0.000011752 13 8 -0.000012860 -0.000006430 -0.000016945 14 8 -0.000008946 -0.000005273 -0.000005501 15 8 -0.000009860 0.000003443 -0.000024068 16 8 -0.000022436 0.000000059 0.000008901 17 6 -0.000002779 -0.000023059 0.000006202 18 1 -0.000003708 0.000004647 0.000003449 19 1 0.000003035 0.000008463 0.000001868 20 1 0.000002432 0.000009173 -0.000004515 21 6 0.000028192 0.000008496 -0.000019745 22 1 -0.000004134 -0.000004452 0.000001646 23 1 -0.000002609 -0.000004198 -0.000000577 24 1 0.000002257 -0.000005464 -0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053503 RMS 0.000013371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000028506 RMS 0.000005845 Search for a local minimum. Step number 29 out of a maximum of 136 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 19 20 21 22 23 24 25 26 27 28 29 DE= -3.53D-07 DEPred=-2.21D-08 R= 1.59D+01 Trust test= 1.59D+01 RLast= 3.56D-02 DXMaxT set to 1.05D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 1 -1 1 ITU= 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00024 0.00112 0.00194 0.00219 Eigenvalues --- 0.01277 0.01968 0.02276 0.02356 0.03146 Eigenvalues --- 0.03514 0.03756 0.04116 0.04296 0.04458 Eigenvalues --- 0.04949 0.04996 0.05309 0.05880 0.06049 Eigenvalues --- 0.06197 0.06451 0.08264 0.08478 0.10369 Eigenvalues --- 0.10446 0.10886 0.10967 0.12155 0.15481 Eigenvalues --- 0.15656 0.15832 0.16056 0.16227 0.16526 Eigenvalues --- 0.18003 0.19343 0.21831 0.23738 0.25062 Eigenvalues --- 0.25445 0.25886 0.26535 0.27139 0.28637 Eigenvalues --- 0.30343 0.30820 0.31831 0.32374 0.32495 Eigenvalues --- 0.32612 0.32644 0.33053 0.34772 0.36793 Eigenvalues --- 0.37183 0.37239 0.37252 0.37284 0.37539 Eigenvalues --- 0.41084 0.41766 0.48779 0.52817 0.79171 Eigenvalues --- 0.89040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-8.10888037D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84524 0.69846 -1.17864 1.18825 -0.55331 Iteration 1 RMS(Cart)= 0.00182491 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000467 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93225 0.00000 0.00004 -0.00001 0.00003 2.93228 R2 2.94424 -0.00001 0.00004 -0.00008 -0.00004 2.94420 R3 2.10525 0.00000 -0.00003 0.00001 -0.00002 2.10523 R4 2.84909 0.00001 0.00001 0.00004 0.00004 2.84913 R5 2.91645 0.00001 0.00002 0.00000 0.00002 2.91647 R6 2.06968 0.00001 0.00001 0.00001 0.00003 2.06971 R7 2.07883 -0.00001 -0.00003 -0.00001 -0.00004 2.07879 R8 2.93076 0.00000 -0.00005 0.00005 0.00000 2.93075 R9 2.06956 0.00000 -0.00001 0.00000 -0.00002 2.06954 R10 2.08169 0.00000 0.00003 -0.00001 0.00002 2.08171 R11 2.10128 0.00001 0.00004 0.00000 0.00005 2.10133 R12 2.84933 0.00000 -0.00004 0.00000 -0.00004 2.84929 R13 2.28192 0.00001 0.00000 0.00001 0.00001 2.28193 R14 2.60135 -0.00002 0.00003 -0.00006 -0.00003 2.60132 R15 2.27931 -0.00001 -0.00002 0.00000 -0.00002 2.27929 R16 2.60398 0.00000 0.00005 -0.00001 0.00004 2.60403 R17 2.74634 0.00001 -0.00004 0.00004 0.00000 2.74634 R18 2.74506 -0.00003 0.00000 -0.00005 -0.00005 2.74501 R19 2.07005 0.00000 0.00001 0.00001 0.00001 2.07006 R20 2.06934 0.00000 -0.00002 0.00001 -0.00001 2.06933 R21 2.06720 -0.00001 0.00002 -0.00004 -0.00001 2.06719 R22 2.06893 0.00000 0.00001 0.00002 0.00003 2.06896 R23 2.06725 0.00000 0.00000 -0.00002 -0.00002 2.06723 R24 2.07039 0.00000 -0.00002 0.00002 -0.00001 2.07038 A1 1.56513 0.00000 -0.00003 0.00003 0.00000 1.56513 A2 1.97880 0.00000 0.00009 0.00001 0.00010 1.97891 A3 2.02643 0.00000 -0.00020 -0.00001 -0.00021 2.02622 A4 1.94659 0.00000 0.00005 0.00003 0.00007 1.94666 A5 2.06440 0.00000 0.00009 -0.00004 0.00005 2.06445 A6 1.87267 0.00000 0.00001 -0.00001 0.00000 1.87267 A7 1.57586 0.00000 0.00000 -0.00001 -0.00001 1.57585 A8 1.99518 0.00000 -0.00006 0.00000 -0.00005 1.99513 A9 1.99133 0.00000 0.00004 0.00002 0.00006 1.99139 A10 2.01231 0.00000 -0.00004 -0.00001 -0.00006 2.01225 A11 1.99052 0.00000 0.00005 -0.00002 0.00003 1.99055 A12 1.88786 0.00000 0.00001 0.00001 0.00002 1.88788 A13 1.57512 0.00000 0.00001 -0.00002 -0.00001 1.57511 A14 2.01275 0.00000 0.00005 0.00001 0.00006 2.01281 A15 1.99841 0.00000 -0.00006 0.00001 -0.00005 1.99836 A16 1.99644 0.00000 0.00006 0.00000 0.00006 1.99650 A17 1.98855 0.00000 -0.00006 0.00002 -0.00004 1.98851 A18 1.88290 0.00000 0.00001 -0.00002 -0.00002 1.88288 A19 1.56688 0.00000 0.00003 0.00000 0.00002 1.56691 A20 1.95160 0.00000 -0.00008 0.00001 -0.00007 1.95153 A21 2.06218 0.00000 0.00003 0.00006 0.00009 2.06226 A22 1.99033 0.00000 -0.00009 -0.00002 -0.00011 1.99022 A23 1.98634 0.00000 0.00012 -0.00001 0.00011 1.98645 A24 1.89313 0.00000 0.00000 -0.00003 -0.00004 1.89309 A25 2.22246 -0.00002 0.00003 -0.00011 -0.00008 2.22238 A26 1.93441 0.00000 0.00003 0.00002 0.00006 1.93447 A27 2.12588 0.00002 -0.00006 0.00009 0.00002 2.12590 A28 2.25855 0.00001 0.00009 -0.00003 0.00007 2.25862 A29 1.89254 -0.00001 -0.00006 0.00001 -0.00005 1.89249 A30 2.13099 0.00000 -0.00003 0.00002 -0.00001 2.13098 A31 2.03650 0.00000 -0.00005 0.00003 -0.00002 2.03647 A32 2.04152 -0.00002 0.00000 -0.00002 -0.00001 2.04151 A33 1.78916 0.00000 -0.00004 0.00002 -0.00002 1.78914 A34 1.92501 0.00000 -0.00008 0.00007 -0.00001 1.92500 A35 1.89883 -0.00001 0.00016 -0.00015 0.00001 1.89884 A36 1.95562 -0.00001 0.00008 -0.00008 0.00001 1.95562 A37 1.95669 0.00000 -0.00001 0.00003 0.00002 1.95671 A38 1.93294 0.00001 -0.00010 0.00009 -0.00001 1.93293 A39 1.92427 0.00000 0.00010 0.00020 0.00031 1.92458 A40 1.89869 0.00000 -0.00016 -0.00016 -0.00032 1.89836 A41 1.78983 -0.00001 0.00005 -0.00001 0.00004 1.78987 A42 1.93415 0.00000 -0.00004 0.00005 0.00002 1.93417 A43 1.95540 0.00000 0.00006 -0.00007 -0.00001 1.95539 A44 1.95581 0.00000 -0.00001 -0.00002 -0.00003 1.95578 D1 -0.01372 0.00000 0.00022 0.00007 0.00030 -0.01342 D2 -2.07516 0.00000 0.00028 0.00009 0.00037 -2.07479 D3 2.02235 0.00000 0.00029 0.00005 0.00034 2.02269 D4 1.96575 0.00000 0.00028 0.00012 0.00039 1.96614 D5 -0.09570 0.00000 0.00034 0.00014 0.00047 -0.09522 D6 -2.28136 0.00000 0.00034 0.00010 0.00044 -2.28093 D7 -2.13707 0.00000 0.00020 0.00011 0.00031 -2.13677 D8 2.08467 0.00000 0.00026 0.00013 0.00039 2.08505 D9 -0.10100 0.00000 0.00026 0.00009 0.00035 -0.10065 D10 0.01365 0.00000 -0.00022 -0.00007 -0.00029 0.01336 D11 2.03693 0.00000 -0.00033 -0.00009 -0.00042 2.03651 D12 -2.03038 0.00000 -0.00039 -0.00007 -0.00046 -2.03084 D13 -1.99536 0.00000 -0.00031 -0.00011 -0.00042 -1.99577 D14 0.02792 0.00000 -0.00042 -0.00012 -0.00054 0.02738 D15 2.24380 0.00000 -0.00048 -0.00011 -0.00058 2.24321 D16 2.10417 0.00000 -0.00045 -0.00008 -0.00053 2.10364 D17 -2.15574 0.00000 -0.00056 -0.00009 -0.00065 -2.15639 D18 0.06014 0.00000 -0.00062 -0.00008 -0.00069 0.05944 D19 -2.45071 0.00000 0.00092 0.00040 0.00132 -2.44939 D20 0.65923 0.00000 0.00090 0.00040 0.00130 0.66054 D21 2.00229 0.00000 0.00104 0.00039 0.00144 2.00373 D22 -1.17095 0.00000 0.00102 0.00040 0.00142 -1.16953 D23 -0.21706 0.00000 0.00089 0.00040 0.00130 -0.21576 D24 2.89289 0.00000 0.00087 0.00041 0.00128 2.89417 D25 0.01378 0.00000 -0.00022 -0.00007 -0.00030 0.01349 D26 -2.03371 0.00000 -0.00030 -0.00007 -0.00037 -2.03408 D27 2.04891 0.00000 -0.00030 -0.00006 -0.00036 2.04855 D28 2.06014 0.00000 -0.00030 -0.00008 -0.00038 2.05976 D29 0.01264 0.00000 -0.00038 -0.00008 -0.00045 0.01219 D30 -2.18792 0.00000 -0.00038 -0.00006 -0.00044 -2.18836 D31 -2.02301 0.00000 -0.00028 -0.00009 -0.00037 -2.02338 D32 2.21268 0.00000 -0.00036 -0.00008 -0.00045 2.21224 D33 0.01212 0.00000 -0.00036 -0.00007 -0.00043 0.01169 D34 -0.01373 0.00000 0.00022 0.00007 0.00030 -0.01343 D35 -2.00173 0.00000 0.00032 0.00006 0.00038 -2.00135 D36 2.09693 0.00000 0.00030 0.00014 0.00043 2.09736 D37 2.04815 0.00000 0.00029 0.00008 0.00037 2.04852 D38 0.06014 0.00000 0.00039 0.00007 0.00046 0.06060 D39 -2.12439 0.00000 0.00037 0.00014 0.00051 -2.12388 D40 -2.05762 0.00000 0.00030 0.00006 0.00036 -2.05725 D41 2.23756 0.00000 0.00040 0.00005 0.00045 2.23801 D42 0.05304 0.00000 0.00038 0.00012 0.00050 0.05354 D43 1.97357 0.00000 0.00034 0.00033 0.00067 1.97423 D44 -1.21841 0.00000 0.00042 0.00031 0.00073 -1.21769 D45 0.16937 0.00000 0.00021 0.00031 0.00052 0.16989 D46 -3.02261 0.00000 0.00029 0.00028 0.00058 -3.02203 D47 -2.06605 0.00000 0.00024 0.00037 0.00061 -2.06544 D48 1.02516 0.00000 0.00032 0.00034 0.00067 1.02583 D49 -3.13613 0.00000 -0.00013 0.00010 -0.00003 -3.13616 D50 -0.02414 0.00000 -0.00015 0.00010 -0.00005 -0.02419 D51 -3.12857 0.00000 0.00004 0.00013 0.00016 -3.12841 D52 -0.03293 0.00000 0.00012 0.00011 0.00022 -0.03271 D53 -2.92076 0.00000 -0.00196 0.00176 -0.00021 -2.92097 D54 -0.83553 0.00000 -0.00192 0.00171 -0.00021 -0.83575 D55 1.28781 0.00000 -0.00200 0.00177 -0.00023 1.28759 D56 -0.84082 0.00000 0.00228 0.00309 0.00537 -0.83544 D57 1.28348 0.00000 0.00220 0.00318 0.00538 1.28886 D58 -2.92582 0.00000 0.00214 0.00308 0.00522 -2.92059 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.009246 0.001800 NO RMS Displacement 0.001825 0.001200 NO Predicted change in Energy=-3.269615D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179605 -0.510873 0.092752 2 6 0 1.720644 -0.438332 -0.073685 3 6 0 1.662082 1.102842 -0.016931 4 6 0 0.123707 1.044175 0.170718 5 1 0 -0.345274 -0.894092 -0.812085 6 1 0 2.092860 -0.858156 -1.014301 7 1 0 2.283738 -0.896308 0.752928 8 1 0 1.987361 1.617838 -0.927062 9 1 0 2.199462 1.549320 0.834766 10 1 0 -0.452538 1.479840 -0.674640 11 6 0 -0.323408 -1.303861 1.272280 12 6 0 -0.357794 1.675504 1.452506 13 8 0 -1.277891 -2.042843 1.304476 14 8 0 0.249826 2.342422 2.253013 15 8 0 0.488118 -1.118776 2.368677 16 8 0 -1.707192 1.427246 1.580379 17 6 0 0.121875 -1.833746 3.579777 18 1 0 0.750739 -1.354221 4.337772 19 1 0 -0.945156 -1.704480 3.789179 20 1 0 0.366208 -2.892295 3.451683 21 6 0 -2.369043 1.972068 2.753052 22 1 0 -1.790551 1.745654 3.654592 23 1 0 -2.480802 3.052588 2.623945 24 1 0 -3.334637 1.454503 2.743477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551697 0.000000 3 C 2.194048 1.543330 0.000000 4 C 1.558005 2.192662 1.550888 0.000000 5 H 1.114040 2.240752 2.941003 2.223224 0.000000 6 H 2.237569 1.095242 2.241836 2.983404 2.446769 7 H 2.238698 1.100049 2.230636 2.961449 3.059572 8 H 2.973116 2.242148 1.095156 2.237726 3.429898 9 H 2.979060 2.237255 1.101593 2.237161 3.893336 10 H 2.225182 2.960279 2.246404 1.111977 2.380325 11 C 1.507693 2.595941 3.375864 2.631848 2.124374 12 C 2.630204 3.334286 2.562633 1.507779 3.425106 13 O 2.437109 3.669468 4.503876 3.574852 2.582486 14 O 3.579519 3.912726 2.946808 2.457093 4.497110 15 O 2.375828 2.819088 3.464809 3.105186 3.295796 16 O 3.086964 4.238675 3.742813 2.342238 3.601016 17 C 3.729969 4.225048 4.892044 4.461403 4.515488 18 H 4.365504 4.608744 5.082435 4.848691 5.285261 19 H 4.043929 4.861208 5.400484 4.668066 4.710437 20 H 4.121700 4.503849 5.447173 5.130238 4.762220 21 C 4.442724 5.525034 4.967729 3.707186 5.002071 22 H 4.654045 5.567615 5.080745 4.036562 5.385934 23 H 5.116929 6.092280 5.285757 4.103110 5.651820 24 H 4.820678 6.088931 5.719328 4.329849 5.205209 6 7 8 9 10 6 H 0.000000 7 H 1.777917 0.000000 8 H 2.479776 3.038279 0.000000 9 H 3.037491 2.448447 1.775872 0.000000 10 H 3.472844 3.895027 2.456801 3.052252 0.000000 11 C 3.356405 2.689431 4.325863 3.833658 3.399436 12 C 4.302357 3.752508 3.341470 2.633834 2.138226 13 O 4.259363 3.782057 5.389084 5.021578 4.124003 14 O 4.931107 4.108093 3.695528 2.538014 3.131856 15 O 3.753352 2.425776 4.538577 3.521408 4.110890 16 O 5.137686 4.691599 4.469151 3.979043 2.581092 17 C 5.093339 3.680152 5.975372 4.826653 5.423087 18 H 5.540040 3.925669 6.170968 4.774976 5.882521 19 H 5.746236 4.505300 6.471506 5.404109 5.505293 20 H 5.202313 3.865769 6.491753 5.471473 6.067327 21 C 6.489352 5.820347 5.713753 4.972903 3.957822 22 H 6.607516 5.656806 5.939740 4.889802 4.539074 23 H 7.032008 6.464931 5.884951 5.231238 4.179481 24 H 6.994784 6.407397 6.467085 5.854777 4.471091 11 12 13 14 15 11 C 0.000000 12 C 2.985010 0.000000 13 O 1.207547 3.833353 0.000000 14 O 3.819139 1.206149 4.739641 0.000000 15 O 1.376560 3.059892 2.259471 3.471319 0.000000 16 O 3.077130 1.377991 3.507412 2.262720 3.452974 17 C 2.409066 4.131610 2.679564 4.383726 1.453299 18 H 3.248626 4.328145 3.713546 4.273441 2.000435 19 H 2.623328 4.150823 2.529615 4.490569 2.101226 20 H 2.783611 5.038421 2.834630 5.371464 2.081618 21 C 4.136305 2.413398 4.405507 2.691779 4.226633 22 H 4.138534 2.628098 4.487602 2.546310 3.879545 23 H 5.045791 2.788511 5.399205 2.845744 5.126396 24 H 4.340564 3.252236 4.304922 3.725229 4.623386 16 17 18 19 20 16 O 0.000000 17 C 4.239947 0.000000 18 H 4.623980 1.095431 0.000000 19 H 3.907327 1.095041 1.816506 0.000000 20 H 5.143851 1.093908 1.816230 1.801245 0.000000 21 C 1.452597 4.623025 4.827894 4.076520 5.624207 22 H 2.100164 4.058950 4.066216 3.554748 5.118921 23 H 2.080682 5.618168 5.727131 5.132804 6.643212 24 H 2.000528 4.843496 5.207782 4.096619 5.752605 21 22 23 24 21 C 0.000000 22 H 1.094847 0.000000 23 H 1.093931 1.801876 0.000000 24 H 1.095599 1.816343 1.815819 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.028659 -0.820939 0.852902 2 6 0 1.705893 -1.812703 -0.129708 3 6 0 0.333571 -2.439102 -0.455627 4 6 0 -0.358723 -1.440135 0.507725 5 1 0 1.301911 -0.998130 1.918276 6 1 0 2.429324 -2.488458 0.338863 7 1 0 2.194053 -1.330316 -0.989423 8 1 0 0.220160 -3.491350 -0.174061 9 1 0 0.021992 -2.334843 -1.507081 10 1 0 -0.829825 -1.918437 1.394169 11 6 0 1.246977 0.644149 0.571849 12 6 0 -1.384027 -0.560164 -0.161455 13 8 0 1.442560 1.522981 1.376567 14 8 0 -1.843910 -0.630222 -1.274286 15 8 0 1.238081 0.889536 -0.782634 16 8 0 -1.813534 0.379391 0.750476 17 6 0 1.445213 2.266819 -1.197683 18 1 0 1.165836 2.240122 -2.256552 19 1 0 0.801961 2.938531 -0.619630 20 1 0 2.499307 2.522802 -1.056286 21 6 0 -2.824672 1.320182 0.300421 22 1 0 -2.544980 1.742019 -0.670411 23 1 0 -3.785220 0.800629 0.236422 24 1 0 -2.817432 2.075318 1.094180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0531767 0.9036022 0.6470663 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4095244613 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000178 -0.000363 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=914545. 