Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8716. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Ele ctrocyclic\Transition state optimisation conrotation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 -0.80739 2.04565 0.92831 H -1.46003 2.36591 1.71186 C 0.52207 2.11164 0.75867 H 1.32029 2.49399 1.3591 C 0.80873 1.43416 -0.6428 H 0.93285 2.08097 -1.4963 C -1.3709 1.32657 -0.36422 H -1.78244 1.96139 -1.13525 C 1.39452 0.08808 -0.68244 C -1.81602 -0.06994 -0.32159 O 1.20957 -0.79394 -1.48923 O -2.49937 -0.64835 -1.13651 O 2.28119 -0.05911 0.3648 O -1.3648 -0.6998 0.82078 C 2.94507 -1.34676 0.47725 H 3.7635 -1.13491 1.17305 H 2.2338 -2.0692 0.88864 H 3.31195 -1.67576 -0.50118 C -1.68931 -2.11178 0.94126 H -1.34609 -2.34871 1.95301 H -2.76807 -2.26002 0.82592 H -1.13915 -2.66965 0.1757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0689 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3419 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5828 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0695 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.5828 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0781 calculate D2E/DX2 analytically ! ! R7 R(5,7) 2.2 calculate D2E/DX2 analytically ! ! R8 R(5,9) 1.4686 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0802 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.4663 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.2096 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.3801 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.2106 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3803 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.4531 calculate D2E/DX2 analytically ! ! R16 R(14,19) 1.4538 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0955 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0943 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.095 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.0954 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 133.0697 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.1564 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 105.7738 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 133.3184 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 105.6833 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.993 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 117.7128 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 74.2988 calculate D2E/DX2 analytically ! ! A9 A(3,5,9) 119.2403 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 104.1022 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 118.8581 calculate D2E/DX2 analytically ! ! A12 A(7,5,9) 110.7192 calculate D2E/DX2 analytically ! ! A13 A(1,7,5) 74.2441 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 116.8415 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 121.1312 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 104.9707 calculate D2E/DX2 analytically ! ! A17 A(5,7,10) 110.5484 calculate D2E/DX2 analytically ! ! A18 A(8,7,10) 117.6974 calculate D2E/DX2 analytically ! ! A19 A(5,9,11) 128.7113 calculate D2E/DX2 analytically ! ! A20 A(5,9,13) 109.4847 calculate D2E/DX2 analytically ! ! A21 A(11,9,13) 121.777 calculate D2E/DX2 analytically ! ! A22 A(7,10,12) 127.3581 calculate D2E/DX2 analytically ! ! A23 A(7,10,14) 111.0642 calculate D2E/DX2 analytically ! ! A24 A(12,10,14) 121.5731 calculate D2E/DX2 analytically ! ! A25 A(9,13,15) 116.5371 calculate D2E/DX2 analytically ! ! A26 A(10,14,19) 116.028 calculate D2E/DX2 analytically ! ! A27 A(13,15,16) 102.6639 calculate D2E/DX2 analytically ! ! A28 A(13,15,17) 108.4945 calculate D2E/DX2 analytically ! ! A29 A(13,15,18) 110.4874 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 112.0091 calculate D2E/DX2 analytically ! ! A31 A(16,15,18) 112.0453 calculate D2E/DX2 analytically ! ! A32 A(17,15,18) 110.8077 calculate D2E/DX2 analytically ! ! A33 A(14,19,20) 102.5267 calculate