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(RPM6) = -0.269820148561 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 0.9935 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 0.000007905 0.000011351 -0.000019030 2 6 -0.000004549 -0.000003938 0.000007364 3 6 0.000003887 0.000003017 -0.000003298 4 6 -0.000005901 -0.000013148 0.000007198 5 1 -0.000001132 -0.000003001 -0.000000193 6 1 -0.000000896 0.000000036 -0.000002087 7 1 -0.000000732 0.000000566 -0.000001977 8 1 -0.000000125 0.000001780 0.000001674 9 1 -0.000002108 -0.000000075 -0.000001247 10 1 0.000002071 0.000000835 0.000000032 11 6 0.000015884 0.000003754 0.000037549 12 6 0.000000770 0.000001024 0.000001535 13 8 -0.000009436 -0.000004174 -0.000012692 14 8 0.000002766 0.000001674 -0.000000980 15 8 -0.000007367 0.000002104 -0.000023922 16 8 -0.000000761 0.000004299 0.000004636 17 6 0.000000843 -0.000020051 0.000009131 18 1 -0.000005123 0.000002493 0.000002304 19 1 0.000000406 0.000009518 0.000002812 20 1 0.000004019 0.000006290 -0.000003710 21 6 0.000008570 0.000006189 -0.000011640 22 1 -0.000002289 -0.000005191 0.000003101 23 1 -0.000001705 -0.000002354 -0.000001656 24 1 -0.000004998 -0.000002998 0.000005095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037549 RMS 0.000008044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015006 RMS 0.000003685 Search for a local minimum. Step number 30 out of a maximum of 136 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 19 20 21 22 23 24 25 26 27 28 29 30 DE= -3.16D-08 DEPred=-3.27D-08 R= 9.66D-01 Trust test= 9.66D-01 RLast= 1.03D-02 DXMaxT set to 1.05D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 1 -1 ITU= 1 0 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00019 0.00096 0.00196 0.00208 Eigenvalues --- 0.01280 0.01966 0.02280 0.02357 0.03146 Eigenvalues --- 0.03509 0.03764 0.04020 0.04267 0.04448 Eigenvalues --- 0.04942 0.04989 0.05254 0.05878 0.06030 Eigenvalues --- 0.06197 0.06452 0.08263 0.08422 0.10296 Eigenvalues --- 0.10444 0.10866 0.10968 0.12155 0.15538 Eigenvalues --- 0.15652 0.15774 0.16091 0.16239 0.16499 Eigenvalues --- 0.17904 0.19371 0.21156 0.24259 0.25058 Eigenvalues --- 0.25500 0.25777 0.26386 0.27385 0.28598 Eigenvalues --- 0.29996 0.30845 0.31806 0.32368 0.32464 Eigenvalues --- 0.32600 0.32615 0.33027 0.34929 0.36847 Eigenvalues --- 0.37183 0.37242 0.37272 0.37296 0.37572 Eigenvalues --- 0.40919 0.41704 0.48648 0.53035 0.79344 Eigenvalues --- 0.88879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-3.41302552D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.48771 -0.23440 -0.68906 0.79724 -0.36149 Iteration 1 RMS(Cart)= 0.00032265 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93228 -0.00001 -0.00001 -0.00001 -0.00002 2.93226 R2 2.94420 -0.00001 -0.00005 0.00003 -0.00003 2.94418 R3 2.10523 0.00000 0.00000 0.00000 0.00000 2.10523 R4 2.84913 0.00001 0.00002 0.00003 0.00006 2.84918 R5 2.91647 0.00000 0.00000 0.00002 0.00002 2.91649 R6 2.06971 0.00000 0.00001 0.00000 0.00001 2.06972 R7 2.07879 0.00000 -0.00002 0.00000 -0.00002 2.07877 R8 2.93075 0.00000 0.00003 -0.00002 0.00001 2.93076 R9 2.06954 0.00000 -0.00001 0.00000 -0.00001 2.06954 R10 2.08171 0.00000 0.00000 0.00000 -0.00001 2.08170 R11 2.10133 0.00000 0.00001 0.00000 0.00001 2.10134 R12 2.84929 0.00000 0.00000 0.00000 0.00000 2.84929 R13 2.28193 0.00001 0.00001 0.00000 0.00001 2.28195 R14 2.60132 -0.00001 -0.00005 -0.00003 -0.00007 2.60125 R15 2.27929 0.00000 0.00000 0.00000 0.00000 2.27929 R16 2.60403 0.00000 0.00000 0.00000 0.00001 2.60403 R17 2.74634 0.00001 0.00003 0.00001 0.00003 2.74637 R18 2.74501 -0.00001 -0.00004 0.00001 -0.00003 2.74498 R19 2.07006 0.00000 0.00000 0.00000 0.00000 2.07007 R20 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 R21 2.06719 0.00000 -0.00002 -0.00001 -0.00002 2.06716 R22 2.06896 0.00000 0.00001 0.00000 0.00001 2.06898 R23 2.06723 0.00000 0.00000 -0.00001 -0.00001 2.06722 R24 2.07038 0.00001 0.00001 0.00001 0.00002 2.07040 A1 1.56513 0.00000 0.00002 -0.00001 0.00001 1.56515 A2 1.97891 0.00000 0.00002 0.00000 0.00002 1.97893 A3 2.02622 0.00000 -0.00003 -0.00001 -0.00003 2.02619 A4 1.94666 0.00000 0.00002 0.00004 0.00006 1.94672 A5 2.06445 0.00000 -0.00002 -0.00001 -0.00003 2.06442 A6 1.87267 0.00000 -0.00001 -0.00001 -0.00002 1.87265 A7 1.57585 0.00000 -0.00001 0.00000 0.00000 1.57585 A8 1.99513 0.00000 -0.00001 -0.00002 -0.00003 1.99510 A9 1.99139 0.00000 0.00002 0.00000 0.00002 1.99142 A10 2.01225 0.00000 -0.00002 0.00000 -0.00003 2.01223 A11 1.99055 0.00000 -0.00001 0.00002 0.00002 1.99056 A12 1.88788 0.00000 0.00002 -0.00001 0.00001 1.88790 A13 1.57511 0.00000 -0.00001 0.00000 -0.00001 1.57510 A14 2.01281 0.00000 0.00001 0.00003 0.00004 2.01285 A15 1.99836 0.00000 0.00000 0.00000 0.00000 1.99836 A16 1.99650 0.00000 0.00001 0.00000 0.00001 1.99651 A17 1.98851 0.00000 0.00000 -0.00003 -0.00003 1.98848 A18 1.88288 0.00000 -0.00001 0.00000 -0.00001 1.88287 A19 1.56691 0.00000 0.00000 0.00000 0.00000 1.56691 A20 1.95153 0.00000 -0.00001 0.00001 0.00000 1.95152 A21 2.06226 0.00000 0.00005 0.00002 0.00007 2.06233 A22 1.99022 0.00000 -0.00002 -0.00003 -0.00005 1.99017 A23 1.98645 0.00000 0.00001 -0.00001 -0.00001 1.98645 A24 1.89309 0.00000 -0.00002 0.00000 -0.00002 1.89307 A25 2.22238 -0.00002 -0.00010 -0.00001 -0.00011 2.22226 A26 1.93447 0.00000 0.00003 -0.00001 0.00002 1.93450 A27 2.12590 0.00001 0.00007 0.00002 0.00009 2.12599 A28 2.25862 0.00000 -0.00002 0.00001 0.00000 2.25862 A29 1.89249 0.00000 0.00000 -0.00002 -0.00002 1.89247 A30 2.13098 0.00000 0.00001 0.00001 0.00002 2.13100 A31 2.03647 0.00001 0.00001 0.00001 0.00002 2.03650 A32 2.04151 0.00001 0.00000 0.00003 0.00003 2.04154 A33 1.78914 0.00000 0.00001 0.00000 0.00001 1.78915 A34 1.92500 0.00000 -0.00001 -0.00003 -0.00004 1.92496 A35 1.89884 -0.00001 -0.00003 -0.00001 -0.00004 1.89880 A36 1.95562 -0.00001 -0.00007 -0.00002 -0.00009 1.95553 A37 1.95671 0.00000 0.00003 0.00001 0.00004 1.95675 A38 1.93293 0.00001 0.00007 0.00004 0.00011 1.93304 A39 1.92458 0.00000 0.00004 0.00001 0.00004 1.92462 A40 1.89836 0.00000 -0.00001 -0.00002 -0.00002 1.89834 A41 1.78987 0.00000 0.00002 0.00002 0.00003 1.78991 A42 1.93417 0.00000 0.00004 0.00001 0.00005 1.93422 A43 1.95539 -0.00001 -0.00007 -0.00001 -0.00009 1.95530 A44 1.95578 0.00000 -0.00001 0.00000 -0.00002 1.95576 D1 -0.01342 0.00000 0.00008 -0.00003 0.00005 -0.01337 D2 -2.07479 0.00000 0.00011 -0.00002 0.00009 -2.07470 D3 2.02269 0.00000 0.00007 0.00000 0.00007 2.02277 D4 1.96614 0.00000 0.00011 0.00001 0.00012 1.96627 D5 -0.09522 0.00000 0.00014 0.00002 0.00016 -0.09506 D6 -2.28093 0.00000 0.00011 0.00004 0.00015 -2.28078 D7 -2.13677 0.00000 0.00010 -0.00001 0.00009 -2.13668 D8 2.08505 0.00000 0.00013 0.00000 0.00012 2.08518 D9 -0.10065 0.00000 0.00009 0.00002 0.00011 -0.10054 D10 0.01336 0.00000 -0.00008 0.00003 -0.00005 0.01331 D11 2.03651 0.00000 -0.00010 -0.00001 -0.00010 2.03641 D12 -2.03084 0.00000 -0.00009 0.00003 -0.00007 -2.03091 D13 -1.99577 0.00000 -0.00011 0.00002 -0.00009 -1.99587 D14 0.02738 0.00000 -0.00014 -0.00001 -0.00014 0.02724 D15 2.24321 0.00000 -0.00013 0.00003 -0.00011 2.24310 D16 2.10364 0.00000 -0.00010 0.00001 -0.00009 2.10355 D17 -2.15639 0.00000 -0.00012 -0.00002 -0.00014 -2.15653 D18 0.05944 0.00000 -0.00012 0.00001 -0.00011 0.05934 D19 -2.44939 0.00000 0.00045 0.00000 0.00045 -2.44894 D20 0.66054 0.00000 0.00044 0.00001 0.00044 0.66098 D21 2.00373 0.00000 0.00046 0.00001 0.00048 2.00420 D22 -1.16953 0.00000 0.00044 0.00003 0.00047 -1.16906 D23 -0.21576 0.00000 0.00046 -0.00002 0.00044 -0.21532 D24 2.89417 0.00000 0.00044 -0.00001 0.00043 2.89460 D25 0.01349 0.00000 -0.00008 0.00003 -0.00005 0.01344 D26 -2.03408 0.00000 -0.00009 0.00002 -0.00007 -2.03415 D27 2.04855 0.00000 -0.00008 -0.00001 -0.00009 2.04846 D28 2.05976 0.00000 -0.00010 0.00001 -0.00009 2.05967 D29 0.01219 0.00000 -0.00011 0.00000 -0.00011 0.01208 D30 -2.18836 0.00000 -0.00010 -0.00003 -0.00013 -2.18849 D31 -2.02338 0.00000 -0.00010 0.00002 -0.00008 -2.02346 D32 2.21224 0.00000 -0.00011 0.00001 -0.00010 2.21214 D33 0.01169 0.00000 -0.00010 -0.00002 -0.00012 0.01157 D34 -0.01343 0.00000 0.00008 -0.00003 0.00005 -0.01338 D35 -2.00135 0.00000 0.00009 -0.00003 0.00006 -2.00129 D36 2.09736 0.00000 0.00013 0.00000 0.00013 2.09749 D37 2.04852 0.00000 0.00009 0.00001 0.00009 2.04861 D38 0.06060 0.00000 0.00010 0.00000 0.00010 0.06070 D39 -2.12388 0.00000 0.00014 0.00003 0.00017 -2.12371 D40 -2.05725 0.00000 0.00008 -0.00002 0.00006 -2.05719 D41 2.23801 0.00000 0.00010 -0.00003 0.00007 2.23809 D42 0.05354 0.00000 0.00014 0.00001 0.00014 0.05368 D43 1.97423 0.00000 0.00031 -0.00011 0.00021 1.97444 D44 -1.21769 0.00000 0.00025 -0.00007 0.00018 -1.21750 D45 0.16989 0.00000 0.00028 -0.00012 0.00016 0.17005 D46 -3.02203 0.00000 0.00022 -0.00008 0.00014 -3.02189 D47 -2.06544 0.00000 0.00032 -0.00007 0.00025 -2.06519 D48 1.02583 0.00000 0.00026 -0.00004 0.00022 1.02605 D49 -3.13616 0.00000 0.00003 -0.00013 -0.00010 -3.13626 D50 -0.02419 0.00000 0.00001 -0.00012 -0.00011 -0.02431 D51 -3.12841 0.00000 -0.00001 0.00001 0.00000 -3.12841 D52 -0.03271 0.00000 -0.00007 0.00004 -0.00002 -0.03273 D53 -2.92097 0.00000 0.00015 -0.00019 -0.00004 -2.92100 D54 -0.83575 0.00000 0.00007 -0.00023 -0.00016 -0.83591 D55 1.28759 0.00000 0.00013 -0.00020 -0.00007 1.28752 D56 -0.83544 0.00000 0.00037 0.00010 0.00048 -0.83496 D57 1.28886 0.00000 0.00045 0.00011 0.00055 1.28941 D58 -2.92059 0.00000 0.00043 0.00011 0.00054 -2.92005 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001338 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-4.417920D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5517 -DE/DX = 0.0 ! ! R2 R(1,4) 1.558 -DE/DX = 0.0 ! ! R3 R(1,5) 1.114 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5077 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5433 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0952 -DE/DX = 0.0 ! ! R7 R(2,7) 1.1 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5509 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0952 -DE/DX = 0.0 ! ! R10 R(3,9) 1.1016 -DE/DX = 0.0 ! ! R11 R(4,10) 1.112 -DE/DX = 0.0 ! ! R12 R(4,12) 1.5078 -DE/DX = 0.0 ! ! R13 R(11,13) 1.2075 -DE/DX = 0.0 ! ! R14 R(11,15) 1.3766 -DE/DX = 0.0 ! ! R15 R(12,14) 1.2061 -DE/DX = 0.0 ! ! R16 R(12,16) 1.378 -DE/DX = 0.0 ! ! R17 R(15,17) 1.4533 -DE/DX = 0.0 ! ! R18 R(16,21) 1.4526 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0954 -DE/DX = 0.0 ! ! R20 R(17,19) 1.095 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0939 -DE/DX = 0.0 ! ! R22 R(21,22) 1.0948 -DE/DX = 0.0 ! ! R23 R(21,23) 1.0939 -DE/DX = 0.0 ! ! R24 R(21,24) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,4) 89.6756 -DE/DX = 0.0 ! ! A2 A(2,1,5) 113.383 -DE/DX = 0.0 ! ! A3 A(2,1,11) 116.0938 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.5356 -DE/DX = 0.0 ! ! A5 A(4,1,11) 118.2841 -DE/DX = 0.0 ! ! A6 A(5,1,11) 107.2961 -DE/DX = 0.0 ! ! A7 A(1,2,3) 90.2897 -DE/DX = 0.0 ! ! A8 A(1,2,6) 114.3124 -DE/DX = 0.0 ! ! A9 A(1,2,7) 114.0983 -DE/DX = 0.0 ! ! A10 A(3,2,6) 115.2937 -DE/DX = 0.0 ! ! A11 A(3,2,7) 114.0499 -DE/DX = 0.0 ! ! A12 A(6,2,7) 108.1678 -DE/DX = 0.0 ! ! A13 A(2,3,4) 90.2471 -DE/DX = 0.0 ! ! A14 A(2,3,8) 115.3256 -DE/DX = 0.0 ! ! A15 A(2,3,9) 114.4977 -DE/DX = 0.0 ! ! A16 A(4,3,8) 114.391 -DE/DX = 0.0 ! ! A17 A(4,3,9) 113.9331 -DE/DX = 0.0 ! ! A18 A(8,3,9) 107.8812 -DE/DX = 0.0 ! ! A19 A(1,4,3) 89.7773 -DE/DX = 0.0 ! ! A20 A(1,4,10) 111.8142 -DE/DX = 0.0 ! ! A21 A(1,4,12) 118.1589 -DE/DX = 0.0 ! ! A22 A(3,4,10) 114.031 -DE/DX = 0.0 ! ! A23 A(3,4,12) 113.8152 -DE/DX = 0.0 ! ! A24 A(10,4,12) 108.4662 -DE/DX = 0.0 ! ! A25 A(1,11,13) 127.3328 -DE/DX = 0.0 ! ! A26 A(1,11,15) 110.837 -DE/DX = 0.0 ! ! A27 A(13,11,15) 121.8051 -DE/DX = 0.0 ! ! A28 A(4,12,14) 129.4094 -DE/DX = 0.0 ! ! A29 A(4,12,16) 108.4315 -DE/DX = 0.0 ! ! A30 A(14,12,16) 122.0963 -DE/DX = 0.0 ! ! A31 A(11,15,17) 116.6812 -DE/DX = 0.0 ! ! A32 A(12,16,21) 116.9698 -DE/DX = 0.0 ! ! A33 A(15,17,18) 102.5102 -DE/DX = 0.0 ! ! A34 A(15,17,19) 110.2945 -DE/DX = 0.0 ! ! A35 A(15,17,20) 108.7955 -DE/DX = 0.0 ! ! A36 A(18,17,19) 112.0489 -DE/DX = 0.0 ! ! A37 A(18,17,20) 112.1111 -DE/DX = 0.0 ! ! A38 A(19,17,20) 110.7485 -DE/DX = 0.0 ! ! A39 A(16,21,22) 110.2702 -DE/DX = 0.0 ! ! A40 A(16,21,23) 108.7682 -DE/DX = 0.0 ! ! A41 A(16,21,24) 102.5521 -DE/DX = 0.0 ! ! A42 A(22,21,23) 110.8197 -DE/DX = 0.0 ! ! A43 A(22,21,24) 112.0356 -DE/DX = 0.0 ! ! A44 A(23,21,24) 112.0577 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.7692 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -118.8767 -DE/DX = 0.0 ! ! D3 D(4,1,2,7) 115.8916 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) 112.6517 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) -5.4559 -DE/DX = 0.0 ! ! D6 D(5,1,2,7) -130.6875 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -122.4277 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) 119.4647 -DE/DX = 0.0 ! ! D9 D(11,1,2,7) -5.7669 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.7654 -DE/DX = 0.0 ! ! D11 D(2,1,4,10) 116.6836 -DE/DX = 0.0 ! ! D12 D(2,1,4,12) -116.3586 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -114.3494 -DE/DX = 0.0 ! ! D14 D(5,1,4,10) 1.5688 -DE/DX = 0.0 ! ! D15 D(5,1,4,12) 128.5265 -DE/DX = 0.0 ! ! D16 D(11,1,4,3) 120.5299 -DE/DX = 0.0 ! ! D17 D(11,1,4,10) -123.5518 -DE/DX = 0.0 ! ! D18 D(11,1,4,12) 3.4059 -DE/DX = 0.0 ! ! D19 D(2,1,11,13) -140.3398 -DE/DX = 0.0 ! ! D20 D(2,1,11,15) 37.8459 -DE/DX = 0.0 ! ! D21 D(4,1,11,13) 114.8051 -DE/DX = 0.0 ! ! D22 D(4,1,11,15) -67.0091 -DE/DX = 0.0 ! ! D23 D(5,1,11,13) -12.3621 -DE/DX = 0.0 ! ! D24 D(5,1,11,15) 165.8237 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.7727 -DE/DX = 0.0 ! ! D26 D(1,2,3,8) -116.5444 -DE/DX = 0.0 ! ! D27 D(1,2,3,9) 117.3734 -DE/DX = 0.0 ! ! D28 D(6,2,3,4) 118.0156 -DE/DX = 0.0 ! ! D29 D(6,2,3,8) 0.6984 -DE/DX = 0.0 ! ! D30 D(6,2,3,9) -125.3837 -DE/DX = 0.0 ! ! D31 D(7,2,3,4) -115.9311 -DE/DX = 0.0 ! ! D32 D(7,2,3,8) 126.7517 -DE/DX = 0.0 ! ! D33 D(7,2,3,9) 0.6696 -DE/DX = 0.0 ! ! D34 D(2,3,4,1) -0.7696 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -114.669 -DE/DX = 0.0 ! ! D36 D(2,3,4,12) 120.1698 -DE/DX = 0.0 ! ! D37 D(8,3,4,1) 117.3713 -DE/DX = 0.0 ! ! D38 D(8,3,4,10) 3.4719 -DE/DX = 0.0 ! ! D39 D(8,3,4,12) -121.6894 -DE/DX = 0.0 ! ! D40 D(9,3,4,1) -117.8719 -DE/DX = 0.0 ! ! D41 D(9,3,4,10) 128.2286 -DE/DX = 0.0 ! ! D42 D(9,3,4,12) 3.0674 -DE/DX = 0.0 ! ! D43 D(1,4,12,14) 113.1152 -DE/DX = 0.0 ! ! D44 D(1,4,12,16) -69.7683 -DE/DX = 0.0 ! ! D45 D(3,4,12,14) 9.7337 -DE/DX = 0.0 ! ! D46 D(3,4,12,16) -173.1498 -DE/DX = 0.0 ! ! D47 D(10,4,12,14) -118.341 -DE/DX = 0.0 ! ! D48 D(10,4,12,16) 58.7756 -DE/DX = 0.0 ! ! D49 D(1,11,15,17) -179.6887 -DE/DX = 0.0 ! ! D50 D(13,11,15,17) -1.3861 -DE/DX = 0.0 ! ! D51 D(4,12,16,21) -179.2445 -DE/DX = 0.0 ! ! D52 D(14,12,16,21) -1.8741 -DE/DX = 0.0 ! ! D53 D(11,15,17,18) -167.359 -DE/DX = 0.0 ! ! D54 D(11,15,17,19) -47.8849 -DE/DX = 0.0 ! ! D55 D(11,15,17,20) 73.7732 -DE/DX = 0.0 ! ! D56 D(12,16,21,22) -47.8672 -DE/DX = 0.0 ! ! D57 D(12,16,21,23) 73.8462 -DE/DX = 0.0 ! ! D58 D(12,16,21,24) -167.3377 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179605 -0.510873 0.092752 2 6 0 1.720644 -0.438332 -0.073685 3 6 0 1.662082 1.102842 -0.016931 4 6 0 0.123707 1.044175 0.170718 5 1 0 -0.345274 -0.894092 -0.812085 6 1 0 2.092860 -0.858156 -1.014301 7 1 0 2.283738 -0.896308 0.752928 8 1 0 1.987361 1.617838 -0.927062 9 1 0 2.199462 1.549320 0.834766 10 1 0 -0.452538 1.479840 -0.674640 11 6 0 -0.323408 -1.303861 1.272280 12 6 0 -0.357794 1.675504 1.452506 13 8 0 -1.277891 -2.042843 1.304476 14 8 0 0.249826 2.342422 2.253013 15 8 0 0.488118 -1.118776 2.368677 16 8 0 -1.707192 1.427246 1.580379 17 6 0 0.121875 -1.833746 3.579777 18 1 0 0.750739 -1.354221 4.337772 19 1 0 -0.945156 -1.704480 3.789179 20 1 0 0.366208 -2.892295 3.451683 21 6 0 -2.369043 1.972068 2.753052 22 1 0 -1.790551 1.745654 3.654592 23 1 0 -2.480802 3.052588 2.623945 24 1 0 -3.334637 1.454503 2.743477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551697 0.000000 3 C 2.194048 1.543330 0.000000 4 C 1.558005 2.192662 1.550888 0.000000 5 H 1.114040 2.240752 2.941003 2.223224 0.000000 6 H 2.237569 1.095242 2.241836 2.983404 2.446769 7 H 2.238698 1.100049 2.230636 2.961449 3.059572 8 H 2.973116 2.242148 1.095156 2.237726 3.429898 9 H 2.979060 2.237255 1.101593 2.237161 3.893336 10 H 2.225182 2.960279 2.246404 1.111977 2.380325 11 C 1.507693 2.595941 3.375864 2.631848 2.124374 12 C 2.630204 3.334286 2.562633 1.507779 3.425106 13 O 2.437109 3.669468 4.503876 3.574852 2.582486 14 O 3.579519 3.912726 2.946808 2.457093 4.497110 15 O 2.375828 2.819088 3.464809 3.105186 3.295796 16 O 3.086964 4.238675 3.742813 2.342238 3.601016 17 C 3.729969 4.225048 4.892044 4.461403 4.515488 18 H 4.365504 4.608744 5.082435 4.848691 5.285261 19 H 4.043929 4.861208 5.400484 4.668066 4.710437 20 H 4.121700 4.503849 5.447173 5.130238 4.762220 21 C 4.442724 5.525034 4.967729 3.707186 5.002071 22 H 4.654045 5.567615 5.080745 4.036562 5.385934 23 H 5.116929 6.092280 5.285757 4.103110 5.651820 24 H 4.820678 6.088931 5.719328 4.329849 5.205209 6 7 8 9 10 6 H 0.000000 7 H 1.777917 0.000000 8 H 2.479776 3.038279 0.000000 9 H 3.037491 2.448447 1.775872 0.000000 10 H 3.472844 3.895027 2.456801 3.052252 0.000000 11 C 3.356405 2.689431 4.325863 3.833658 3.399436 12 C 4.302357 3.752508 3.341470 2.633834 2.138226 13 O 4.259363 3.782057 5.389084 5.021578 4.124003 14 O 4.931107 4.108093 3.695528 2.538014 3.131856 15 O 3.753352 2.425776 4.538577 3.521408 4.110890 16 O 5.137686 4.691599 4.469151 3.979043 2.581092 17 C 5.093339 3.680152 5.975372 4.826653 5.423087 18 H 5.540040 3.925669 6.170968 4.774976 5.882521 19 H 5.746236 4.505300 6.471506 5.404109 5.505293 20 H 5.202313 3.865769 6.491753 5.471473 6.067327 21 C 6.489352 5.820347 5.713753 4.972903 3.957822 22 H 6.607516 5.656806 5.939740 4.889802 4.539074 23 H 7.032008 6.464931 5.884951 5.231238 4.179481 24 H 6.994784 6.407397 6.467085 5.854777 4.471091 11 12 13 14 15 11 C 0.000000 12 C 2.985010 0.000000 13 O 1.207547 3.833353 0.000000 14 O 3.819139 1.206149 4.739641 0.000000 15 O 1.376560 3.059892 2.259471 3.471319 0.000000 16 O 3.077130 1.377991 3.507412 2.262720 3.452974 17 C 2.409066 4.131610 2.679564 4.383726 1.453299 18 H 3.248626 4.328145 3.713546 4.273441 2.000435 19 H 2.623328 4.150823 2.529615 4.490569 2.101226 20 H 2.783611 5.038421 2.834630 5.371464 2.081618 21 C 4.136305 2.413398 4.405507 2.691779 4.226633 22 H 4.138534 2.628098 4.487602 2.546310 3.879545 23 H 5.045791 2.788511 5.399205 2.845744 5.126396 24 H 4.340564 3.252236 4.304922 3.725229 4.623386 16 17 18 19 20 16 O 0.000000 17 C 4.239947 0.000000 18 H 4.623980 1.095431 0.000000 19 H 3.907327 1.095041 1.816506 0.000000 20 H 5.143851 1.093908 1.816230 1.801245 0.000000 21 C 1.452597 4.623025 4.827894 4.076520 5.624207 22 H 2.100164 4.058950 4.066216 3.554748 5.118921 23 H 2.080682 5.618168 5.727131 5.132804 6.643212 24 H 2.000528 4.843496 5.207782 4.096619 5.752605 21 22 23 24 21 C 0.000000 22 H 1.094847 0.000000 23 H 1.093931 1.801876 0.000000 24 H 1.095599 1.816343 1.815819 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.028659 -0.820939 0.852902 2 6 0 1.705893 -1.812703 -0.129708 3 6 0 0.333571 -2.439102 -0.455627 4 6 0 -0.358723 -1.440135 0.507725 5 1 0 1.301911 -0.998130 1.918276 6 1 0 2.429324 -2.488458 0.338863 7 1 0 2.194053 -1.330316 -0.989423 8 1 0 0.220160 -3.491350 -0.174061 9 1 0 0.021992 -2.334843 -1.507081 10 1 0 -0.829825 -1.918437 1.394169 11 6 0 1.246977 0.644149 0.571849 12 6 0 -1.384027 -0.560164 -0.161455 13 8 0 1.442560 1.522981 1.376567 14 8 0 -1.843910 -0.630222 -1.274286 15 8 0 1.238081 0.889536 -0.782634 16 8 0 -1.813534 0.379391 0.750476 17 6 0 1.445213 2.266819 -1.197683 18 1 0 1.165836 2.240122 -2.256552 19 1 0 0.801961 2.938531 -0.619630 20 1 0 2.499307 2.522802 -1.056286 21 6 0 -2.824672 1.320182 0.300421 22 1 0 -2.544980 1.742019 -0.670411 23 1 0 -3.785220 0.800629 0.236422 24 1 0 -2.817432 2.075318 1.094180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0531767 0.9036022 0.6470663 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18467 -1.18251 -1.13636 -1.12234 -1.11795 Alpha occ. eigenvalues -- -0.97769 -0.96666 -0.89309 -0.88582 -0.78899 Alpha occ. eigenvalues -- -0.77930 -0.70632 -0.67058 -0.65481 -0.62573 Alpha occ. eigenvalues -- -0.61948 -0.60475 -0.59685 -0.58545 -0.55150 Alpha occ. eigenvalues -- -0.54159 -0.52936 -0.51909 -0.51389 -0.49552 Alpha occ. eigenvalues -- -0.48893 -0.47947 -0.45961 -0.45208 -0.44071 Alpha occ. eigenvalues -- -0.41811 -0.41749 -0.40781 -0.39964 Alpha virt. eigenvalues -- 0.01472 0.02452 0.04020 0.04439 0.09053 Alpha virt. eigenvalues -- 0.10038 0.10436 0.10751 0.11527 0.12811 Alpha virt. eigenvalues -- 0.13186 0.15992 0.16512 0.17450 0.17981 Alpha virt. eigenvalues -- 0.18888 0.19049 0.19083 0.19162 0.19343 Alpha virt. eigenvalues -- 0.19366 0.20662 0.20754 0.20890 0.21687 Alpha virt. eigenvalues -- 0.21949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.194109 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.250581 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.251855 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.191590 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.822901 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856675 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 24 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.837278 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855828 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.831211 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.824599 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.390010 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.387738 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 24 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.501846 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.496399 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.428801 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.438056 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.176522 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841128 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.848367 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.854787 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.174301 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.849521 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.855189 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840710 Mulliken charges: 1 1 C -0.194109 2 C -0.250581 3 C -0.251855 4 C -0.191590 5 H 0.177099 6 H 0.143325 7 H 0.162722 8 H 0.144172 9 H 0.168789 10 H 0.175401 11 C 0.609990 12 C 0.612262 13 O -0.501846 14 O -0.496399 15 O -0.428801 16 O -0.438056 17 C -0.176522 18 H 0.158872 19 H 0.151633 20 H 0.145213 21 C -0.174301 22 H 0.150479 23 H 0.144811 24 H 0.159290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017010 2 C 0.055466 3 C 0.061106 4 C -0.016189 11 C 0.609990 12 C 0.612262 13 O -0.501846 14 O -0.496399 15 O -0.428801 16 O -0.438056 17 C 0.279196 21 C 0.280280 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2758 Y= -0.7182 Z= -0.2102 Tot= 0.7975 N-N= 4.554095244613D+02 E-N=-8.234814181357D+02 KE=-4.144900797720D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C8H12O4|PTH115|09-Feb-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,0.1796049374,-0.5108731616,0.0927519481|C,1.720643 7848,-0.4383317922,-0.0736850703|C,1.6620824117,1.1028419909,-0.016931 0201|C,0.1237066806,1.0441754453,0.1707181482|H,-0.3452743769,-0.89409 2307,-0.8120847302|H,2.0928596616,-0.8581561361,-1.0143005868|H,2.2837 384371,-0.8963076796,0.7529282524|H,1.9873609242,1.6178384116,-0.92706 24194|H,2.1994616031,1.5493197798,0.8347661362|H,-0.4525382983,1.47983 9665,-0.6746404725|C,-0.3234079042,-1.3038611905,1.2722797235|C,-0.357 7940603,1.6755044268,1.4525056199|O,-1.2778913697,-2.0428426936,1.3044 762865|O,0.2498260389,2.342422499,2.2530132403|O,0.4881181216,-1.11877 61972,2.3686768167|O,-1.7071920918,1.4272462089,1.580379392|C,0.121875 4178,-1.8337455883,3.5797773325|H,0.7507386798,-1.3542205963,4.3377717 898|H,-0.94515613,-1.7044799846,3.7891794571|H,0.366207823,-2.89229531 59,3.4516832883|C,-2.369042537,1.9720676988,2.7530521264|H,-1.79055095 97,1.7456541064,3.6545920855|H,-2.4808024198,3.0525884551,2.6239447823 |H,-3.3346366241,1.4545032351,2.7434765136||Version=EM64W-G09RevD.01|S tate=1-A|HF=-0.2698201|RMSD=4.371e-009|RMSF=8.044e-006|Dipole=0.262045 9,0.0517453,-0.1646243|PG=C01 [X(C8H12O4)]||@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 17 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 18:46:03 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/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=3900000,70=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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1796049374,-0.5108731616,0.0927519481 C,0,1.7206437848,-0.4383317922,-0.0736850703 C,0,1.6620824117,1.1028419909,-0.0169310201 C,0,0.1237066806,1.0441754453,0.1707181482 H,0,-0.3452743769,-0.894092307,-0.8120847302 H,0,2.0928596616,-0.8581561361,-1.0143005868 H,0,2.2837384371,-0.8963076796,0.7529282524 H,0,1.9873609242,1.6178384116,-0.9270624194 H,0,2.1994616031,1.5493197798,0.8347661362 H,0,-0.4525382983,1.479839665,-0.6746404725 C,0,-0.3234079042,-1.3038611905,1.2722797235 C,0,-0.3577940603,1.6755044268,1.4525056199 O,0,-1.2778913697,-2.0428426936,1.3044762865 O,0,0.2498260389,2.342422499,2.2530132403 O,0,0.4881181216,-1.1187761972,2.3686768167 O,0,-1.7071920918,1.4272462089,1.580379392 C,0,0.1218754178,-1.8337455883,3.5797773325 H,0,0.7507386798,-1.3542205963,4.3377717898 H,0,-0.94515613,-1.7044799846,3.7891794571 H,0,0.366207823,-2.8922953159,3.4516832883 C,0,-2.369042537,1.9720676988,2.7530521264 H,0,-1.7905509597,1.7456541064,3.6545920855 H,0,-2.4808024198,3.0525884551,2.6239447823 H,0,-3.3346366241,1.4545032351,2.7434765136 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5517 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.558 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.114 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5077 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5433 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0952 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.1 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5509 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0952 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.1016 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.112 