D2E/DX2 analytically ! ! A34 A(14,19,21) 110.0393 calculate D2E/DX2 analytically ! ! A35 A(14,19,22) 108.9413 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 112.1511 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 112.2316 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 110.6237 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.716 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.8547 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -179.151 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -0.0123 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,5) -179.8776 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,8) 81.0289 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,10) -75.0653 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,5) 0.0089 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,8) -99.0846 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,10) 104.8212 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 97.954 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) 0.0089 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,9) -105.2867 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -82.777 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,7) 179.2779 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,9) 73.9822 calculate D2E/DX2 analytically ! ! D17 D(3,5,7,1) -0.0075 calculate D2E/DX2 analytically ! ! D18 D(3,5,7,8) 114.2092 calculate D2E/DX2 analytically ! ! D19 D(3,5,7,10) -117.9071 calculate D2E/DX2 analytically ! ! D20 D(6,5,7,1) -115.3137 calculate D2E/DX2 analytically ! ! D21 D(6,5,7,8) -1.0969 calculate D2E/DX2 analytically ! ! D22 D(6,5,7,10) 126.7867 calculate D2E/DX2 analytically ! ! D23 D(9,5,7,1) 115.8517 calculate D2E/DX2 analytically ! ! D24 D(9,5,7,8) -129.9316 calculate D2E/DX2 analytically ! ! D25 D(9,5,7,10) -2.0479 calculate D2E/DX2 analytically ! ! D26 D(3,5,9,11) 146.7666 calculate D2E/DX2 analytically ! ! D27 D(3,5,9,13) -35.1233 calculate D2E/DX2 analytically ! ! D28 D(6,5,9,11) -56.7406 calculate D2E/DX2 analytically ! ! D29 D(6,5,9,13) 121.3695 calculate D2E/DX2 analytically ! ! D30 D(7,5,9,11) 63.6493 calculate D2E/DX2 analytically ! ! D31 D(7,5,9,13) -118.2406 calculate D2E/DX2 analytically ! ! D32 D(1,7,10,12) 163.9895 calculate D2E/DX2 analytically ! ! D33 D(1,7,10,14) -15.235 calculate D2E/DX2 analytically ! ! D34 D(5,7,10,12) -112.4628 calculate D2E/DX2 analytically ! ! D35 D(5,7,10,14) 68.3127 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,12) 8.0918 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,14) -171.1327 calculate D2E/DX2 analytically ! ! D38 D(5,9,13,15) 179.5392 calculate D2E/DX2 analytically ! ! D39 D(11,9,13,15) -2.1955 calculate D2E/DX2 analytically ! ! D40 D(7,10,14,19) -177.0624 calculate D2E/DX2 analytically ! ! D41 D(12,10,14,19) 3.6611 calculate D2E/DX2 analytically ! ! D42 D(9,13,15,16) 165.1916 calculate D2E/DX2 analytically ! ! D43 D(9,13,15,17) -76.1116 calculate D2E/DX2 analytically ! ! D44 D(9,13,15,18) 45.5464 calculate D2E/DX2 analytically ! ! D45 D(10,14,19,20) -173.3485 calculate D2E/DX2 analytically ! ! D46 D(10,14,19,21) -53.8648 calculate D2E/DX2 analytically ! ! D47 D(10,14,19,22) 67.5725 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 117 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807393 2.045648 0.928309 2 1 0 -1.460029 2.365912 1.711858 3 6 0 0.522071 2.111641 0.758674 4 1 0 1.320290 2.493989 1.359102 5 6 0 0.808734 1.434157 -0.642798 6 1 0 0.932850 2.080969 -1.496302 7 6 0 -1.370903 1.326568 -0.364219 8 1 0 -1.782437 1.961393 -1.135251 9 6 0 1.394522 0.088076 -0.682439 10 6 0 -1.816016 -0.069938 -0.321586 11 8 0 1.209570 -0.793943 -1.489225 12 8 0 -2.499370 -0.648352 -1.136505 13 8 0 2.281187 -0.059111 0.364799 14 8 0 -1.364798 -0.699802 0.820775 15 6 0 2.945070 -1.346763 0.477254 16 1 0 3.763499 -1.134911 1.173046 17 1 0 2.233801 -2.069200 0.888638 18 1 0 3.311950 -1.675755 -0.501184 19 6 0 -1.689306 -2.111782 0.941257 20 1 0 -1.346092 -2.348714 1.953005 21 1 0 -2.768071 -2.260022 0.825922 22 1 0 -1.139154 -2.669647 0.175702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068855 0.000000 3 C 1.341866 2.214031 0.000000 4 H 2.216670 2.805533 1.069513 0.000000 5 C 2.335415 3.399979 1.582809 2.322184 0.000000 6 H 2.984700 4.012400 2.292291 2.911018 1.078072 7 C 1.582798 2.323419 2.336788 3.402239 2.200000 8 H 2.283876 2.893719 2.986684 4.016512 2.689731 9 C 3.357831 4.366882 2.633020 3.156235 1.468555 10 C 2.656174 3.192959 3.375337 4.385755 3.042169 11 O 4.239798 5.230523 3.737395 4.351520 2.416927 12 O 3.792608 4.275417 4.509808 5.540051 3.940069 13 O 3.779799 4.657467 2.821665 2.903495 2.326633 14 O 2.803526 3.194010 3.386494 4.207112 3.379359 15 C 5.078669 5.891782 4.232101 4.262504 3.681299 16 H 5.573949 6.311206 4.606372 4.378676 4.316021 17 H 5.116875 5.830291 4.519551 4.677449 4.080395 18 H 5.732476 6.633582 4.869809 4.981379 3.994709 19 C 4.249960 4.549301 4.770831 5.517734 4.617696 20 H 4.544295 4.722164 4.981087 5.560044 5.068686 21 H 4.732181 4.888264 5.471836 6.292821 5.347675 22 H 4.786490 5.274428 5.095119 5.840585 4.615779 6 7 8 9 10 6 H 0.000000 7 C 2.675446 0.000000 8 H 2.741795 1.080210 0.000000 9 C 2.201621 3.046753 3.715834 0.000000 10 C 3.682747 1.466347 2.188489 3.234616 0.000000 11 O 2.888208 3.524350 4.082803 1.209574 3.322911 12 O 4.399861 2.402118 2.706430 3.988847 1.210631 13 O 3.140327 3.973580 4.779710 1.380053 4.154313 14 O 4.287274 2.347429 3.329027 3.239483 1.380331 15 C 4.437713 5.146105 5.991109 2.409948 4.993633 16 H 5.047760 5.897809 6.758161 3.248165 5.873592 17 H 4.960274 5.108305 6.039203 2.797590 4.675758 18 H 4.556682 5.564334 6.291555 2.611606 5.376517 19 C 5.513307 3.691598 4.572889 4.121378 2.404154 20 H 6.059157 4.344864 5.320220 4.516024 3.253830 21 H 6.159038 4.028913 4.757943 5.011576 2.649462 22 H 5.445838 4.039178 4.855815 3.841999 2.732018 11 12 13 14 15 11 O 0.000000 12 O 3.728518 0.000000 13 O 2.264011 5.045279 0.000000 14 O 3.460106 2.262929 3.729826 0.000000 15 C 2.680412 5.721357 1.453078 4.371673 0.000000 16 H 3.704929 6.692854 2.001963 5.158764 1.094913 17 H 2.886098 5.340685 2.077766 3.850944 1.094100 18 H 2.484717 5.935540 2.103791 4.957018 1.095526 19 C 4.005924 2.667382 4.506726 1.453791 4.719957 20 H 4.560446 3.710304 4.574039 2.000301 4.647130 21 H 4.830209 2.553586 5.527355 2.098449 5.796170 22 H 3.436095 2.767256 4.306900 2.085024 4.303701 16 17 18 19 20 16 H 0.000000 17 H 1.814872 0.000000 18 H 1.816440 1.802445 0.000000 19 C 5.544464 3.923691 5.223343 0.000000 20 H 5.309385 3.745215 5.307850 1.094334 0.000000 21 H 6.636850 5.005903 6.250539 1.094994 1.816647 22 H 5.233175 3.499377 4.610675 1.095425 1.817863 21 22 21 H 0.000000 22 H 1.801097 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.807393 2.045648 -0.928309 2 1 0 1.460029 2.365912 -1.711858 3 6 0 -0.522071 2.111641 -0.758674 4 1 0 -1.320290 2.493989 -1.359102 5 6 0 -0.808734 1.434157 0.642798 6 1 0 -0.932850 2.080969 1.496302 7 6 0 1.370903 1.326568 0.364219 8 1 0 1.782437 1.961393 1.135251 9 6 0 -1.394522 0.088076 0.682439 10 6 0 1.816016 -0.069938 0.321586 11 8 0 -1.209570 -0.793943 1.489225 12 8 0 2.499370 -0.648352 1.136505 13 8 0 -2.281187 -0.059111 -0.364799 14 8 0 1.364798 -0.699802 -0.820775 15 6 0 -2.945070 -1.346763 -0.477254 16 1 0 -3.763499 -1.134911 -1.173046 17 1 0 -2.233801 -2.069200 -0.888638 18 1 0 -3.311950 -1.675755 0.501184 19 6 0 1.689306 -2.111782 -0.941257 20 1 0 1.346092 -2.348714 -1.953005 21 1 0 2.768071 -2.260022 -0.825922 22 1 0 1.139154 -2.669647 -0.175702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1911711 0.7701205 0.6128742 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4805815907 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.131693664630 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.50D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.61D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.66D-04 Max=1.11D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=2.08D-04 Max=4.40D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.96D-05 Max=6.