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.5078 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.2075 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.3766 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.2061 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.378 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.4533 calculate D2E/DX2 analytically ! ! R18 R(16,21) 1.4526 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0954 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.095 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0939 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.0948 calculate D2E/DX2 analytically ! ! R23 R(21,23) 1.0939 calculate D2E/DX2 analytically ! ! R24 R(21,24) 1.0956 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 89.6756 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 113.383 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 116.0938 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.5356 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 118.2841 calculate D2E/DX2 analytically ! ! A6 A(5,1,11) 107.2961 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 90.2897 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 114.3124 calculate D2E/DX2 analytically ! ! A9 A(1,2,7) 114.0983 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 115.2937 calculate D2E/DX2 analytically ! ! A11 A(3,2,7) 114.0499 calculate D2E/DX2 analytically ! ! A12 A(6,2,7) 108.1678 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 90.2471 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 115.3256 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 114.4977 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 114.391 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 113.9331 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 107.8812 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 89.7773 calculate D2E/DX2 analytically ! ! A20 A(1,4,10) 111.8142 calculate D2E/DX2 analytically ! ! A21 A(1,4,12) 118.1589 calculate D2E/DX2 analytically ! ! A22 A(3,4,10) 114.031 calculate D2E/DX2 analytically ! ! A23 A(3,4,12) 113.8152 calculate D2E/DX2 analytically ! ! A24 A(10,4,12) 108.4662 calculate D2E/DX2 analytically ! ! A25 A(1,11,13) 127.3328 calculate D2E/DX2 analytically ! ! A26 A(1,11,15) 110.837 calculate D2E/DX2 analytically ! ! A27 A(13,11,15) 121.8051 calculate D2E/DX2 analytically ! ! A28 A(4,12,14) 129.4094 calculate D2E/DX2 analytically ! ! A29 A(4,12,16) 108.4315 calculate D2E/DX2 analytically ! ! A30 A(14,12,16) 122.0963 calculate D2E/DX2 analytically ! ! A31 A(11,15,17) 116.6812 calculate D2E/DX2 analytically ! ! A32 A(12,16,21) 116.9698 calculate D2E/DX2 analytically ! ! A33 A(15,17,18) 102.5102 calculate D2E/DX2 analytically ! ! A34 A(15,17,19) 110.2945 calculate D2E/DX2 analytically ! ! A35 A(15,17,20) 108.7955 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 112.0489 calculate D2E/DX2 analytically ! ! A37 A(18,17,20) 112.1111 calculate D2E/DX2 analytically ! ! A38 A(19,17,20) 110.7485 calculate D2E/DX2 analytically ! ! A39 A(16,21,22) 110.2702 calculate D2E/DX2 analytically ! ! A40 A(16,21,23) 108.7682 calculate D2E/DX2 analytically ! ! A41 A(16,21,24) 102.5521 calculate D2E/DX2 analytically ! ! A42 A(22,21,23) 110.8197 calculate D2E/DX2 analytically ! ! A43 A(22,21,24) 112.0356 calculate D2E/DX2 analytically ! ! A44 A(23,21,24) 112.0577 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.7692 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -118.8767 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,7) 115.8916 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,3) 112.6517 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) -5.4559 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,7) -130.6875 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -122.4277 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,6) 119.4647 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,7) -5.7669 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.7654 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,10) 116.6836 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,12) -116.3586 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -114.3494 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,10) 1.5688 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,12) 128.5265 calculate D2E/DX2 analytically ! ! D16 D(11,1,4,3) 120.5299 calculate D2E/DX2 analytically ! ! D17 D(11,1,4,10) -123.5518 calculate D2E/DX2 analytically ! ! D18 D(11,1,4,12) 3.4059 calculate D2E/DX2 analytically ! ! D19 D(2,1,11,13) -140.3398 calculate D2E/DX2 analytically ! ! D20 D(2,1,11,15) 37.8459 calculate D2E/DX2 analytically ! ! D21 D(4,1,11,13) 114.8051 calculate D2E/DX2 analytically ! ! D22 D(4,1,11,15) -67.0091 calculate D2E/DX2 analytically ! ! D23 D(5,1,11,13) -12.3621 calculate D2E/DX2 analytically ! ! D24 D(5,1,11,15) 165.8237 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.7727 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,8) -116.5444 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,9) 117.3734 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,4) 118.0156 calculate D2E/DX2 analytically ! ! D29 D(6,2,3,8) 0.6984 calculate D2E/DX2 analytically ! ! D30 D(6,2,3,9) -125.3837 calculate D2E/DX2 analytically ! ! D31 D(7,2,3,4) -115.9311 calculate D2E/DX2 analytically ! ! D32 D(7,2,3,8) 126.7517 calculate D2E/DX2 analytically ! ! D33 D(7,2,3,9) 0.6696 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,1) -0.7696 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -114.669 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,12) 120.1698 calculate D2E/DX2 analytically ! ! D37 D(8,3,4,1) 117.3713 calculate D2E/DX2 analytically ! ! D38 D(8,3,4,10) 3.4719 calculate D2E/DX2 analytically ! ! D39 D(8,3,4,12) -121.6894 calculate D2E/DX2 analytically ! ! D40 D(9,3,4,1) -117.8719 calculate D2E/DX2 analytically ! ! D41 D(9,3,4,10) 128.2286 calculate D2E/DX2 analytically ! ! D42 D(9,3,4,12) 3.0674 calculate D2E/DX2 analytically ! ! D43 D(1,4,12,14) 113.1152 calculate D2E/DX2 analytically ! ! D44 D(1,4,12,16) -69.7683 calculate D2E/DX2 analytically ! ! D45 D(3,4,12,14) 9.7337 calculate D2E/DX2 analytically ! ! D46 D(3,4,12,16) -173.1498 calculate D2E/DX2 analytically ! ! D47 D(10,4,12,14) -118.341 calculate D2E/DX2 analytically ! ! D48 D(10,4,12,16) 58.7756 calculate D2E/DX2 analytically ! ! D49 D(1,11,15,17) -179.6887 calculate D2E/DX2 analytically ! ! D50 D(13,11,15,17) -1.3861 calculate D2E/DX2 analytically ! ! D51 D(4,12,16,21) -179.2445 calculate D2E/DX2 analytically ! ! D52 D(14,12,16,21) -1.8741 calculate D2E/DX2 analytically ! ! D53 D(11,15,17,18) -167.359 calculate D2E/DX2 analytically ! ! D54 D(11,15,17,19) -47.8849 calculate D2E/DX2 analytically ! ! D55 D(11,15,17,20) 73.7732 calculate D2E/DX2 analytically ! ! D56 D(12,16,21,22) -47.8672 calculate D2E/DX2 analytically ! ! D57 D(12,16,21,23) 73.8462 calculate D2E/DX2 analytically ! ! D58 D(12,16,21,24) -167.3377 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 0.179605 -0.510873 0.092752 2 6 0 1.720644 -0.438332 -0.073685 3 6 0 1.662082 1.102842 -0.016931 4 6 0 0.123707 1.044175 0.170718 5 1 0 -0.345274 -0.894092 -0.812085 6 1 0 2.092860 -0.858156 -1.014301 7 1 0 2.283738 -0.896308 0.752928 8 1 0 1.987361 1.617838 -0.927062 9 1 0 2.199462 1.549320 0.834766 10 1 0 -0.452538 1.479840 -0.674640 11 6 0 -0.323408 -1.303861 1.272280 12 6 0 -0.357794 1.675504 1.452506 13 8 0 -1.277891 -2.042843 1.304476 14 8 0 0.249826 2.342422 2.253013 15 8 0 0.488118 -1.118776 2.368677 16 8 0 -1.707192 1.427246 1.580379 17 6 0 0.121875 -1.833746 3.579777 18 1 0 0.750739 -1.354221 4.337772 19 1 0 -0.945156 -1.704480 3.789179 20 1 0 0.366208 -2.892295 3.451683 21 6 0 -2.369043 1.972068 2.753052 22 1 0 -1.790551 1.745654 3.654592 23 1 0 -2.480802 3.052588 2.623945 24 1 0 -3.334637 1.454503 2.743477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551697 0.000000 3 C 2.194048 1.543330 0.000000 4 C 1.558005 2.192662 1.550888 0.000000 5 H 1.114040 2.240752 2.941003 2.223224 0.000000 6 H 2.237569 1.095242 2.241836 2.983404 2.446769 7 H 2.238698 1.100049 2.230636 2.961449 3.059572 8 H 2.973116 2.242148 1.095156 2.237726 3.429898 9 H 2.979060 2.237255 1.101593 2.237161 3.893336 10 H 2.225182 2.960279 2.246404 1.111977 2.380325 11 C 1.507693 2.595941 3.375864 2.631848 2.124374 12 C 2.630204 3.334286 2.562633 1.507779 3.425106 13 O 2.437109 3.669468 4.503876 3.574852 2.582486 14 O 3.579519 3.912726 2.946808 2.457093 4.497110 15 O 2.375828 2.819088 3.464809 3.105186 3.295796 16 O 3.086964 4.238675 3.742813 2.342238 3.601016 17 C 3.729969 4.225048 4.892044 4.461403 4.515488 18 H 4.365504 4.608744 5.082435 4.848691 5.285261 19 H 4.043929 4.861208 5.400484 4.668066 4.710437 20 H 4.121700 4.503849 5.447173 5.130238 4.762220 21 C 4.442724 5.525034 4.967729 3.707186 5.002071 22 H 4.654045 5.567615 5.080745 4.036562 5.385934 23 H 5.116929 6.092280 5.285757 4.103110 5.651820 24 H 4.820678 6.088931 5.719328 4.329849 5.205209 6 7 8 9 10 6 H 0.000000 7 H 1.777917 0.000000 8 H 2.479776 3.038279 0.000000 9 H 3.037491 2.448447 1.775872 0.000000 10 H 3.472844 3.895027 2.456801 3.052252 0.000000 11 C 3.356405 2.689431 4.325863 3.833658 3.399436 12 C 4.302357 3.752508 3.341470 2.633834 2.138226 13 O 4.259363 3.782057 5.389084 5.021578 4.124003 14 O 4.931107 4.108093 3.695528 2.538014 3.131856 15 O 3.753352 2.425776 4.538577 3.521408 4.110890 16 O 5.137686 4.691599 4.469151 3.979043 2.581092 17 C 5.093339 3.680152 5.975372 4.826653 5.423087 18 H 5.540040 3.925669 6.170968 4.774976 5.882521 19 H 5.746236 4.505300 6.471506 5.404109 5.505293 20 H 5.202313 3.865769 6.491753 5.471473 6.067327 21 C 6.489352 5.820347 5.713753 4.972903 3.957822 22 H 6.607516 5.656806 5.939740 4.889802 4.539074 23 H 7.032008 6.464931 5.884951 5.231238 4.179481 24 H 6.994784 6.407397 6.467085 5.854777 4.471091 11 12 13 14 15 11 C 0.000000 12 C 2.985010 0.000000 13 O 1.207547 3.833353 0.000000 14 O 3.819139 1.206149 4.739641 0.000000 15 O 1.376560 3.059892 2.259471 3.471319 0.000000 16 O 3.077130 1.377991 3.507412 2.262720 3.452974 17 C 2.409066 4.131610 2.679564 4.383726 1.453299 18 H 3.248626 4.328145 3.713546 4.273441 2.000435 19 H 2.623328 4.150823 2.529615 4.490569 2.101226 20 H 2.783611 5.038421 2.834630 5.371464 2.081618 21 C 4.136305 2.413398 4.405507 2.691779 4.226633 22 H 4.138534 2.628098 4.487602 2.546310 3.879545 23 H 5.045791 2.788511 5.399205 2.845744 5.126396 24 H 4.340564 3.252236 4.304922 3.725229 4.623386 16 17 18 19 20 16 O 0.000000 17 C 4.239947 0.000000 18 H 4.623980 1.095431 0.000000 19 H 3.907327 1.095041 1.816506 0.000000 20 H 5.143851 1.093908 1.816230 1.801245 0.000000 21 C 1.452597 4.623025 4.827894 4.076520 5.624207 22 H 2.100164 4.058950 4.066216 3.554748 5.118921 23 H 2.080682 5.618168 5.727131 5.132804 6.643212 24 H 2.000528 4.843496 5.207782 4.096619 5.752605 21 22 23 24 21 C 0.000000 22 H 1.094847 0.000000 23 H 1.093931 1.801876 0.000000 24 H 1.095599 1.816343 1.815819 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 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 1.028659 -0.820939 0.852902 2 6 0 1.705893 -1.812703 -0.129708 3 6 0 0.333571 -2.439102 -0.455627 4 6 0 -0.358723 -1.440135 0.507725 5 1 0 1.301911 -0.998130 1.918276 6 1 0 2.429324 -2.488458 0.338863 7 1 0 2.194053 -1.330316 -0.989423 8 1 0 0.220160 -3.491350 -0.174061 9 1 0 0.021992 -2.334843 -1.507081 10 1 0 -0.829825 -1.918437 1.394169 11 6 0 1.246977 0.644149 0.571849 12 6 0 -1.384027 -0.560164 -0.161455 13 8 0 1.442560 1.522981 1.376567 14 8 0 -1.843910 -0.630222 -1.274286 15 8 0 1.238081 0.889536 -0.782634 16 8 0 -1.813534 0.379391 0.750476 17 6 0 1.445213 2.266819 -1.197683 18 1 0 1.165836 2.240122 -2.256552 19 1 0 0.801961 2.938531 -0.619630 20 1 0 2.499307 2.522802 -1.056286 21 6 0 -2.824672 1.320182 0.300421 22 1 0 -2.544980 1.742019 -0.670411 23 1 0 -3.785220 0.800629 0.236422 24 1 0 -2.817432 2.075318 1.094180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0531767 0.9036022 0.6470663 Standard basis: VSTO-6G (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 360 primitive gaussians, 60 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4095244613 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= 60 RedAO= F EigKep= 0.00D+00 NBF= 60 NBsUse= 60 1.00D-04 EigRej= 0.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-prod.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=914545. 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(RPM6) = -0.269820148563 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -V/T= 0.9935 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 60 NOA= 34 NOB= 34 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 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=893043. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 75 RMS=1.86D-01 Max=1.58D+00 NDo= 75 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 75 RMS=2.71D-02 Max=1.54D-01 NDo= 75 LinEq1: Iter= 2 NonCon= 75 RMS=4.63D-03 Max=2.51D-02 NDo= 75 LinEq1: Iter= 3 NonCon= 75 RMS=6.11D-04 Max=4.35D-03 NDo= 75 LinEq1: Iter= 4 NonCon= 75 RMS=9.61D-05 Max=5.40D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 75 RMS=2.09D-05 Max=1.29D-04 NDo= 75 LinEq1: Iter= 6 NonCon= 74 RMS=4.64D-06 Max=2.36D-05 NDo= 75 LinEq1: Iter= 7 NonCon= 36 RMS=9.21D-07 Max=4.15D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 8 RMS=1.51D-07 Max=8.84D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 3 RMS=1.94D-08 Max=1.02D-07 NDo= 75 LinEq1: Iter= 10 NonCon= 0 RMS=2.23D-09 Max=1.22D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 72.23 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18467 -1.18251 -1.13636 -1.12234 -1.11795 Alpha occ. eigenvalues -- -0.97769 -0.96666 -0.89309 -0.88582 -0.78899 Alpha occ. eigenvalues -- -0.77930 -0.70632 -0.67058 -0.65481 -0.62573 Alpha occ. eigenvalues -- -0.61948 -0.60475 -0.59685 -0.58545 -0.55150 Alpha occ. eigenvalues -- -0.54159 -0.52936 -0.51909 -0.51389 -0.49552 Alpha occ. eigenvalues -- -0.48893 -0.47947 -0.45961 -0.45208 -0.44071 Alpha occ. eigenvalues -- -0.41811 -0.41749 -0.40781 -0.39964 Alpha virt. eigenvalues -- 0.01472 0.02452 0.04020 0.04439 0.09053 Alpha virt. eigenvalues -- 0.10038 0.10436 0.10751 0.11527 0.12811 Alpha virt. eigenvalues -- 0.13186 0.15992 0.16512 0.17450 0.17981 Alpha virt. eigenvalues -- 0.18888 0.19049 0.19083 0.19162 0.19343 Alpha virt. eigenvalues -- 0.19366 0.20662 0.20754 0.20890 0.21687 Alpha virt. eigenvalues -- 0.21949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.194109 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.250581 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.251855 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.191590 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.822901 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856675 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 24 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.837278 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855828 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.831211 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.824599 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.390010 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.387738 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 24 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.501846 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.496399 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.428801 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.438056 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.176522 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841128 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.848367 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.854787 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.174301 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.849521 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.855189 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840710 Mulliken charges: 1 1 C -0.194109 2 C -0.250581 3 C -0.251855 4 C -0.191590 5 H 0.177099 6 H 0.143325 7 H 0.162722 8 H 0.144172 9 H 0.168789 10 H 0.175401 11 C 0.609990 12 C 0.612262 13 O -0.501846 14 O -0.496399 15 O -0.428801 16 O -0.438056 17 C -0.176522 18 H 0.158872 19 H 0.151633 20 H 0.145213 21 C -0.174301 22 H 0.150479 23 H 0.144811 24 H 0.159290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017010 2 C 0.055466 3 C 0.061106 4 C -0.016189 11 C 0.609990 12 C 0.612262 13 O -0.501846 14 O -0.496399 15 O -0.428801 16 O -0.438056 17 C 0.279196 21 C 0.280280 APT charges: 1 1 C -0.296379 2 C -0.231847 3 C -0.233720 4 C -0.296572 5 H 0.152384 6 H 0.144236 7 H 0.161237 8 H 0.144390 9 H 0.170024 10 H 0.161568 11 C 1.320667 12 C 1.324663 13 O -0.799430 14 O -0.784069 15 O -0.784564 16 O -0.804611 17 C -0.100901 18 H 0.150467 19 H 0.141975 20 H 0.136171 21 C -0.106152 22 H 0.140797 23 H 0.137012 24 H 0.152632 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.143995 2 C 0.073626 3 C 0.080694 4 C -0.135004 11 C 1.320667 12 C 1.324663 13 O -0.799430 14 O -0.784069 15 O -0.784564 16 O -0.804611 17 C 0.327712 21 C 0.324290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2758 Y= -0.7182 Z= -0.2102 Tot= 0.7975 N-N= 4.554095244613D+02 E-N=-8.234814181321D+02 KE=-4.144900797660D+01 Exact polarizability: 59.874 -4.853 77.501 5.318 8.000 79.302 Approx polarizability: 37.541 -3.056 53.864 5.608 9.524 68.820 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 --- -1.0695 -0.8159 -0.1086 0.0374 0.2177 0.3288 Low frequencies --- 29.0466 31.2577 36.2976 Diagonal vibrational polarizability: 86.5073113 42.3739766 26.4625367 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 -- 29.0466 31.2575 36.2975 Red. masses -- 3.1085 1.2462 1.0585 Frc consts -- 0.0015 0.0007 0.0008 IR Inten -- 0.5946 0.2522 0.1484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 2 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 3 6 -0.02 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 4 6 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 0.01 0.02 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.01 6 1 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.02 7 1 -0.01 0.00 -0.02 0.00 0.01 0.00 0.01 0.00 0.02 8 1 -0.02 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 9 1 -0.02 0.02 0.00 0.01 0.00 -0.01 0.02 0.01 0.00 10 1 0.01 0.02 0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.01 11 6 -0.01 0.02 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.01 12 6 -0.01 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 13 8 -0.16 0.05 -0.03 0.01 -0.01 0.02 0.03 -0.01 0.01 14 8 0.05 0.09 -0.01 -0.04 -0.05 0.01 0.02 0.01 -0.02 15 8 0.16 -0.03 -0.04 -0.03 0.01 0.01 -0.03 0.00 0.01 16 8 -0.08 -0.06 0.07 0.05 0.03 -0.03 0.00 0.00 -0.01 17 6 0.19 -0.04 -0.05 -0.05 0.02 0.03 -0.01 0.00 0.00 18 1 0.27 -0.06 -0.07 0.16 -0.02 -0.02 -0.51 0.11 0.13 19 1 0.15 -0.02 -0.12 -0.22 -0.03 -0.10 0.39 0.09 0.34 20 1 0.18 -0.03 0.02 -0.10 0.12 0.23 0.10 -0.21 -0.48 21 6 -0.12 -0.08 0.12 0.04 0.03 -0.02 -0.01 -0.01 -0.01 22 1 -0.40 -0.36 -0.08 -0.23 -0.33 -0.26 -0.13 -0.16 -0.11 23 1 -0.18 -0.04 0.55 -0.04 0.13 0.48 -0.04 0.03 0.20 24 1 0.17 0.13 -0.09 0.40 0.30 -0.29 0.14 0.11 -0.12 4 5 6 A A A Frequencies -- 45.1730 66.1709 73.4386 Red. masses -- 5.5981 3.2964 3.9724 Frc consts -- 0.0067 0.0085 0.0126 IR Inten -- 3.8760 0.4241 0.1139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 0.04 0.01 -0.07 0.06 -0.04 -0.05 2 6 0.00 -0.05 0.10 -0.08 0.01 -0.15 -0.05 -0.03 -0.12 3 6 -0.01 0.01 0.04 -0.10 -0.08 0.12 -0.07 -0.12 0.12 4 6 -0.01 0.05 0.00 0.00 0.03 0.08 0.01 -0.02 0.08 5 1 -0.06 0.03 0.06 0.15 -0.03 -0.10 0.16 -0.06 -0.08 6 1 -0.06 -0.08 0.16 0.05 0.07 -0.26 0.07 0.02 -0.22 7 1 0.07 -0.09 0.12 -0.27 0.01 -0.26 -0.22 -0.03 -0.22 8 1 -0.07 0.02 0.04 -0.03 -0.04 0.29 0.00 -0.08 0.27 9 1 0.05 0.02 0.02 -0.25 -0.24 0.15 -0.20 -0.26 0.14 10 1 -0.06 0.07 -0.01 0.03 0.14 0.16 0.01 0.09 0.13 11 6 0.08 -0.02 0.00 0.07 0.02 -0.02 -0.03 -0.02 -0.02 12 6 0.04 0.08 -0.04 -0.01 -0.02 0.03 0.08 0.02 0.02 13 8 0.30 -0.04 -0.04 0.13 -0.03 0.03 -0.18 -0.01 0.01 14 8 0.20 0.20 -0.12 0.00 -0.10 0.03 0.22 0.12 -0.04 15 8 -0.14 -0.02 0.00 0.03 0.10 0.00 0.03 -0.01 -0.01 16 8 -0.14 -0.07 0.03 -0.06 0.02 -0.03 0.00 -0.04 0.04 17 6 -0.14 -0.03 -0.03 0.11 0.12 0.09 -0.18 0.03 0.01 18 1 0.14 -0.14 -0.11 0.13 0.20 0.08 -0.26 0.03 0.03 19 1 -0.38 -0.07 -0.25 0.14 0.11 0.12 -0.22 -0.06 0.08 20 1 -0.21 0.11 0.24 0.12 0.05 0.12 -0.20 0.15 -0.07 21 6 -0.17 -0.10 0.03 -0.12 -0.08 -0.11 0.14 0.08 -0.03 22 1 -0.28 -0.20 -0.05 -0.14 -0.12 -0.13 0.22 0.01 -0.04 23 1 -0.17 -0.10 0.20 -0.08 -0.15 -0.08 0.07 0.19 -0.04 24 1 -0.08 -0.01 -0.05 -0.18 -0.02 -0.16 0.20 0.11 -0.06 7 8 9 A A A Frequencies -- 125.1018 161.9755 171.2328 Red. masses -- 3.7964 3.5025 3.8316 Frc consts -- 0.0350 0.0541 0.0662 IR Inten -- 6.6136 5.0270 2.1832 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.01 -0.05 0.02 -0.03 0.01 0.01 -0.01 2 6 0.01 -0.08 0.00 0.00 -0.12 0.15 0.02 -0.08 0.09 3 6 -0.04 0.05 -0.04 0.00 -0.13 0.13 0.00 0.05 -0.05 4 6 0.03 0.07 -0.01 -0.04 0.00 -0.05 0.00 0.01 0.00 5 1 0.07 -0.07 0.01 -0.13 0.12 0.01 -0.04 0.08 0.01 6 1 -0.06 -0.15 0.00 -0.05 -0.07 0.29 -0.12 -0.15 0.21 7 1 0.07 -0.10 0.02 0.07 -0.24 0.12 0.19 -0.17 0.15 8 1 -0.13 0.05 -0.08 -0.03 -0.09 0.26 -0.11 0.03 -0.18 9 1 -0.02 0.12 -0.04 0.08 -0.27 0.09 0.07 0.19 -0.06 10 1 0.01 0.07 -0.02 -0.09 0.10 -0.02 0.07 -0.04 0.01 11 6 0.09 -0.04 0.03 -0.01 0.00 -0.09 0.08 -0.01 -0.07 12 6 0.04 0.09 0.01 0.00 -0.01 -0.12 -0.08 -0.05 0.06 13 8 -0.05 -0.02 0.04 -0.02 -0.01 -0.07 0.05 -0.01 -0.06 14 8 -0.04 0.00 0.04 -0.05 0.01 -0.09 -0.05 -0.04 0.05 15 8 0.21 -0.08 0.02 0.04 0.08 -0.08 0.19 0.03 -0.06 16 8 0.09 0.18 -0.06 0.12 0.00 -0.07 -0.21 -0.13 0.08 17 6 -0.19 -0.02 0.01 0.00 0.15 0.09 -0.08 0.12 0.07 18 1 -0.35 -0.07 0.05 -0.03 0.28 0.10 -0.18 0.20 0.09 19 1 -0.26 -0.18 0.11 0.00 0.06 0.20 -0.13 -0.05 0.21 20 1 -0.23 0.22 -0.15 -0.01 0.15 0.10 -0.11 0.28 -0.01 21 6 -0.17 -0.08 -0.03 0.00 -0.02 0.18 0.07 0.08 -0.10 22 1 -0.30 -0.01 -0.04 -0.13 0.15 0.21 0.26 -0.07 -0.11 23 1 -0.04 -0.32 -0.01 0.03 -0.07 0.21 -0.05 0.31 -0.15 24 1 -0.34 -0.08 -0.03 0.03 -0.13 0.29 0.17 0.15 -0.16 10 11 12 A A A Frequencies -- 204.5755 282.6320 290.0424 Red. masses -- 3.8725 4.2353 4.2666 Frc consts -- 0.0955 0.1993 0.2115 IR Inten -- 2.5868 11.1540 17.6140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.01 -0.05 0.00 -0.03 0.15 -0.01 -0.10 2 6 -0.03 0.13 -0.07 0.06 0.05 0.01 0.08 -0.19 0.03 3 6 0.01 -0.04 0.07 0.13 -0.14 0.07 0.00 -0.04 0.03 4 6 -0.04 0.03 -0.04 -0.01 -0.07 -0.10 0.09 0.11 -0.05 5 1 -0.09 -0.04 0.00 -0.12 0.00 -0.01 0.14 0.00 -0.09 6 1 0.12 0.23 -0.16 0.18 0.18 0.02 -0.06 -0.25 0.17 7 1 -0.20 0.21 -0.12 -0.04 0.08 -0.03 0.21 -0.36 0.02 8 1 0.13 -0.01 0.24 0.25 -0.10 0.29 -0.15 0.00 0.10 9 1 -0.04 -0.24 0.07 0.14 -0.38 0.05 0.05 -0.06 0.02 10 1 -0.08 0.08 -0.03 -0.03 -0.07 -0.10 0.11 0.19 0.01 11 6 0.06 0.05 0.10 -0.02 0.00 -0.01 0.06 0.04 0.02 12 6 -0.06 -0.04 -0.12 -0.01 0.01 0.02 0.01 0.05 -0.03 13 8 0.11 0.04 0.10 0.02 -0.04 0.03 -0.09 -0.10 0.21 14 8 -0.09 -0.05 -0.11 -0.20 0.27 0.08 -0.07 -0.02 0.00 15 8 0.18 -0.03 0.09 0.04 0.01 0.00 -0.10 0.13 0.06 16 8 -0.05 -0.10 -0.06 0.04 0.00 0.10 -0.08 -0.02 0.00 17 6 -0.08 -0.07 -0.11 -0.01 0.00 -0.03 0.02 0.03 -0.20 18 1 -0.17 -0.27 -0.08 -0.02 -0.03 -0.03 0.07 -0.20 -0.22 19 1 -0.14 -0.09 -0.15 -0.02 0.00 -0.04 0.04 0.19 -0.39 20 1 -0.11 0.13 -0.24 -0.01 0.04 -0.06 0.04 -0.02 -0.23 21 6 0.04 0.06 0.12 0.03 -0.11 -0.16 -0.02 0.05 0.01 22 1 0.02 0.15 0.15 0.11 -0.28 -0.22 0.01 0.05 0.01 23 1 -0.03 0.18 0.12 0.07 -0.19 -0.20 -0.05 0.12 0.00 24 1 0.18 -0.04 0.21 -0.12 0.03 -0.31 0.04 0.04 0.02 13 14 15 A A A Frequencies -- 313.4386 365.1581 453.0485 Red. masses -- 4.2891 5.6015 5.6901 Frc consts -- 0.2483 0.4401 0.6881 IR Inten -- 10.9155 10.8381 10.1012 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 0.01 0.10 0.03 0.00 0.05 0.04 0.11 2 6 0.14 0.01 -0.06 -0.11 -0.15 -0.02 -0.01 0.14 0.03 3 6 0.12 -0.01 0.08 -0.18 0.01 -0.04 -0.08 0.25 0.12 4 6 0.09 0.12 -0.06 0.05 0.08 -0.02 0.00 0.20 0.15 5 1 0.14 -0.13 -0.01 0.12 -0.06 -0.03 0.10 0.10 0.11 6 1 0.24 0.04 -0.16 -0.24 -0.27 0.02 0.02 0.08 -0.12 7 1 0.02 0.06 -0.11 -0.03 -0.26 -0.03 -0.07 0.21 0.03 8 1 0.13 0.04 0.31 -0.34 0.01 -0.09 -0.11 0.24 0.04 9 1 0.10 -0.22 0.08 -0.18 0.08 -0.04 -0.13 0.34 0.13 10 1 0.02 0.19 -0.05 0.04 0.18 0.04 -0.08 0.33 0.18 11 6 0.06 -0.08 0.01 0.09 0.08 0.13 0.01 -0.07 -0.12 12 6 0.00 0.09 -0.07 0.05 -0.02 -0.10 0.03 0.01 -0.12 13 8 -0.06 0.05 -0.10 0.01 0.30 -0.07 -0.05 -0.24 0.06 14 8 -0.12 0.01 -0.01 -0.13 0.06 -0.04 -0.11 0.04 -0.07 15 8 -0.09 -0.14 -0.01 -0.05 -0.02 0.12 -0.02 -0.05 -0.13 16 8 -0.15 0.00 -0.03 0.09 -0.15 0.03 0.07 -0.13 0.00 17 6 0.01 -0.10 0.19 0.00 -0.05 0.08 0.00 0.00 0.00 18 1 0.05 0.11 0.18 0.01 -0.06 0.08 0.03 0.13 -0.01 19 1 0.04 -0.15 0.29 0.03 0.00 0.06 -0.01 -0.06 0.06 20 1 0.02 -0.19 0.28 0.01 -0.08 0.08 0.00 -0.03 0.05 21 6 -0.07 0.13 0.03 0.13 -0.17 -0.06 0.13 -0.14 -0.02 22 1 -0.06 0.16 0.05 0.18 -0.25 -0.08 0.14 -0.18 -0.04 23 1 -0.12 0.23 0.03 0.14 -0.18 -0.08 0.12 -0.14 -0.04 24 1 0.04 0.08 0.08 0.08 -0.10 -0.13 0.09 -0.10 -0.06 16 17 18 A A A Frequencies -- 557.4082 586.2602 655.7460 Red. masses -- 5.1002 3.9339 7.5280 Frc consts -- 0.9336 0.7966 1.9072 IR Inten -- 15.3478 3.4555 2.0889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.07 -0.04 0.02 -0.18 0.26 -0.02 -0.02 -0.02 2 6 -0.08 0.04 0.02 -0.04 0.01 0.03 0.01 0.05 0.03 3 6 -0.03 -0.05 -0.05 -0.01 -0.03 -0.03 0.02 0.04 0.02 4 6 0.01 0.15 -0.24 0.00 -0.04 -0.01 -0.15 0.06 -0.12 5 1 -0.28 0.08 0.01 -0.06 -0.20 0.25 -0.38 -0.13 0.05 6 1 -0.09 0.09 0.11 0.15 -0.04 -0.35 0.11 0.08 -0.08 7 1 -0.05 0.02 0.03 -0.28 0.35 0.06 -0.08 0.12 0.01 8 1 -0.07 0.04 0.29 0.01 -0.03 -0.01 0.04 0.08 0.21 9 1 0.05 -0.37 -0.09 0.01 -0.06 -0.03 0.12 -0.13 -0.02 10 1 -0.16 0.13 -0.30 -0.25 -0.11 -0.18 0.03 -0.03 -0.06 11 6 -0.05 0.03 -0.02 0.08 -0.16 0.04 0.51 -0.10 -0.02 12 6 0.16 0.28 -0.04 0.13 0.11 -0.06 -0.36 -0.10 0.08 13 8 0.01 -0.04 0.04 -0.04 0.01 -0.13 -0.13 0.03 0.00 14 8 0.07 -0.21 0.04 -0.05 -0.03 0.03 0.11 -0.05 -0.12 15 8 0.01 -0.05 -0.04 0.00 0.13 0.05 -0.10 0.03 0.01 16 8 -0.01 -0.01 0.22 -0.04 -0.03 0.00 0.08 0.09 0.14 17 6 -0.01 -0.04 0.03 0.02 0.14 -0.10 0.00 0.00 0.00 18 1 0.00 0.05 0.03 0.00 -0.11 -0.10 0.03 -0.02 -0.01 19 1 -0.01 -0.08 0.08 0.02 0.23 -0.22 0.01 0.03 -0.03 20 1 -0.01 -0.04 0.06 0.02 0.15 -0.18 0.01 -0.03 0.00 21 6 0.05 -0.05 0.00 -0.01 0.01 0.00 0.04 -0.04 0.01 22 1 0.18 -0.21 -0.04 0.00 0.01 0.00 0.12 -0.16 -0.03 23 1 0.07 -0.09 -0.07 -0.02 0.03 0.00 0.10 -0.15 -0.05 24 1 -0.11 0.11 -0.17 0.02 0.00 0.00 -0.18 0.11 -0.14 19 20 21 A A A Frequencies -- 674.8324 761.3136 808.9339 Red. masses -- 5.1533 4.0000 1.3120 Frc consts -- 1.3827 1.3659 0.5058 IR Inten -- 26.2442 22.8257 35.5440 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.15 0.10 0.14 0.01 0.20 0.02 0.00 0.00 2 6 -0.20 0.08 0.08 -0.08 -0.03 0.05 0.02 -0.06 0.04 3 6 -0.05 -0.15 -0.11 -0.04 -0.04 -0.09 0.02 -0.06 0.05 4 6 0.13 -0.09 -0.03 0.17 0.13 -0.14 -0.01 -0.02 0.00 5 1 -0.08 0.31 0.15 0.14 0.10 0.20 -0.01 0.03 0.01 6 1 -0.13 0.13 0.04 0.01 -0.15 -0.28 0.38 0.19 -0.22 7 1 -0.29 0.16 0.06 -0.25 0.23 0.07 -0.41 0.07 -0.17 8 1 0.01 -0.17 -0.19 -0.19 0.06 0.29 -0.27 -0.12 -0.42 9 1 -0.03 -0.14 -0.11 0.06 -0.40 -0.13 0.24 0.42 -0.01 10 1 0.20 -0.17 -0.03 0.34 -0.04 -0.11 -0.03 0.06 0.02 11 6 0.28 0.09 -0.07 -0.20 0.03 0.00 -0.02 0.04 0.01 12 6 0.16 -0.04 0.02 -0.20 -0.15 0.07 -0.02 0.03 -0.03 13 8 -0.06 -0.01 0.13 0.04 -0.03 0.01 0.01 0.02 0.04 14 8 -0.03 0.06 0.10 0.04 0.02 -0.05 -0.01 -0.02 -0.04 15 8 -0.07 -0.07 -0.13 0.03 -0.01 -0.04 0.00 -0.02 -0.04 16 8 -0.04 -0.04 -0.12 0.03 0.04 0.02 0.00 0.02 0.05 17 6 0.00 -0.04 0.02 0.00 0.03 -0.02 0.00 0.00 -0.01 18 1 0.05 0.23 0.01 0.00 0.06 -0.02 0.02 0.11 -0.01 19 1 -0.01 -0.13 0.13 0.00 0.00 0.00 0.00 -0.04 0.04 20 1 0.00 -0.08 0.12 0.00 0.02 0.00 0.00 -0.01 0.03 21 6 -0.04 0.04 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 22 1 -0.12 0.16 0.03 0.02 -0.02 0.00 0.03 -0.04 -0.01 23 1 -0.08 0.11 0.05 0.01 -0.01 -0.01 0.01 -0.02 -0.02 24 1 0.14 -0.09 0.13 -0.05 0.03 -0.03 -0.08 0.07 -0.05 22 23 24 A A A Frequencies -- 852.9153 886.9506 988.9966 Red. masses -- 2.4970 2.3960 1.7911 Frc consts -- 1.0703 1.1105 1.0322 IR Inten -- 0.9202 21.2364 44.4540 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.09 -0.08 -0.07 -0.01 0.02 0.05 -0.02 2 6 0.02 -0.02 -0.05 0.09 -0.10 -0.02 0.04 -0.08 0.03 3 6 0.02 0.01 -0.01 -0.02 0.11 0.03 -0.01 0.08 0.00 4 6 -0.07 -0.11 0.07 -0.07 0.04 -0.06 -0.02 -0.08 0.02 5 1 0.24 -0.10 0.01 -0.33 -0.14 0.03 -0.10 0.47 0.07 6 1 -0.22 -0.32 -0.06 0.21 -0.13 -0.30 0.09 -0.31 -0.45 7 1 0.28 -0.01 0.13 -0.10 0.09 -0.04 -0.13 0.23 0.07 8 1 0.36 -0.02 0.07 -0.27 0.20 0.33 0.01 0.10 0.19 9 1 -0.22 -0.15 0.05 0.13 -0.10 -0.02 -0.04 -0.15 0.00 10 1 -0.23 -0.18 -0.09 -0.17 -0.15 -0.18 -0.03 -0.29 -0.10 11 6 0.00 0.09 0.04 0.00 0.05 0.04 0.01 0.07 -0.11 12 6 -0.02 0.04 -0.07 0.02 -0.02 0.08 0.03 0.00 -0.03 13 8 0.02 0.06 0.11 0.01 0.06 0.07 0.00 -0.01 -0.01 14 8 -0.03 -0.03 -0.08 0.04 0.02 0.11 -0.01 -0.01 -0.02 15 8 -0.01 -0.05 -0.13 -0.01 -0.04 -0.08 0.01 0.06 0.04 16 8 0.00 0.03 0.08 -0.01 -0.03 -0.10 0.01 -0.01 0.02 17 6 0.00 0.04 -0.06 0.00 0.03 -0.04 -0.01 -0.09 0.08 18 1 0.06 0.39 -0.06 0.04 0.28 -0.04 -0.06 -0.33 0.07 19 1 -0.01 -0.10 0.11 -0.01 -0.07 0.08 0.00 0.04 -0.06 20 1 0.00 0.00 0.08 0.00 0.00 0.06 0.00 -0.03 -0.03 21 6 -0.02 0.03 0.01 0.04 -0.05 -0.02 -0.02 0.04 0.01 22 1 0.06 -0.09 -0.02 -0.07 0.10 0.02 0.01 -0.03 -0.01 23 1 0.02 -0.04 -0.04 -0.02 0.04 0.05 0.01 -0.03 -0.02 24 1 -0.18 0.14 -0.11 0.25 -0.21 0.16 -0.11 0.08 -0.05 25 26 27 A A A Frequencies -- 999.9281 1028.3992 1041.4034 Red. masses -- 1.2803 2.3839 1.4604 Frc consts -- 0.7542 1.4855 0.9332 IR Inten -- 1.1094 9.3071 16.2563 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 0.04 -0.01 0.00 0.03 -0.05 -0.10 2 6 -0.04 0.05 0.03 -0.06 -0.03 0.03 -0.01 0.06 0.09 3 6 -0.02 0.05 0.02 0.09 -0.08 -0.03 -0.04 -0.02 -0.07 4 6 -0.06 -0.05 -0.02 -0.08 0.05 0.02 -0.06 -0.02 0.04 5 1 0.49 -0.07 -0.12 0.31 0.09 -0.07 0.21 -0.12 -0.14 6 1 0.02 0.23 0.22 -0.05 -0.19 -0.21 0.01 -0.10 -0.17 7 1 -0.10 -0.27 -0.18 -0.02 0.19 0.16 0.08 0.41 0.31 8 1 -0.25 0.10 0.16 0.44 -0.16 -0.23 -0.21 0.06 0.17 9 1 0.35 -0.11 -0.10 -0.02 0.06 0.01 0.39 -0.19 -0.18 10 1 -0.15 -0.40 -0.27 -0.16 0.15 0.00 0.14 0.35 0.33 11 6 0.00 0.01 -0.01 -0.01 0.04 -0.05 0.00 0.00 0.02 12 6 -0.01 0.03 0.01 -0.10 0.12 0.05 0.04 -0.01 -0.02 13 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 15 8 0.00 0.01 0.00 0.01 0.03 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 -0.01 -0.07 0.06 -0.05 0.00 -0.01 0.00 17 6 0.00 -0.01 0.01 -0.01 -0.05 0.04 0.00 0.00 -0.02 18 1 -0.01 -0.05 0.01 -0.02 -0.13 0.03 0.02 0.10 -0.02 19 1 0.00 0.02 -0.02 0.00 0.02 -0.03 0.00 -0.03 0.03 20 1 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.02 0.03 21 6 0.01 -0.02 0.00 0.12 -0.16 -0.01 0.00 0.02 0.01 22 1 -0.02 0.02 0.00 -0.05 0.10 0.05 -0.01 -0.02 -0.01 23 1 0.00 0.00 0.01 -0.01 0.06 0.07 0.03 -0.05 0.00 24 1 0.05 -0.04 0.03 0.37 -0.30 0.19 -0.08 0.05 -0.03 28 29 30 A A A Frequencies -- 1044.8906 1068.0420 1068.7577 Red. masses -- 3.7304 1.2715 1.2576 Frc consts -- 2.3997 0.8546 0.8464 IR Inten -- 27.7876 5.9553 7.1299 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.05 -0.06 -0.01 0.01 0.00 -0.01 0.00 0.00 2 6 0.11 0.16 0.13 -0.01 -0.01 0.00 0.00 0.00 -0.01 3 6 -0.24 0.00 0.11 0.01 0.01 -0.01 0.00 0.00 0.00 4 6 -0.03 -0.14 -0.21 0.00 0.01 0.01 0.00 -0.01 0.00 5 1 -0.31 -0.02 0.07 -0.02 0.04 0.01 0.01 0.00 -0.01 6 1 0.03 -0.02 -0.01 0.02 0.02 0.00 -0.02 -0.03 -0.02 7 1 0.10 0.09 0.09 -0.04 -0.03 -0.03 0.03 0.03 0.02 8 1 0.21 -0.13 -0.25 0.04 0.01 0.02 -0.06 0.01 0.01 9 1 -0.54 0.20 0.20 0.00 -0.02 -0.01 0.06 0.00 -0.01 10 1 -0.02 0.10 -0.06 0.02 -0.02 0.01 -0.03 0.01 0.00 11 6 -0.04 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 12 6 -0.02 0.03 0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.02 0.01 0.00 0.05 -0.02 0.02 0.01 0.00 0.00 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.04 -0.01 17 6 -0.02 -0.01 0.00 -0.13 0.03 -0.01 -0.01 0.00 0.00 18 1 0.04 0.04 -0.01 0.27 0.14 -0.10 0.02 0.00 -0.01 19 1 0.04 0.06 -0.01 0.28 0.46 -0.13 0.03 0.04 -0.01 20 1 0.01 -0.11 0.04 0.07 -0.70 0.24 0.01 -0.06 0.02 21 6 -0.01 -0.02 -0.04 0.01 0.01 0.00 -0.10 -0.08 0.04 22 1 -0.06 0.11 0.01 -0.03 0.01 -0.01 0.52 -0.21 0.11 23 1 -0.06 0.08 0.03 0.03 -0.05 0.02 -0.38 0.59 -0.25 24 1 0.18 -0.15 0.11 -0.03 0.01 0.00 0.28 0.05 -0.06 31 32 33 A A A Frequencies -- 1081.9138 1102.6531 1110.8866 Red. masses -- 1.5890 2.1030 3.5829 Frc consts -- 1.0959 1.5065 2.6051 IR Inten -- 3.1097 3.3537 44.0832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.04 0.06 0.02 -0.05 -0.04 -0.09 0.04 2 6 -0.04 0.06 -0.10 -0.15 -0.04 0.06 0.01 -0.03 0.03 3 6 0.04 -0.04 0.13 0.09 0.11 0.04 0.00 -0.02 -0.07 4 6 0.00 0.00 -0.07 -0.07 0.01 -0.07 -0.01 0.08 0.00 5 1 -0.01 -0.10 0.01 -0.02 -0.09 -0.04 0.23 -0.47 -0.10 6 1 -0.41 -0.42 -0.15 -0.11 -0.18 -0.19 0.21 0.31 0.22 7 1 0.29 0.09 0.14 -0.37 -0.23 -0.20 -0.02 0.00 0.03 8 1 -0.31 -0.06 -0.16 0.67 0.01 -0.04 0.14 -0.01 0.00 9 1 0.42 0.24 0.01 0.20 0.03 -0.02 -0.27 0.00 0.03 10 1 -0.17 0.07 -0.10 -0.01 0.23 0.08 -0.33 0.26 -0.06 11 6 0.00 0.01 -0.01 -0.02 -0.02 0.02 0.01 0.04 0.01 12 6 0.00 -0.03 0.01 0.03 -0.04 0.01 0.00 -0.05 0.02 13 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 0.03 14 8 0.01 0.00 0.02 0.01 0.00 0.03 0.02 0.01 0.03 15 8 0.01 0.02 -0.02 0.00 -0.02 0.03 0.04 0.21 -0.16 16 8 0.02 -0.02 0.01 0.07 -0.07 0.02 0.08 -0.08 0.01 17 6 -0.02 -0.02 0.03 0.01 0.02 -0.04 -0.05 -0.24 0.10 18 1 0.01 -0.13 0.02 0.00 0.12 -0.02 0.02 -0.10 0.03 19 1 0.03 0.10 -0.07 -0.02 -0.09 0.07 0.05 0.06 -0.10 20 1 0.01 -0.06 -0.02 -0.01 0.05 0.03 -0.03 -0.13 -0.03 21 6 -0.02 0.03 -0.02 -0.08 0.07 -0.04 -0.08 0.08 -0.03 22 1 -0.08 0.07 -0.01 -0.02 0.05 -0.02 -0.01 0.02 -0.03 23 1 0.01 -0.03 0.04 -0.06 0.05 0.00 -0.02 -0.01 0.00 24 1 0.00 -0.03 0.03 0.03 -0.02 0.03 -0.03 0.02 0.00 34 35 36 A A A Frequencies -- 1116.2241 1119.6285 1125.7864 Red. masses -- 1.5650 2.0485 1.5309 Frc consts -- 1.1489 1.5130 1.1432 IR Inten -- 33.9818 72.5567 11.8793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.04 0.05 0.00 0.01 0.04 0.00 0.06 2 6 0.00 -0.01 0.01 -0.03 0.03 -0.02 0.02 0.00 -0.06 3 6 0.00 -0.02 0.03 0.01 0.01 0.03 0.00 0.01 -0.04 4 6 0.05 0.03 0.01 -0.01 -0.01 -0.02 -0.02 -0.07 0.04 5 1 0.29 0.09 -0.10 -0.29 0.03 0.10 -0.37 0.16 0.19 6 1 -0.01 -0.06 -0.06 -0.13 -0.09 -0.01 -0.02 0.06 0.10 7 1 0.04 0.25 0.18 -0.03 -0.16 -0.11 0.01 -0.25 -0.19 8 1 -0.10 -0.01 -0.02 0.06 -0.01 -0.05 -0.13 0.06 0.10 9 1 -0.16 0.09 0.08 0.15 0.02 -0.02 0.24 -0.16 -0.12 10 1 0.04 -0.32 -0.18 0.03 -0.02 0.00 0.18 0.23 0.29 11 6 0.01 -0.04 0.01 -0.02 -0.02 0.02 -0.01 0.00 0.00 12 6 -0.03 0.03 0.00 0.02 -0.02 0.00 0.00 0.02 -0.03 13 8 -0.01 -0.02 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 14 8 -0.01 0.00 -0.02 0.00 0.01 0.02 -0.01 -0.01 -0.04 15 8 0.01 0.05 0.07 0.02 0.12 0.02 0.01 0.06 -0.01 16 8 0.04 -0.03 0.04 -0.08 0.05 -0.08 0.00 0.03 0.08 17 6 -0.01 -0.06 -0.09 -0.02 -0.13 -0.05 -0.01 -0.06 -0.01 18 1 0.05 0.50 -0.07 0.04 0.43 -0.06 0.01 0.12 -0.01 19 1 0.00 -0.30 0.26 0.00 -0.28 0.22 0.00 -0.09 0.06 20 1 -0.04 -0.06 0.22 -0.04 -0.07 0.19 -0.02 -0.02 0.05 21 6 -0.04 0.02 -0.06 0.08 -0.04 0.12 0.00 -0.03 -0.08 22 1 -0.10 0.15 0.00 0.20 -0.29 0.00 -0.19 0.28 0.03 23 1 -0.06 0.06 0.06 0.12 -0.14 -0.11 -0.09 0.13 0.12 24 1 0.16 -0.14 0.11 -0.29 0.27 -0.21 0.27 -0.25 0.18 37 38 39 A A A Frequencies -- 1156.5346 1181.9036 1194.4232 Red. masses -- 1.6107 2.9258 2.3840 Frc consts -- 1.2693 2.4080 2.0038 IR Inten -- 68.9233 127.6746 68.9618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.05 0.12 -0.06 -0.06 -0.09 0.07 0.12 2 6 -0.04 -0.01 0.04 -0.03 0.06 -0.01 0.07 -0.05 -0.06 3 6 0.01 0.05 0.06 0.03 -0.10 -0.04 -0.03 0.04 0.03 4 6 0.06 -0.02 0.00 -0.06 0.09 0.13 -0.04 -0.11 -0.11 5 1 -0.09 -0.43 -0.09 -0.61 0.11 0.17 0.47 0.11 -0.04 6 1 -0.08 -0.13 -0.08 -0.06 0.01 0.02 0.05 -0.01 0.01 7 1 -0.11 0.08 0.04 0.11 -0.02 0.03 0.03 -0.04 -0.05 8 1 0.08 0.02 0.02 -0.06 -0.07 -0.02 0.01 0.00 -0.02 9 1 0.00 0.04 0.06 0.14 0.00 -0.05 0.02 -0.06 0.00 10 1 0.65 -0.43 0.09 0.22 -0.46 -0.06 0.52 0.27 0.39 11 6 -0.01 -0.05 0.09 -0.03 0.00 0.02 0.02 -0.02 0.00 12 6 0.02 0.03 -0.03 -0.10 0.18 0.06 -0.08 0.16 0.05 13 8 0.00 0.01 0.00 0.01 0.01 0.01 0.00 -0.01 0.00 14 8 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.01 -0.01 0.02 15 8 0.00 0.03 -0.09 0.00 -0.01 -0.02 0.00 0.01 0.00 16 8 -0.03 0.04 0.02 0.10 -0.14 -0.07 0.04 -0.08 -0.08 17 6 -0.01 -0.03 0.04 0.00 0.00 0.01 -0.01 -0.01 0.00 18 1 0.02 -0.09 0.01 0.01 -0.04 0.00 0.03 0.01 -0.01 19 1 0.00 0.12 -0.14 0.00 0.02 -0.02 0.02 -0.01 0.03 20 1 0.01 0.02 -0.13 0.00 0.04 -0.05 -0.01 0.01 0.01 21 6 0.03 -0.04 0.00 -0.07 0.07 0.00 -0.03 0.03 0.03 22 1 -0.03 0.06 0.02 0.12 -0.20 -0.07 0.10 -0.22 -0.06 23 1 -0.02 0.04 0.03 0.06 -0.13 -0.15 0.08 -0.15 -0.17 24 1 0.05 -0.04 0.02 0.07 0.03 -0.01 0.05 0.06 -0.03 40 41 42 A A A Frequencies -- 1228.3742 1237.4683 1238.7077 Red. masses -- 1.8580 1.0604 1.0570 Frc consts -- 1.6518 0.9567 0.9556 IR Inten -- 11.8385 39.0286 13.9245 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 -0.13 -0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.15 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.13 0.00 0.03 0.00 0.04 0.00 0.00 -0.02 0.00 6 1 0.09 0.35 0.28 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.09 0.38 0.30 -0.01 0.01 0.00 0.00 0.00 0.00 8 1 -0.40 0.12 0.15 -0.02 0.01 0.01 0.00 0.00 0.00 9 1 -0.43 0.13 0.17 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.10 0.08 -0.05 0.02 -0.02 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.05 0.01 0.01 0.04 -0.01 -0.01 18 1 -0.02 0.00 0.00 0.55 -0.14 -0.14 -0.42 0.10 0.11 19 1 0.00 0.00 0.00 0.16 -0.10 0.34 -0.11 0.09 -0.26 20 1 0.00 0.00 0.01 -0.01 0.13 -0.34 0.00 -0.08 0.27 21 6 0.00 0.00 0.01 -0.03 -0.03 0.01 -0.04 -0.03 0.02 22 1 -0.01 -0.02 -0.01 0.03 0.31 0.16 0.01 0.38 0.19 23 1 0.00 0.00 -0.03 0.10 -0.20 -0.08 0.13 -0.26 -0.16 24 1 0.00 0.01 0.00 0.27 0.24 -0.24 0.38 0.32 -0.31 43 44 45 A A A Frequencies -- 1244.2128 1247.4384 1255.9010 Red. masses -- 1.0959 1.0811 1.4035 Frc consts -- 0.9996 0.9912 1.3042 IR Inten -- 13.3863 26.3544 28.8853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.00 0.01 -0.01 0.03 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 0.08 0.08 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.11 -0.03 -0.06 4 6 0.01 -0.01 0.00 -0.02 0.00 -0.01 -0.01 -0.03 0.01 5 1 0.03 0.17 0.02 0.02 0.07 0.01 0.04 -0.15 -0.04 6 1 -0.03 -0.02 0.01 0.02 0.04 0.02 -0.18 -0.37 -0.23 7 1 -0.04 0.02 -0.02 0.04 0.02 0.03 -0.23 -0.29 -0.28 8 1 -0.02 0.01 0.01 0.04 -0.01 -0.02 -0.46 0.07 0.08 9 1 0.00 -0.01 0.00 0.03 0.00 -0.01 -0.45 -0.02 0.12 10 1 -0.11 0.05 -0.03 0.06 -0.02 0.02 -0.10 0.14 0.04 11 6 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 12 6 -0.01 0.00 0.00 -0.01 0.02 0.01 -0.02 0.02 0.01 13 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.01 -0.01 17 6 0.02 0.01 0.06 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.11 0.33 0.00 -0.01 0.06 0.01 -0.03 0.01 0.00 19 1 -0.49 -0.17 -0.33 -0.08 -0.02 -0.07 0.01 0.02 -0.01 20 1 0.16 -0.33 -0.53 0.02 -0.05 -0.06 -0.01 0.02 0.03 21 6 0.00 0.00 0.01 -0.01 -0.03 -0.06 0.00 0.00 -0.01 22 1 -0.06 -0.04 -0.03 0.49 0.27 0.24 0.09 0.00 0.02 23 1 0.01 -0.01 -0.10 -0.06 0.01 0.68 0.00 -0.01 0.09 24 1 0.05 -0.01 0.01 -0.31 0.08 -0.12 -0.04 -0.01 0.00 46 47 48 A A A Frequencies -- 1268.0726 1281.8956 1298.4752 Red. masses -- 1.9077 1.4229 1.3418 Frc consts -- 1.8074 1.3776 1.3329 IR Inten -- 159.0734 20.7512 74.5887 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.06 -0.04 -0.15 -0.02 -0.01 -0.03 -0.01 2 6 0.03 -0.03 -0.01 -0.04 0.05 0.01 0.01 -0.01 -0.01 3 6 -0.02 0.03 0.00 0.02 -0.03 0.00 -0.02 0.00 -0.02 4 6 0.07 -0.05 0.03 0.00 0.02 -0.05 0.10 -0.07 0.02 5 1 0.01 0.43 0.03 0.20 0.62 0.06 -0.12 -0.28 -0.03 6 1 -0.15 -0.06 0.18 -0.05 -0.01 -0.02 -0.25 -0.07 0.30 7 1 -0.23 0.27 -0.01 0.02 -0.15 -0.07 -0.34 0.25 -0.06 8 1 0.04 0.00 -0.03 0.04 0.09 0.39 0.13 0.11 0.45 9 1 0.12 -0.13 -0.05 -0.04 0.50 0.06 0.14 0.41 -0.02 10 1 -0.44 0.16 -0.13 0.21 -0.03 0.05 -0.14 0.12 -0.01 11 6 -0.01 -0.13 0.17 0.01 -0.01 0.03 0.00 0.05 -0.06 12 6 -0.05 0.03 0.02 0.02 -0.02 -0.01 -0.04 0.05 0.02 13 8 0.00 0.00 -0.01 0.01 0.03 0.02 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 15 8 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.02 16 