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=9.19D-06 Max=8.98D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.98D-06 Max=1.91D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=4.07D-07 Max=5.09D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 36 RMS=7.53D-08 Max=7.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.06D-08 Max=1.06D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.06D-09 Max=1.52D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18537 -1.17980 -1.12409 -1.11979 -1.06646 Alpha occ. eigenvalues -- -0.98590 -0.96100 -0.89123 -0.88382 -0.77485 Alpha occ. eigenvalues -- -0.76503 -0.71526 -0.65426 -0.63897 -0.62272 Alpha occ. eigenvalues -- -0.61570 -0.61051 -0.60287 -0.59465 -0.54126 Alpha occ. eigenvalues -- -0.53393 -0.52862 -0.52425 -0.51956 -0.49211 Alpha occ. eigenvalues -- -0.48166 -0.46439 -0.42455 -0.41838 -0.41559 Alpha occ. eigenvalues -- -0.40825 -0.39004 -0.36904 Alpha virt. eigenvalues -- -0.06207 0.01256 0.02396 0.03804 0.04740 Alpha virt. eigenvalues -- 0.04850 0.08798 0.10926 0.11332 0.11947 Alpha virt. eigenvalues -- 0.12659 0.13045 0.16660 0.17106 0.18136 Alpha virt. eigenvalues -- 0.18749 0.18881 0.19086 0.19398 0.19404 Alpha virt. eigenvalues -- 0.19635 0.20470 0.20497 0.20760 0.20964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.116555 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.834895 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112891 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.832133 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.193033 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.820883 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.204871 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821458 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.389657 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.395189 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.496667 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.492280 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.423352 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.426093 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177712 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843629 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853732 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846641 19 C 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 H 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 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.176489 0.000000 0.000000 0.000000 20 H 0.000000 0.845401 0.000000 0.000000 21 H 0.000000 0.000000 0.849080 0.000000 22 H 0.000000 0.000000 0.000000 0.847358 Mulliken charges: 1 1 C -0.116555 2 H 0.165105 3 C -0.112891 4 H 0.167867 5 C -0.193033 6 H 0.179117 7 C -0.204871 8 H 0.178542 9 C 0.610343 10 C 0.604811 11 O -0.496667 12 O -0.492280 13 O -0.423352 14 O -0.426093 15 C -0.177712 16 H 0.156371 17 H 0.146268 18 H 0.153359 19 C -0.176489 20 H 0.154599 21 H 0.150920 22 H 0.152642 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048550 3 C 0.054976 5 C -0.013916 7 C -0.026330 9 C 0.610343 10 C 0.604811 11 O -0.496667 12 O -0.492280 13 O -0.423352 14 O -0.426093 15 C 0.278285 19 C 0.281672 APT charges: 1 1 C -0.116555 2 H 0.165105 3 C -0.112891 4 H 0.167867 5 C -0.193033 6 H 0.179117 7 C -0.204871 8 H 0.178542 9 C 0.610343 10 C 0.604811 11 O -0.496667 12 O -0.492280 13 O -0.423352 14 O -0.426093 15 C -0.177712 16 H 0.156371 17 H 0.146268 18 H 0.153359 19 C -0.176489 20 H 0.154599 21 H 0.150920 22 H 0.152642 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.048550 3 C 0.054976 5 C -0.013916 7 C -0.026330 9 C 0.610343 10 C 0.604811 11 O -0.496667 12 O -0.492280 13 O -0.423352 14 O -0.426093 15 C 0.278285 19 C 0.281672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7681 Y= 1.3718 Z= -2.9207 Tot= 3.6794 N-N= 4.264805815907D+02 E-N=-7.687295299060D+02 KE=-3.948720025944D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 97.910 -5.510 52.671 12.040 -8.103 59.890 Calling FoFJK, ICntrl= 100147 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 -0.002204881 -0.023458005 -0.044749918 2 1 0.000001778 -0.000001181 0.000002408 3 6 -0.006360731 -0.022266892 -0.043588305 4 1 -0.000001134 0.000001309 -0.000001236 5 6 -0.077635514 0.018554872 0.054773547 6 1 0.000000954 0.000005846 -0.000006186 7 6 0.086186804 0.027180781 0.033570825 8 1 0.000001849 0.000003546 -0.000004161 9 6 0.000030080 -0.000002020 0.000019670 10 6 0.000015827 -0.000018575 0.000044347 11 8 -0.000006141 -0.000005492 -0.000011645 12 8 -0.000011167 -0.000002990 -0.000015856 13 8 -0.000012330 -0.000002224 -0.000008854 14 8 -0.000007763 0.000005717 -0.000024162 15 6 0.000005375 -0.000001857 -0.000000485 16 1 -0.000000329 0.000000632 -0.000001457 17 1 -0.000001253 0.000001851 0.000000830 18 1 -0.000001451 -0.000000064 -0.000000223 19 6 -0.000000289 -0.000000259 0.000001331 20 1 -0.000000130 0.000001420 0.000000445 21 1 -0.000000349 0.000001042 -0.000000870 22 1 0.000000796 0.000002543 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.086186804 RMS 0.018933525 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064898854 RMS 0.009792704 Search for a saddle point. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01513 0.00023 0.00038 0.00086 0.00174 Eigenvalues --- 0.00372 0.00988 0.01246 0.01428 0.01542 Eigenvalues --- 0.01607 0.01919 0.02310 0.03517 0.03655 Eigenvalues --- 0.04110 0.04323 0.04512 0.05003 0.05911 Eigenvalues --- 0.06013 0.06018 0.06045 0.06064 0.08079 Eigenvalues --- 0.08176 0.11300 0.11396 0.12324 0.12935 Eigenvalues --- 0.13523 0.14258 0.14279 0.14840 0.14883 Eigenvalues --- 0.16948 0.18064 0.18376 0.21629 0.21835 Eigenvalues --- 0.22520 0.25863 0.25899 0.26283 0.26321 Eigenvalues --- 0.26566 0.26788 0.27700 0.27709 0.28040 Eigenvalues --- 0.28083 0.36180 0.36652 0.41544 0.43702 Eigenvalues --- 0.50465 0.50718 0.60494 0.91118 0.91628 Eigenvectors required to have negative eigenvalues: R7 D32 A3 A13 A8 1 0.81743 0.14900 0.14741 -0.14679 -0.14504 A5 D10 D7 D33 D26 1 0.14442 -0.14116 -0.13700 0.13666 -0.12734 RFO step: Lambda0=4.425579887D-02 Lambda=-3.33485973D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.06054408 RMS(Int)= 0.00229604 Iteration 2 RMS(Cart)= 0.00625373 RMS(Int)= 0.00079710 Iteration 3 RMS(Cart)= 0.00000523 RMS(Int)= 0.00079709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01984 0.00000 0.00000 0.01250 0.01250 2.03235 R2 2.53576 -0.01990 0.00000 -0.00566 -0.00348 2.53228 R3 2.99105 -0.05300 0.00000 -0.10366 -0.10298 2.88807 R4 2.02109 0.00000 0.00000 0.01213 0.01213 2.03321 R5 2.99108 -0.05274 0.00000 -0.10319 -0.10248 2.88860 R6 2.03726 0.00001 0.00000 0.00093 0.00093 2.03819 R7 4.15740 -0.06490 0.00000 0.22156 0.21939 4.37679 R8 2.77517 0.00001 0.00000 -0.00295 -0.00295 2.77222 R9 2.04130 0.00000 0.00000 0.00118 0.00118 2.04248 R10 2.77099 0.00001 0.00000 -0.00656 -0.00656 2.76444 R11 2.28576 0.00001 0.00000 0.00065 0.00065 2.28642 R12 2.60792 -0.00001 0.00000 0.00033 0.00033 2.60826 R13 2.28776 0.00002 0.00000 0.00137 0.00137 2.28914 R14 2.60845 -0.00003 0.00000 0.00226 0.00226 2.61071 R15 2.74592 0.00000 0.00000 -0.00004 -0.00004 2.74588 R16 2.74727 0.00000 0.00000 -0.00037 -0.00037 2.74689 R17 2.06909 0.00000 0.00000 0.00008 0.00008 2.06917 R18 2.06755 0.00000 0.00000 -0.00001 -0.00001 2.06754 R19 2.07024 0.00000 0.00000 0.00005 0.00005 2.07029 R20 2.06799 0.00000 0.00000 -0.00014 -0.00014 2.06785 R21 2.06924 0.00000 0.00000 0.00012 0.00012 2.06936 R22 2.07005 0.00000 0.00000 0.00022 0.00022 2.07027 A1 2.32250 0.00124 0.00000 -0.04093 -0.04156 2.28094 A2 2.11458 0.00125 0.00000 -0.00975 -0.01038 2.10420 A3 1.84610 -0.00249 0.00000 0.05067 0.05194 1.89804 A4 2.32684 0.00159 0.00000 -0.03946 -0.04011 2.28673 A5 1.84452 -0.00318 0.00000 0.04772 0.04902 1.89354 A6 2.11173 0.00159 0.00000 -0.00824 -0.00889 2.10284 A7 2.05448 -0.00025 0.00000 0.01802 0.01539 2.06987 A8 1.29676 0.00299 0.00000 -0.04843 -0.04977 1.24699 A9 2.08114 -0.00082 0.00000 0.01324 0.01149 2.09263 A10 1.81693 -0.00075 0.00000 -0.03167 -0.03076 1.78616 A11 2.07446 0.00068 0.00000 0.01398 0.01136 2.08583 A12 1.93241 -0.00122 0.00000 -0.02812 -0.02711 1.90531 A13 1.29580 0.00268 0.00000 -0.04996 -0.05119 1.24461 A14 2.03927 -0.00015 0.00000 0.01638 0.01468 2.05395 A15 2.11414 -0.00081 0.00000 0.01727 0.01444 2.12858 A16 1.83209 -0.00055 0.00000 -0.01344 -0.01281 1.81928 A17 1.92943 -0.00127 0.00000 -0.04420 -0.04276 1.88668 A18 2.05421 0.00062 0.00000 0.01243 0.00988 2.06408 A19 2.24644 -0.00001 0.00000 -0.00241 -0.00241 2.24402 A20 1.91087 0.00001 0.00000 0.00193 0.00192 1.91279 A21 2.12541 0.00000 0.00000 0.00066 0.00066 2.12607 A22 2.22282 -0.00001 0.00000 0.00059 0.00058 2.22340 A23 1.93844 0.00001 0.00000 0.00152 0.00152 1.93995 A24 2.12185 0.00000 0.00000 -0.00204 -0.00204 2.11981 A25 2.03396 0.00000 0.00000 -0.00067 -0.00067 2.03328 A26 2.02507 0.00000 0.00000 -0.00163 -0.00163 2.02344 A27 1.79182 0.00000 0.00000 -0.00024 -0.00024 1.79158 A28 1.89359 0.00000 0.00000 -0.00009 -0.00009 1.89350 A29 1.92837 0.00000 0.00000 0.00012 0.00012 1.92849 A30 1.95493 0.00000 0.00000 0.00018 0.00018 1.95511 A31 1.95556 0.00000 0.00000 -0.00005 -0.00005 1.95551 A32 1.93396 0.00000 0.00000 0.00006 0.00006 1.93402 A33 1.78943 0.00000 0.00000 0.00011 0.00011 1.78954 A34 1.92055 0.00000 0.00000 0.00009 0.00009 1.92063 A35 1.90138 0.00000 0.00000 -0.00013 -0.00013 1.90126 A36 1.95741 0.00000 0.00000 -0.00003 -0.00003 1.95738 A37 1.95881 0.00000 0.00000 0.00053 0.00053 1.95934 A38 1.93075 0.00000 0.00000 -0.00052 -0.00052 1.93022 D1 0.01250 0.00007 0.00000 0.00115 0.00120 0.01369 D2 3.13906 -0.00019 0.00000 0.00307 0.00334 -3.14079 D3 -3.12678 0.00009 0.00000 0.00111 0.00120 -3.12558 D4 -0.00022 -0.00017 0.00000 0.00304 0.00335 0.00313 D5 -3.13946 0.00014 0.00000 -0.00217 -0.00216 3.14157 D6 1.41422 -0.00052 0.00000 0.03985 0.04058 1.45480 D7 -1.31014 0.00023 0.00000 -0.08390 -0.08427 -1.39441 D8 0.00016 0.00012 0.00000 -0.00220 -0.00222 -0.00207 D9 -1.72935 -0.00054 0.00000 0.03981 0.04051 -1.68884 D10 1.82948 0.00021 0.00000 -0.08394 -0.08434 1.74514 D11 1.70962 0.00077 0.00000 -0.06618 -0.06703 1.64259 D12 0.00016 0.00012 0.00000 -0.00220 -0.00222 -0.00206 D13 -1.83760 -0.00009 0.00000 0.05648 0.05675 -1.78085 D14 -1.44473 0.00056 0.00000 -0.06495 -0.06555 -1.51028 D15 3.12899 -0.00009 0.00000 -0.00098 -0.00074 3.12825 D16 1.29123 -0.00030 0.00000 0.05770 0.05823 1.34946 D17 -0.00013 -0.00010 0.00000 0.00186 0.00194 0.00181 D18 1.99333 0.00029 0.00000 0.01333 0.01289 2.00622 D19 -2.05787 -0.00012 0.00000 -0.00831 -0.00870 -2.06657 D20 -2.01260 -0.00041 0.00000 -0.01610 -0.01573 -2.02833 D21 -0.01914 -0.00002 0.00000 -0.00463 -0.00478 -0.02393 D22 2.21285 -0.00043 0.00000 -0.02627 -0.02637 2.18647 D23 2.02199 0.00003 0.00000 0.00599 0.00621 2.02820 D24 -2.26773 0.00042 0.00000 0.01746 0.01716 -2.25058 D25 -0.03574 0.00001 0.00000 -0.00418 -0.00443 -0.04018 D26 2.56156 0.00125 0.00000 -0.05634 -0.05721 2.50435 D27 -0.61302 0.00125 0.00000 -0.04987 -0.05074 -0.66376 D28 -0.99031 0.00016 0.00000 0.06865 0.06864 -0.92167 D29 2.11830 0.00016 0.00000 0.07512 0.07511 2.19341 D30 1.11089 -0.00141 0.00000 0.01162 0.01251 1.12340 D31 -2.06369 -0.00141 0.00000 0.01810 0.01898 -2.04471 D32 2.86216 -0.00107 0.00000 0.07961 0.08061 2.94276 D33 -0.26590 -0.00107 0.00000 0.07327 0.07426 -0.19164 D34 -1.96285 0.00120 0.00000 -0.00042 -0.00144 -1.96429 D35 1.19228 0.00120 0.00000 -0.00676 -0.00779 1.18449 D36 0.14123 -0.00013 0.00000 -0.04607 -0.04604 0.09518 D37 -2.98683 -0.00013 0.00000 -0.05242 -0.05239 -3.03922 D38 3.13355 0.00000 0.00000 -0.00583 -0.00584 3.12771 D39 -0.03832 0.00000 0.00000 0.00004 0.00005 -0.03827 D40 -3.09032 0.00000 0.00000 0.00226 0.00226 -3.08806 D41 0.06390 0.00000 0.00000 -0.00368 -0.00367 0.06023 D42 2.88314 0.00000 0.00000 -0.00009 -0.00009 2.88305 D43 -1.32840 0.00000 0.00000 -0.00004 -0.00004 -1.32844 D44 0.79493 0.00000 0.00000 0.00005 0.00005 0.79498 D45 -3.02550 0.00000 0.00000 0.00088 0.00088 -3.02462 D46 -0.94012 0.00000 0.00000 0.00095 0.00095 -0.93917 D47 1.17936 0.00000 0.00000 0.00028 0.00028 1.17964 Item Value Threshold Converged? Maximum Force 0.064899 0.000450 NO RMS Force 0.009793 0.000300 NO Maximum Displacement 0.195348 0.001800 NO RMS Displacement 0.057321 0.001200 NO Predicted change in Energy= 5.585994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816652 2.047763 0.881808 2 1 0 -1.434248 2.391386 1.692448 3 6 0 0.510635 2.109082 0.707995 4 1 0 1.287728 2.505499 1.337760 5 6 0 0.854049 1.464429 -0.634780 6 1 0 0.941346 2.097174 -1.503869 7 6 0 -1.439343 1.355562 -0.330142 8 1 0 -1.841636 1.981454 -1.114120 9 6 0 1.399824 0.103308 -0.674177 10 6 0 -1.827572 -0.054572 -0.301710 11 8 0 1.193084 -0.769156 -1.486563 12 8 0 -2.492913 -0.651006 -1.119620 13 8 0 2.268409 -0.077897 0.383064 14 8 0 -1.338206 -0.683690 0.826721 15 6 0 2.884917 -1.388626 0.498297 16 1 0 3.702184 -1.207989 1.204251 17 1 0 2.143714 -2.086693 0.898752 18 1 0 3.251397 -1.727214 -0.477040 19 6 0 -1.604971 -2.109142 0.926003 20 1 0 -1.242718 -2.349131 1.930287 21 1 0 -2.678097 -2.298573 0.817967 22 1 0 -1.040957 -2.631555 0.145502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075471 0.000000 3 C 1.340024 2.198048 0.000000 4 H 2.201325 2.747359 1.075929 0.000000 5 C 2.330571 3.392866 1.528579 2.272183 0.000000 6 H 2.963859 3.993301 2.253441 2.891638 1.078565 7 C 1.528303 2.272406 2.334081 3.397230 2.316097 8 H 2.244709 2.865455 2.978182 4.009895 2.786359 9 C 3.333881 4.343752 2.593103 3.135439 1.466995 10 C 2.615814 3.180264 3.341873 4.352806 3.099902 11 O 4.193240 5.195961 3.683215 4.325404 2.414412 12 O 3.754853 4.276055 4.469850 5.504134 3.989022 13 O 3.779521 4.639129 2.824575 2.923545 2.327056 14 O 2.781347 3.196061 3.351400 4.162645 3.399468 15 C 5.065320 5.862565 4.232629 4.291843 3.680789 16 H 5.578868 6.291007 4.629818 4.431412 4.316912 17 H 5.085055 5.786619 4.506424 4.691872 4.077429 18 H 5.713664 6.604909 4.861404 5.006531 3.994841 19 C 4.231224 4.568516 4.724059 5.461883 4.610124 20 H 4.540211 4.750342 4.944078 5.506512 5.051657 21 H 4.728603 4.930273 5.441280 6.251164 5.361597 22 H 4.742202 5.270452 5.019709 5.764857 4.580063 6 7 8 9 10 6 H 0.000000 7 C 2.755958 0.000000 8 H 2.812523 1.080833 0.000000 9 C 2.207734 3.122078 3.772008 0.000000 10 C 3.707034 1.462877 2.192170 3.252651 0.000000 11 O 2.877415 3.575110 4.112675 1.209919 3.322480 12 O 4.415232 2.399917 2.711833 3.990089 1.211359 13 O 3.170575 4.038675 4.834765 1.380230 4.152893 14 O 4.284998 2.346724 3.335161 3.220072 1.381530 15 C 4.465079 5.188073 6.024751 2.409577 4.962586 16 H 5.087262 5.946550 6.803038 3.247900 5.846066 17 H 4.972224 5.118359 6.040238 2.797066 4.619711 18 H 4.584393 5.614992 6.332383 2.611130 5.350178 19 C 5.484624 3.689107 4.577236 4.060087 2.403766 20 H 6.027702 4.344301 5.327389 4.447552 3.254053 21 H 6.149299 4.025589 4.769828 4.962355 2.648133 22 H 5.386170 4.035103 4.848462 3.756163 2.731228 11 12 13 14 15 11 O 0.000000 12 O 3.706101 0.000000 13 O 2.264877 5.025605 0.000000 14 O 3.430162 2.263329 3.683950 0.000000 15 C 2.680617 5.664167 1.453056 4.294130 0.000000 16 H 3.705217 6.640018 2.001791 5.081628 1.094955 17 H 2.886057 5.256741 2.077677 3.754646 1.094095 18 H 2.484686 5.879476 2.103876 4.883973 1.095551 19 C 3.930032 2.664428 4.407246 1.453593 4.567403 20 H 4.483784 3.707903 4.458746 2.000167 4.473314 21 H 4.757733 2.550100 5.439528 2.098388 5.646000 22 H 3.335132 2.762478 4.186826 2.084849 4.133016 16 17 18 19 20 16 H 0.000000 17 H 1.815015 0.000000 18 H 1.816465 1.802496 0.000000 19 C 5.390306 3.748851 5.069390 0.000000 20 H 5.126538 3.549769 5.136057 1.094261 0.000000 21 H 6.484333 4.827140 6.096097 1.095059 1.816624 