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 17 6 -0.01 -0.03 -0.01 0.00 -0.02 0.01 0.00 0.02 -0.01 18 1 -0.07 0.02 0.01 0.00 0.02 0.01 -0.02 -0.10 0.00 19 1 0.25 0.29 -0.09 0.07 0.11 -0.06 -0.08 -0.13 0.08 20 1 -0.10 0.29 0.12 -0.03 0.11 0.00 0.04 -0.14 0.03 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.06 -0.05 -0.01 -0.04 0.01 0.00 0.08 -0.03 0.01 23 1 0.01 -0.03 0.05 -0.01 0.03 -0.02 0.03 -0.06 0.04 24 1 -0.01 -0.04 0.03 -0.01 0.01 -0.01 0.03 -0.02 0.02 49 50 51 A A A Frequencies -- 1299.5140 1324.2677 1335.8830 Red. masses -- 1.3051 2.4033 1.3082 Frc consts -- 1.2986 2.4832 1.3755 IR Inten -- 16.0484 1.3642 44.1685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 -0.01 -0.06 -0.15 -0.06 -0.01 -0.02 -0.02 2 6 0.04 0.01 -0.01 -0.13 0.03 0.04 -0.03 0.01 0.01 3 6 0.03 0.04 0.04 0.03 0.11 0.07 0.01 0.02 0.01 4 6 -0.02 0.04 -0.01 0.20 -0.08 0.01 0.06 -0.03 0.01 5 1 0.06 0.18 0.01 -0.07 0.08 0.00 -0.02 0.05 0.00 6 1 -0.35 -0.11 0.42 0.19 0.16 -0.22 0.05 0.03 -0.07 7 1 -0.42 0.27 -0.13 0.27 -0.24 0.10 0.07 -0.06 0.02 8 1 -0.11 -0.06 -0.39 -0.13 0.02 -0.24 -0.03 0.01 -0.04 9 1 -0.06 -0.38 0.02 0.02 -0.36 0.02 0.01 -0.08 0.00 10 1 0.16 -0.05 0.05 -0.17 0.20 -0.02 -0.07 0.08 -0.01 11 6 0.00 0.03 -0.03 0.01 0.03 -0.03 0.00 -0.01 0.01 12 6 0.02 -0.01 -0.01 -0.06 0.05 0.02 -0.05 0.05 0.02 13 8 0.00 0.02 0.01 0.00 0.03 0.02 0.00 0.01 0.01 14 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 16 8 0.00 0.00 0.00 -0.02 0.02 -0.01 0.04 -0.05 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 18 1 -0.01 -0.06 0.00 -0.01 -0.04 0.00 -0.04 -0.19 0.00 19 1 -0.03 -0.05 0.03 -0.02 -0.03 0.02 -0.07 -0.14 0.11 20 1 0.01 -0.05 0.01 0.01 -0.04 0.01 0.04 -0.17 0.08 21 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.06 -0.05 0.02 22 1 -0.03 0.02 0.00 0.29 -0.19 -0.01 -0.43 0.30 0.03 23 1 -0.01 0.02 -0.02 0.14 -0.29 0.10 -0.22 0.46 -0.12 24 1 -0.01 0.01 -0.01 0.21 -0.14 0.16 -0.38 0.23 -0.27 52 53 54 A A A Frequencies -- 1337.8007 1810.4673 1819.3737 Red. masses -- 1.3029 12.6942 12.3325 Frc consts -- 1.3738 24.5152 24.0516 IR Inten -- 87.2721 261.4993 520.5423 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 -0.01 -0.09 0.01 -0.01 -0.01 0.00 2 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.03 0.02 0.00 0.01 -0.02 0.01 -0.05 0.04 -0.06 5 1 0.05 0.16 0.02 -0.01 0.11 -0.02 0.01 0.05 -0.01 6 1 0.02 -0.01 -0.04 0.01 0.01 0.01 0.00 0.00 0.00 7 1 0.03 -0.02 0.00 0.02 -0.04 0.00 0.01 -0.01 0.00 8 1 0.01 -0.01 0.00 0.00 0.01 0.00 0.02 -0.01 -0.03 9 1 -0.02 0.02 0.00 -0.01 -0.01 0.01 0.02 -0.03 -0.03 10 1 0.01 -0.04 -0.01 0.05 -0.01 0.01 -0.17 0.10 0.05 11 6 -0.01 -0.06 0.07 0.13 0.62 0.48 0.02 0.12 0.11 12 6 0.02 -0.03 -0.01 -0.08 0.01 -0.15 0.33 -0.01 0.71 13 8 0.00 0.01 0.01 -0.08 -0.38 -0.35 -0.02 -0.08 -0.07 14 8 0.00 0.00 0.00 0.04 0.01 0.10 -0.19 -0.03 -0.47 15 8 0.00 0.04 -0.06 0.00 -0.02 -0.03 0.00 0.00 -0.01 16 8 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.03 17 6 0.01 0.07 -0.03 0.00 0.02 0.01 0.00 0.00 0.00 18 1 -0.13 -0.53 0.01 -0.02 -0.12 0.02 0.00 -0.02 0.00 19 1 -0.18 -0.40 0.30 0.02 -0.02 0.06 0.01 -0.01 0.02 20 1 0.11 -0.47 0.23 0.00 -0.02 0.05 0.00 -0.01 0.01 21 6 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.02 22 1 0.13 -0.09 -0.01 0.00 0.00 -0.01 -0.01 0.06 0.02 23 1 0.07 -0.14 0.04 0.00 -0.01 0.00 -0.02 0.04 0.03 24 1 0.12 -0.07 0.09 0.03 -0.02 0.01 -0.08 0.07 -0.05 55 56 57 A A A Frequencies -- 2674.0280 2674.6011 2674.8964 Red. masses -- 1.0896 1.0811 1.0907 Frc consts -- 4.5906 4.5564 4.5981 IR Inten -- 67.2991 31.9566 28.1277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 -0.03 0.03 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 -0.01 0.03 -0.04 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 5 1 -0.02 0.01 -0.08 0.06 -0.04 0.22 0.01 0.00 0.02 6 1 0.09 -0.07 0.05 -0.25 0.22 -0.14 -0.03 0.03 -0.02 7 1 -0.07 -0.06 0.12 0.21 0.18 -0.33 0.03 0.02 -0.04 8 1 0.02 0.13 -0.03 -0.05 -0.41 0.08 -0.01 -0.05 0.01 9 1 -0.05 0.01 -0.16 0.15 -0.02 0.52 0.02 0.00 0.06 10 1 -0.03 -0.03 0.06 0.09 0.10 -0.17 0.02 0.02 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 0.02 0.03 -0.02 0.01 0.01 -0.03 0.01 0.01 18 1 -0.05 0.01 -0.04 -0.01 0.00 -0.01 -0.02 0.00 -0.03 19 1 0.38 -0.44 -0.35 0.10 -0.12 -0.10 0.16 -0.19 -0.15 20 1 0.54 0.16 0.09 0.15 0.04 0.02 0.22 0.07 0.04 21 6 -0.02 -0.01 0.02 -0.01 -0.01 0.01 0.05 0.04 -0.05 22 1 0.05 0.09 -0.21 0.04 0.07 -0.15 -0.15 -0.27 0.62 23 1 0.19 0.10 0.02 0.13 0.06 0.02 -0.52 -0.27 -0.06 24 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.03 0.06 0.02 58 59 60 A A A Frequencies -- 2688.6084 2689.3597 2692.3717 Red. masses -- 1.0919 1.0920 1.0771 Frc consts -- 4.6504 4.6536 4.6002 IR Inten -- 12.9766 116.8955 8.9894 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 -0.01 0.01 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.04 -0.01 0.01 -0.05 0.18 -0.12 0.70 6 1 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.17 0.14 -0.09 7 1 0.01 0.01 -0.01 -0.02 -0.01 0.03 0.14 0.12 -0.22 8 1 0.00 0.02 0.00 0.00 -0.03 0.01 0.04 0.34 -0.07 9 1 -0.01 0.00 -0.02 0.01 0.00 0.04 -0.13 0.02 -0.42 10 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 -0.01 -0.04 0.03 0.02 0.06 0.00 0.00 0.01 18 1 0.09 -0.01 0.38 -0.16 0.01 -0.64 -0.02 0.00 -0.07 19 1 -0.12 0.11 0.07 0.21 -0.19 -0.14 0.03 -0.03 -0.02 20 1 0.26 0.06 0.01 -0.42 -0.10 -0.02 -0.05 -0.01 0.00 21 6 0.02 0.04 0.06 0.01 0.02 0.04 0.00 0.00 0.00 22 1 0.09 0.15 -0.26 0.06 0.10 -0.17 0.00 0.00 0.00 23 1 -0.39 -0.19 0.00 -0.22 -0.11 0.00 0.01 0.00 0.00 24 1 0.02 -0.47 -0.47 0.01 -0.28 -0.28 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2696.5561 2710.3020 2756.2668 Red. masses -- 1.0756 1.0778 1.0232 Frc consts -- 4.6079 4.6647 4.5798 IR Inten -- 24.8328 272.7576 33.5570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 -0.01 0.01 -0.04 0.00 0.00 0.00 2 6 0.00 -0.03 0.04 0.00 0.02 -0.03 -0.01 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 0.01 0.01 4 6 0.02 0.02 -0.04 0.02 0.02 -0.04 0.00 0.00 0.00 5 1 -0.09 0.06 -0.36 0.13 -0.09 0.49 0.00 0.00 0.00 6 1 -0.27 0.23 -0.15 0.16 -0.14 0.09 0.06 -0.06 0.04 7 1 0.21 0.17 -0.33 -0.15 -0.13 0.24 0.03 0.03 -0.06 8 1 0.01 0.07 -0.01 -0.03 -0.19 0.04 -0.01 -0.14 0.04 9 1 -0.03 0.01 -0.11 0.09 -0.01 0.29 -0.03 0.01 -0.11 10 1 -0.30 -0.31 0.57 -0.28 -0.29 0.53 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 18 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.06 0.00 -0.22 19 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.12 0.12 0.10 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.20 0.05 0.03 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 22 1 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.12 -0.19 0.43 23 1 0.00 0.00 0.00 0.01 0.00 0.00 0.45 0.24 0.03 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 -0.40 64 65 66 A A A Frequencies -- 2756.3108 2757.9701 2759.3879 Red. masses -- 1.0267 1.0407 1.0520 Frc consts -- 4.5958 4.6637 4.7192 IR Inten -- 48.7126 24.1785 44.3610 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 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.05 -0.01 -0.01 3 6 0.01 0.02 0.01 -0.01 -0.04 -0.02 0.01 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 0.00 6 1 0.12 -0.12 0.08 -0.19 0.18 -0.13 -0.44 0.41 -0.29 7 1 0.07 0.07 -0.12 -0.10 -0.10 0.18 -0.25 -0.25 0.45 8 1 -0.03 -0.28 0.08 0.06 0.59 -0.16 -0.04 -0.35 0.09 9 1 -0.06 0.02 -0.21 0.13 -0.05 0.45 -0.08 0.03 -0.27 10 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.03 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 0.14 0.00 0.52 0.06 0.00 0.21 0.01 0.00 0.02 19 1 0.27 -0.28 -0.24 0.11 -0.11 -0.10 0.01 -0.01 -0.01 20 1 -0.48 -0.12 -0.06 -0.19 -0.05 -0.03 -0.02 -0.01 0.00 21 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 1 -0.03 -0.05 0.11 -0.05 -0.08 0.17 -0.01 -0.01 0.02 23 1 0.12 0.06 0.01 0.18 0.10 0.01 0.02 0.01 0.00 24 1 0.00 -0.10 -0.11 0.00 -0.16 -0.16 0.00 -0.02 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 172.07356 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1713.616741997.273932789.11345 X 0.98852 -0.14892 -0.02554 Y 0.14799 0.98836 -0.03521 Z 0.03049 0.03102 0.99905 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05054 0.04337 0.03105 Rotational constants (GHZ): 1.05318 0.90360 0.64707 Zero-point vibrational energy 470263.0 (Joules/Mol) 112.39555 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.79 44.97 52.22 64.99 95.21 (Kelvin) 105.66 179.99 233.05 246.37 294.34 406.64 417.31 450.97 525.38 651.83 801.99 843.50 943.47 970.93 1095.36 1163.87 1227.15 1276.12 1422.94 1438.67 1479.64 1498.35 1503.36 1536.67 1537.70 1556.63 1586.47 1598.32 1606.00 1610.89 1619.75 1663.99 1700.49 1718.51 1767.35 1780.44 1782.22 1790.14 1794.78 1806.96 1824.47 1844.36 1868.21 1869.71 1905.32 1922.04 1924.79 2604.86 2617.67 3847.33 3848.15 3848.57 3868.30 3869.38 3873.72 3879.74 3899.52 3965.65 3965.71 3968.10 3970.14 Zero-point correction= 0.179114 (Hartree/Particle) Thermal correction to Energy= 0.192840 Thermal correction to Enthalpy= 0.193784 Thermal correction to Gibbs Free Energy= 0.135523 Sum of electronic and zero-point Energies= -0.090706 Sum of electronic and thermal Energies= -0.076980 Sum of electronic and thermal Enthalpies= -0.076036 Sum of electronic and thermal Free Energies= -0.134297 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.009 46.554 122.621 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.336 Rotational 0.889 2.981 30.635 Vibrational 119.231 40.592 50.650 Vibration 1 0.593 1.984 5.894 Vibration 2 0.594 1.983 5.748 Vibration 3 0.594 1.982 5.452 Vibration 4 0.595 1.979 5.018 Vibration 5 0.598 1.970 4.264 Vibration 6 0.599 1.967 4.059 Vibration 7 0.610 1.928 3.020 Vibration 8 0.622 1.889 2.527 Vibration 9 0.626 1.878 2.422 Vibration 10 0.640 1.833 2.092 Vibration 11 0.682 1.706 1.518 Vibration 12 0.686 1.692 1.474 Vibration 13 0.701 1.648 1.344 Vibration 14 0.738 1.544 1.100 Vibration 15 0.812 1.354 0.787 Vibration 16 0.913 1.124 0.529 Vibration 17 0.943 1.061 0.474 Q Log10(Q) Ln(Q) Total Bot 0.461307D-62 -62.336010 -143.533968 Total V=0 0.112306D+21 20.050403 46.167759 Vib (Bot) 0.470120D-76 -76.327792 -175.751235 Vib (Bot) 1 0.712838D+01 0.852991 1.964084 Vib (Bot) 2 0.662332D+01 0.821075 1.890596 Vib (Bot) 3 0.570177D+01 0.756010 1.740776 Vib (Bot) 4 0.457829D+01 0.660703 1.521326 Vib (Bot) 5 0.311839D+01 0.493931 1.137318 Vib (Bot) 6 0.280703D+01 0.448247 1.032127 Vib (Bot) 7 0.163156D+01 0.212603 0.489537 Vib (Bot) 8 0.124736D+01 0.095993 0.221031 Vib (Bot) 9 0.117644D+01 0.070569 0.162491 Vib (Bot) 10 0.972956D+00 -0.011907 -0.027416 Vib (Bot) 11 0.679307D+00 -0.167934 -0.386682 Vib (Bot) 12 0.659314D+00 -0.180908 -0.416556 Vib (Bot) 13 0.602077D+00 -0.220348 -0.507370 Vib (Bot) 14 0.500217D+00 -0.300842 -0.692714 Vib (Bot) 15 0.377581D+00 -0.422990 -0.973971 Vib (Bot) 16 0.279534D+00 -0.553565 -1.274631 Vib (Bot) 17 0.258291D+00 -0.587891 -1.353668 Vib (V=0) 0.114451D+07 6.058621 13.950491 Vib (V=0) 1 0.764590D+01 0.883428 2.034169 Vib (V=0) 2 0.714216D+01 0.853830 1.966015 Vib (V=0) 3 0.622365D+01 0.794045 1.828356 Vib (V=0) 4 0.510551D+01 0.708039 1.630321 Vib (V=0) 5 0.365823D+01 0.563270 1.296978 Vib (V=0) 6 0.335121D+01 0.525202 1.209323 Vib (V=0) 7 0.220646D+01 0.343695 0.791387 Vib (V=0) 8 0.184384D+01 0.265724 0.611852 Vib (V=0) 9 0.177828D+01 0.250001 0.575648 Vib (V=0) 10 0.159391D+01 0.202464 0.466192 Vib (V=0) 11 0.134348D+01 0.128231 0.295263 Vib (V=0) 12 0.132746D+01 0.123022 0.283269 Vib (V=0) 13 0.128262D+01 0.108099 0.248906 Vib (V=0) 14 0.120726D+01 0.081801 0.188353 Vib (V=0) 15 0.112655D+01 0.051751 0.119161 Vib (V=0) 16 0.107283D+01 0.030533 0.070304 Vib (V=0) 17 0.106277D+01 0.026441 0.060882 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.887210D+08 7.948026 18.301007 Rotational 0.110600D+07 6.043755 13.916261 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007907 0.000011351 -0.000019031 2 6 -0.000004549 -0.000003938 0.000007364 3 6 0.000003887 0.000003017 -0.000003298 4 6 -0.000005901 -0.000013147 0.000007199 5 1 -0.000001131 -0.000003001 -0.000000193 6 1 -0.000000896 0.000000036 -0.000002087 7 1 -0.000000732 0.000000566 -0.000001977 8 1 -0.000000125 0.000001779 0.000001674 9 1 -0.000002108 -0.000000075 -0.000001247 10 1 0.000002071 0.000000835 0.000000032 11 6 0.000015883 0.000003754 0.000037549 12 6 0.000000772 0.000001026 0.000001535 13 8 -0.000009437 -0.000004173 -0.000012691 14 8 0.000002765 0.000001673 -0.000000980 15 8 -0.000007367 0.000002103 -0.000023923 16 8 -0.000000762 0.000004297 0.000004635 17 6 0.000000842 -0.000020050 0.000009131 18 1 -0.000005123 0.000002493 0.000002304 19 1 0.000000406 0.000009518 0.000002812 20 1 0.000004019 0.000006290 -0.000003710 21 6 0.000008570 0.000006189 -0.000011640 22 1 -0.000002289 -0.000005191 0.000003101 23 1 -0.000001705 -0.000002355 -0.000001657 24 1 -0.000004998 -0.000002998 0.000005096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037549 RMS 0.000008044 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015004 RMS 0.000003685 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 --- 0.00016 0.00020 0.00097 0.00183 0.00220 Eigenvalues --- 0.01476 0.01554 0.01595 0.01661 0.02771 Eigenvalues --- 0.03221 0.03304 0.03477 0.03500 0.03702 Eigenvalues --- 0.03985 0.04168 0.04392 0.04644 0.04683 Eigenvalues --- 0.04958 0.05095 0.05997 0.06008 0.06045 Eigenvalues --- 0.06065 0.06784 0.06807 0.09436 0.11393 Eigenvalues --- 0.11415 0.13454 0.14065 0.14270 0.14284 Eigenvalues --- 0.14873 0.14894 0.15348 0.16901 0.17596 Eigenvalues --- 0.21231 0.21478 0.22996 0.23207 0.25395 Eigenvalues --- 0.25541 0.25700 0.25899 0.25911 0.26070 Eigenvalues --- 0.26299 0.26323 0.27685 0.27707 0.28470 Eigenvalues --- 0.29323 0.29634 0.35889 0.36504 0.37452 Eigenvalues --- 0.39747 0.43976 0.50092 0.50281 0.91964 Eigenvalues --- 0.92116 Angle between quadratic step and forces= 75.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034208 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93228 -0.00001 0.00000 -0.00002 -0.00002 2.93226 R2 2.94420 -0.00001 0.00000 -0.00004 -0.00004 2.94416 R3 2.10523 0.00000 0.00000 0.00000 0.00000 2.10523 R4 2.84913 0.00001 0.00000 0.00006 0.00006 2.84919 R5 2.91647 0.00000 0.00000 0.00001 0.00001 2.91648 R6 2.06971 0.00000 0.00000 0.00001 0.00001 2.06972 R7 2.07879 0.00000 0.00000 -0.00002 -0.00002 2.07877 R8 2.93075 0.00000 0.00000 0.00002 0.00002 2.93077 R9 2.06954 0.00000 0.00000 -0.00001 -0.00001 2.06954 R10 2.08171 0.00000 0.00000 -0.00001 -0.00001 2.08170 R11 2.10133 0.00000 0.00000 0.00000 0.00000 2.10134 R12 2.84929 0.00000 0.00000 0.00000 0.00000 2.84929 R13 2.28193 0.00001 0.00000 0.00002 0.00002 2.28195 R14 2.60132 -0.00001 0.00000 -0.00008 -0.00008 2.60124 R15 2.27929 0.00000 0.00000 0.00000 0.00000 2.27929 R16 2.60403 0.00000 0.00000 0.00000 0.00000 2.60403 R17 2.74634 0.00001 0.00000 0.00005 0.00005 2.74639 R18 2.74501 -0.00001 0.00000 -0.00003 -0.00003 2.74498 R19 2.07006 0.00000 0.00000 0.00000 0.00000 2.07007 R20 2.06933 0.00000 0.00000 0.00001 0.00001 2.06933 R21 2.06719 0.00000 0.00000 -0.00003 -0.00003 2.06715 R22 2.06896 0.00000 0.00000 0.00001 0.00001 2.06897 R23 2.06723 0.00000 0.00000 -0.00001 -0.00001 2.06722 R24 2.07038 0.00001 0.00000 0.00003 0.00003 2.07041 A1 1.56513 0.00000 0.00000 0.00002 0.00002 1.56515 A2 1.97891 0.00000 0.00000 0.00003 0.00003 1.97894 A3 2.02622 0.00000 0.00000 -0.00003 -0.00003 2.02619 A4 1.94666 0.00000 0.00000 0.00006 0.00006 1.94673 A5 2.06445 0.00000 0.00000 -0.00005 -0.00005 2.06440 A6 1.87267 0.00000 0.00000 -0.00003 -0.00003 1.87264 A7 1.57585 0.00000 0.00000 0.00000 0.00000 1.57585 A8 1.99513 0.00000 0.00000 -0.00002 -0.00002 1.99511 A9 1.99139 0.00000 0.00000 0.00003 0.00003 1.99142 A10 2.01225 0.00000 0.00000 -0.00003 -0.00003 2.01223 A11 1.99055 0.00000 0.00000 0.00001 0.00001 1.99056 A12 1.88788 0.00000 0.00000 0.00001 0.00001 1.88789 A13 1.57511 0.00000 0.00000 -0.00002 -0.00002 1.57509 A14 2.01281 0.00000 0.00000 0.00003 0.00003 2.01284 A15 1.99836 0.00000 0.00000 0.00000 0.00000 1.99836 A16 1.99650 0.00000 0.00000 0.00001 0.00001 1.99651 A17 1.98851 0.00000 0.00000 -0.00002 -0.00002 1.98849 A18 1.88288 0.00000 0.00000 -0.00001 -0.00001 1.88287 A19 1.56691 0.00000 0.00000 0.00000 0.00000 1.56691 A20 1.95153 0.00000 0.00000 0.00001 0.00001 1.95153 A21 2.06226 0.00000 0.00000 0.00007 0.00007 2.06233 A22 1.99022 0.00000 0.00000 -0.00004 -0.00004 1.99017 A23 1.98645 0.00000 0.00000 -0.00001 -0.00001 1.98644 A24 1.89309 0.00000 0.00000 -0.00002 -0.00002 1.89307 A25 2.22238 -0.00002 0.00000 -0.00013 -0.00013 2.22225 A26 1.93447 0.00000 0.00000 0.00002 0.00002 1.93449 A27 2.12590 0.00001 0.00000 0.00011 0.00011 2.12600 A28 2.25862 0.00000 0.00000 -0.00001 -0.00001 2.25861 A29 1.89249 0.00000 0.00000 -0.00002 -0.00002 1.89247 A30 2.13098 0.00000 0.00000 0.00002 0.00002 2.13100 A31 2.03647 0.00001 0.00000 0.00004 0.00004 2.03651 A32 2.04151 0.00001 0.00000 0.00003 0.00003 2.04154 A33 1.78914 0.00000 0.00000 0.00001 0.00001 1.78915 A34 1.92500 0.00000 0.00000 -0.00002 -0.00002 1.92498 A35 1.89884 -0.00001 0.00000 -0.00008 -0.00008 1.89876 A36 1.95562 -0.00001 0.00000 -0.00011 -0.00011 1.95551 A37 1.95671 0.00000 0.00000 0.00004 0.00004 1.95675 A38 1.93293 0.00001 0.00000 0.00015 0.00015 1.93308 A39 1.92458 0.00000 0.00000 0.00000 0.00000 1.92458 A40 1.89836 0.00000 0.00000 0.00002 0.00002 1.89838 A41 1.78987 0.00000 0.00000 0.00003 0.00003 1.78990 A42 1.93417 0.00000 0.00000 0.00006 0.00006 1.93423 A43 1.95539 -0.00001 0.00000 -0.00010 -0.00010 1.95529 A44 1.95578 0.00000 0.00000 -0.00001 -0.00001 1.95576 D1 -0.01342 0.00000 0.00000 0.00006 0.00006 -0.01337 D2 -2.07479 0.00000 0.00000 0.00009 0.00009 -2.07470 D3 2.02269 0.00000 0.00000 0.00008 0.00008 2.02277 D4 1.96614 0.00000 0.00000 0.00014 0.00014 1.96628 D5 -0.09522 0.00000 0.00000 0.00017 0.00017 -0.09505 D6 -2.28093 0.00000 0.00000 0.00016 0.00016 -2.28077 D7 -2.13677 0.00000 0.00000 0.00011 0.00011 -2.13666 D8 2.08505 0.00000 0.00000 0.00014 0.00014 2.08519 D9 -0.10065 0.00000 0.00000 0.00013 0.00013 -0.10053 D10 0.01336 0.00000 0.00000 -0.00006 -0.00006 0.01330 D11 2.03651 0.00000 0.00000 -0.00010 -0.00010 2.03641 D12 -2.03084 0.00000 0.00000 -0.00007 -0.00007 -2.03091 D13 -1.99577 0.00000 0.00000 -0.00011 -0.00011 -1.99588 D14 0.02738 0.00000 0.00000 -0.00015 -0.00015 0.02723 D15 2.24321 0.00000 0.00000 -0.00012 -0.00012 2.24309 D16 2.10364 0.00000 0.00000 -0.00009 -0.00009 2.10355 D17 -2.15639 0.00000 0.00000 -0.00014 -0.00014 -2.15652 D18 0.05944 0.00000 0.00000 -0.00010 -0.00010 0.05934 D19 -2.44939 0.00000 0.00000 0.00042 0.00042 -2.44897 D20 0.66054 0.00000 0.00000 0.00042 0.00042 0.66096 D21 2.00373 0.00000 0.00000 0.00044 0.00044 2.00417 D22 -1.16953 0.00000 0.00000 0.00044 0.00044 -1.16908 D23 -0.21576 0.00000 0.00000 0.00042 0.00042 -0.21534 D24 2.89417 0.00000 0.00000 0.00042 0.00042 2.89459 D25 0.01349 0.00000 0.00000 -0.00006 -0.00006 0.01343 D26 -2.03408 0.00000 0.00000 -0.00007 -0.00007 -2.03415 D27 2.04855 0.00000 0.00000 -0.00009 -0.00009 2.04847 D28 2.05976 0.00000 0.00000 -0.00009 -0.00009 2.05967 D29 0.01219 0.00000 0.00000 -0.00010 -0.00010 0.01209 D30 -2.18836 0.00000 0.00000 -0.00012 -0.00012 -2.18848 D31 -2.02338 0.00000 0.00000 -0.00009 -0.00009 -2.02347 D32 2.21224 0.00000 0.00000 -0.00010 -0.00010 2.21213 D33 0.01169 0.00000 0.00000 -0.00012 -0.00012 0.01157 D34 -0.01343 0.00000 0.00000 0.00006 0.00006 -0.01338 D35 -2.00135 0.00000 0.00000 0.00006 0.00006 -2.00129 D36 2.09736 0.00000 0.00000 0.00013 0.00013 2.09749 D37 2.04852 0.00000 0.00000 0.00009 0.00009 2.04860 D38 0.06060 0.00000 0.00000 0.00009 0.00009 0.06069 D39 -2.12388 0.00000 0.00000 0.00017 0.00017 -2.12371 D40 -2.05725 0.00000 0.00000 0.00007 0.00007 -2.05719 D41 2.23801 0.00000 0.00000 0.00007 0.00007 2.23808 D42 0.05354 0.00000 0.00000 0.00014 0.00014 0.05368 D43 1.97423 0.00000 0.00000 0.00022 0.00022 1.97445 D44 -1.21769 0.00000 0.00000 0.00017 0.00017 -1.21751 D45 0.16989 0.00000 0.00000 0.00018 0.00018 0.17007 D46 -3.02203 0.00000 0.00000 0.00014 0.00014 -3.02190 D47 -2.06544 0.00000 0.00000 0.00027 0.00027 -2.06517 D48 1.02583 0.00000 0.00000 0.00022 0.00022 1.02605 D49 -3.13616 0.00000 0.00000 -0.00005 -0.00005 -3.13621 D50 -0.02419 0.00000 0.00000 -0.00006 -0.00006 -0.02425 D51 -3.12841 0.00000 0.00000 -0.00001 -0.00001 -3.12842 D52 -0.03271 0.00000 0.00000 -0.00005 -0.00005 -0.03276 D53 -2.92097 0.00000 0.00000 0.00052 0.00052 -2.92044 D54 -0.83575 0.00000 0.00000 0.00039 0.00039 -0.83536 D55 1.28759 0.00000 0.00000 0.00051 0.00051 1.28810 D56 -0.83544 0.00000 0.00000 -0.00022 -0.00022 -0.83566 D57 1.28886 0.00000 0.00000 -0.00014 -0.00014 1.28872 D58 -2.92059 0.00000 0.00000 -0.00013 -0.00013 -2.92072 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001792 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-8.238233D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5517 -DE/DX = 0.0 ! ! R2 R(1,4) 1.558 -DE/DX = 0.0 ! ! R3 R(1,5) 1.114 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5077 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5433 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0952 -DE/DX = 0.0 ! ! R7 R(2,7) 1.1 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5509 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0952 -DE/DX = 0.0 ! ! R10 R(3,9) 1.1016 -DE/DX = 0.0 ! ! R11 R(4,10) 1.112 -DE/DX = 0.0 ! ! R12 R(4,12) 1.5078 -DE/DX = 0.0 ! ! R13 R(11,13) 1.2075 -DE/DX = 0.0 ! ! R14 R(11,15) 1.3766 -DE/DX = 0.0 ! ! R15 R(12,14) 1.2061 -DE/DX = 0.0 ! ! R16 R(12,16) 1.378 -DE/DX = 0.0 ! ! R17 R(15,17) 1.4533 -DE/DX = 0.0 ! ! R18 R(16,21) 1.4526 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0954 -DE/DX = 0.0 ! ! R20 R(17,19) 1.095 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0939 -DE/DX = 0.0 ! ! R22 R(21,22) 1.0948 -DE/DX = 0.0 ! ! R23 R(21,23) 1.0939 -DE/DX = 0.0 ! ! R24 R(21,24) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,4) 89.6756 -DE/DX = 0.0 ! ! A2 A(2,1,5) 113.383 -DE/DX = 0.0 ! ! A3 A(2,1,11) 116.0938 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.5356 -DE/DX = 0.0 ! ! A5 A(4,1,11) 118.2841 -DE/DX = 0.0 ! ! A6 A(5,1,11) 107.2961 -DE/DX = 0.0 ! ! A7 A(1,2,3) 90.2897 -DE/DX = 0.0 ! ! A8 A(1,2,6) 114.3124 -DE/DX = 0.0 ! ! A9 A(1,2,7) 114.0983 -DE/DX = 0.0 ! ! A10 A(3,2,6) 115.2937 -DE/DX = 0.0 ! ! A11 A(3,2,7) 114.0499 -DE/DX = 0.0 ! ! A12 A(6,2,7) 108.1678 -DE/DX = 0.0 ! ! A13 A(2,3,4) 90.2471 -DE/DX = 0.0 ! ! A14 A(2,3,8) 115.3256 -DE/DX = 0.0 ! ! A15 A(2,3,9) 114.4977 -DE/DX = 0.0 ! ! A16 A(4,3,8) 114.391 -DE/DX = 0.0 ! ! A17 A(4,3,9) 113.9331 -DE/DX = 0.0 ! ! A18 A(8,3,9) 107.8812 -DE/DX = 0.0 ! ! A19 A(1,4,3) 89.7773 -DE/DX = 0.0 ! ! A20 A(1,4,10) 111.8142 -DE/DX = 0.0 ! ! A21 A(1,4,12) 118.1589 -DE/DX = 0.0 ! ! A22 A(3,4,10) 114.031 -DE/DX = 0.0 ! ! A23 A(3,4,12) 113.8152 -DE/DX = 0.0 ! ! A24 A(10,4,12) 108.4662 -DE/DX = 0.0 ! ! A25 A(1,11,13) 127.3328 -DE/DX = 0.0 ! ! A26 A(1,11,15) 110.837 -DE/DX = 0.0 ! ! A27 A(13,11,15) 121.8051 -DE/DX = 0.0 ! ! A28 A(4,12,14) 129.4094 -DE/DX = 0.0 ! ! A29 A(4,12,16) 108.4315 -DE/DX = 0.0 ! ! A30 A(14,12,16) 122.0963 -DE/DX = 0.0 ! ! A31 A(11,15,17) 116.6812 -DE/DX = 0.0 ! ! A32 A(12,16,21) 116.9698 -DE/DX = 0.0 ! ! A33 A(15,17,18) 102.5102 -DE/DX = 0.0 ! ! A34 A(15,17,19) 110.2945 -DE/DX = 0.0 ! ! A35 A(15,17,20) 108.7955 -DE/DX = 0.0 ! ! A36 A(18,17,19) 112.0489 -DE/DX = 0.0 ! ! A37 A(18,17,20) 112.1111 -DE/DX = 0.0 ! ! A38 A(19,17,20) 110.7485 -DE/DX = 0.0 ! ! A39 A(16,21,22) 110.2702 -DE/DX = 0.0 ! ! A40 A(16,21,23) 108.7682 -DE/DX = 0.0 ! ! A41 A(16,21,24) 102.5521 -DE/DX = 0.0 ! ! A42 A(22,21,23) 110.8197 -DE/DX = 0.0 ! ! A43 A(22,21,24) 112.0356 -DE/DX = 0.0 ! ! A44 A(23,21,24) 112.0577 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.7692 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -118.8767 -DE/DX = 0.0 ! ! D3 D(4,1,2,7) 115.8916 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) 112.6517 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) -5.4559 -DE/DX = 0.0 ! ! D6 D(5,1,2,7) -130.6875 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -122.4277 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) 119.4647 -DE/DX = 0.0 ! ! D9 D(11,1,2,7) -5.7669 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.7654 -DE/DX = 0.0 ! ! D11 D(2,1,4,10) 116.6836 -DE/DX = 0.0 ! ! D12 D(2,1,4,12) -116.3586 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -114.3494 -DE/DX = 0.0 ! ! D14 D(5,1,4,10) 1.5688 -DE/DX = 0.0 ! ! D15 D(5,1,4,12) 128.5265 -DE/DX = 0.0 ! ! D16 D(11,1,4,3) 120.5299 -DE/DX = 0.0 ! ! D17 D(11,1,4,10) -123.5518 -DE/DX = 0.0 ! ! D18 D(11,1,4,12) 3.4059 -DE/DX = 0.0 ! ! D19 D(2,1,11,13) -140.3398 -DE/DX = 0.0 ! ! D20 D(2,1,11,15) 37.8459 -DE/DX = 0.0 ! ! D21 D(4,1,11,13) 114.8051 -DE/DX = 0.0 ! ! D22 D(4,1,11,15) -67.0091 -DE/DX = 0.0 ! ! D23 D(5,1,11,13) -12.3621 -DE/DX = 0.0 ! ! D24 D(5,1,11,15) 165.8237 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.7727 -DE/DX = 0.0 ! ! D26 D(1,2,3,8) -116.5444 -DE/DX = 0.0 ! ! D27 D(1,2,3,9) 117.3734 -DE/DX = 0.0 ! ! D28 D(6,2,3,4) 118.0156 -DE/DX = 0.0 ! ! D29 D(6,2,3,8) 0.6984 -DE/DX = 0.0 ! ! D30 D(6,2,3,9) -125.3837 -DE/DX = 0.0 ! ! D31 D(7,2,3,4) -115.9311 -DE/DX = 0.0 ! ! D32 D(7,2,3,8) 126.7517 -DE/DX = 0.0 ! ! D33 D(7,2,3,9) 0.6696 -DE/DX = 0.0 ! ! D34 D(2,3,4,1) -0.7696 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -114.669 -DE/DX = 0.0 ! ! D36 D(2,3,4,12) 120.1698 -DE/DX = 0.0 ! ! D37 D(8,3,4,1) 117.3713 -DE/DX = 0.0 ! ! D38 D(8,3,4,10) 3.4719 -DE/DX = 0.0 ! ! D39 D(8,3,4,12) -121.6894 -DE/DX = 0.0 ! ! D40 D(9,3,4,1) -117.8719 -DE/DX = 0.0 ! ! D41 D(9,3,4,10) 128.2286 -DE/DX = 0.0 ! ! D42 D(9,3,4,12) 3.0674 -DE/DX = 0.0 ! ! D43 D(1,4,12,14) 113.1152 -DE/DX = 0.0 ! ! D44 D(1,4,12,16) -69.7683 -DE/DX = 0.0 ! ! D45 D(3,4,12,14) 9.7337 -DE/DX = 0.0 ! ! D46 D(3,4,12,16) -173.1498 -DE/DX = 0.0 ! ! D47 D(10,4,12,14) -118.341 -DE/DX = 0.0 ! ! D48 D(10,4,12,16) 58.7756 -DE/DX = 0.0 ! ! D49 D(1,11,15,17) -179.6887 -DE/DX = 0.0 ! ! D50 D(13,11,15,17) -1.3861 -DE/DX = 0.0 ! ! D51 D(4,12,16,21) -179.2445 -DE/DX = 0.0 ! ! D52 D(14,12,16,21) -1.8741 -DE/DX = 0.0 ! ! D53 D(11,15,17,18) -167.359 -DE/DX = 0.0 ! ! D54 D(11,15,17,19) -47.8849 -DE/DX = 0.0 ! ! D55 D(11,15,17,20) 73.7732 -DE/DX = 0.0 ! ! D56 D(12,16,21,22) -47.8672 -DE/DX = 0.0 ! ! D57 D(12,16,21,23) 73.8462 -DE/DX = 0.0 ! ! D58 D(12,16,21,24) -167.3377 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C8H12O4|PTH115|09-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.1796049374,-0.5108731616,0.0927519481|C,1.7 206437848,-0.4383317922,-0.0736850703|C,1.6620824117,1.1028419909,-0.0 169310201|C,0.1237066806,1.0441754453,0.1707181482|H,-0.3452743769,-0. 894092307,-0.8120847302|H,2.0928596616,-0.8581561361,-1.0143005868|H,2 .2837384371,-0.8963076796,0.7529282524|H,1.9873609242,1.6178384116,-0. 9270624194|H,2.1994616031,1.5493197798,0.8347661362|H,-0.4525382983,1. 479839665,-0.6746404725|C,-0.3234079042,-1.3038611905,1.2722797235|C,- 0.3577940603,1.6755044268,1.4525056199|O,-1.2778913697,-2.0428426936,1 .3044762865|O,0.2498260389,2.342422499,2.2530132403|O,0.4881181216,-1. 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AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 18:46:44 2018.