22 H 5.064078 3.317588 4.430542 1.095541 1.818221 21 22 21 H 0.000000 22 H 1.800921 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.868466 2.004835 -0.916979 2 1 0 1.491297 2.317495 -1.736103 3 6 0 -0.455623 2.106675 -0.737868 4 1 0 -1.224459 2.514685 -1.370359 5 6 0 -0.810130 1.494041 0.616960 6 1 0 -0.874911 2.143108 1.475922 7 6 0 1.477630 1.315089 0.303217 8 1 0 1.901596 1.942006 1.074857 9 6 0 -1.394039 0.149802 0.681360 10 6 0 1.825593 -0.105784 0.296148 11 8 0 -1.207853 -0.714811 1.507002 12 8 0 2.478040 -0.707458 1.120582 13 8 0 -2.272934 -0.023876 -0.368599 14 8 0 1.312695 -0.739073 -0.819426 15 6 0 -2.926929 -1.318262 -0.459298 16 1 0 -3.742435 -1.126017 -1.164222 17 1 0 -2.207910 -2.043552 -0.851739 18 1 0 -3.297744 -1.630337 0.523218 19 6 0 1.538439 -2.172960 -0.896502 20 1 0 1.164278 -2.418915 -1.894960 21 1 0 2.606318 -2.391021 -0.790484 22 1 0 0.963944 -2.666328 -0.104825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1916082 0.7845381 0.6175166 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.4346539347 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.007505 -0.002852 0.014110 Ang= 1.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.125897245733 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9968 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004353856 -0.012977727 -0.023852929 2 1 0.000132078 0.000410266 0.000197034 3 6 -0.000406808 -0.011716710 -0.024168900 4 1 -0.000071497 -0.000046774 0.000443244 5 6 -0.068363705 0.009244730 0.034620822 6 1 0.000992651 -0.000347929 -0.000994184 7 6 0.073563254 0.016532626 0.015507648 8 1 -0.001720134 -0.000384258 -0.000339812 9 6 0.001725019 -0.000374402 -0.000578771 10 6 -0.001343849 -0.000595759 -0.000750110 11 8 0.000174672 0.000137489 -0.000147668 12 8 -0.000050516 0.000055652 0.000016304 13 8 -0.000030455 0.000007006 -0.000106395 14 8 -0.000265564 0.000089800 0.000155567 15 6 -0.000020217 -0.000025268 0.000009826 16 1 -0.000001120 -0.000000794 0.000002619 17 1 -0.000002181 0.000005347 0.000011171 18 1 0.000003828 0.000005841 0.000000024 19 6 0.000047121 -0.000047981 -0.000012061 20 1 -0.000010224 0.000012695 0.000003677 21 1 0.000000018 0.000004050 0.000000830 22 1 0.000001486 0.000012101 -0.000017937 ------------------------------------------------------------------- Cartesian Forces: Max 0.073563254 RMS 0.014234545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053314147 RMS 0.006815409 Search for a saddle point. Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01811 0.00023 0.00038 0.00086 0.00173 Eigenvalues --- 0.00367 0.00987 0.01247 0.01426 0.01541 Eigenvalues --- 0.01606 0.01914 0.02321 0.03518 0.03653 Eigenvalues --- 0.04109 0.04314 0.04499 0.04988 0.05890 Eigenvalues --- 0.06013 0.06017 0.06045 0.06060 0.08079 Eigenvalues --- 0.08234 0.11300 0.11396 0.12318 0.12936 Eigenvalues --- 0.13523 0.14258 0.14279 0.14840 0.14883 Eigenvalues --- 0.16947 0.18065 0.18361 0.21631 0.21858 Eigenvalues --- 0.23199 0.25863 0.25899 0.26283 0.26321 Eigenvalues --- 0.26566 0.26794 0.27700 0.27711 0.28042 Eigenvalues --- 0.28339 0.36180 0.36655 0.41544 0.43735 Eigenvalues --- 0.50465 0.50720 0.60469 0.91118 0.91628 Eigenvectors required to have negative eigenvalues: R7 D10 D32 D7 A3 1 0.80639 -0.15893 0.15794 -0.15361 0.15054 A13 A8 A5 D33 D26 1 -0.15004 -0.14810 0.14757 0.14665 -0.12694 RFO step: Lambda0=3.906653319D-02 Lambda=-1.62589027D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.07213523 RMS(Int)= 0.00377167 Iteration 2 RMS(Cart)= 0.01048051 RMS(Int)= 0.00099922 Iteration 3 RMS(Cart)= 0.00001398 RMS(Int)= 0.00099918 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00099918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03235 0.00020 0.00000 0.01198 0.01198 2.04432 R2 2.53228 -0.01338 0.00000 -0.00447 -0.00249 2.52979 R3 2.88807 -0.03025 0.00000 -0.06539 -0.06474 2.82333 R4 2.03321 0.00019 0.00000 0.01172 0.01172 2.04493 R5 2.88860 -0.03017 0.00000 -0.06625 -0.06544 2.82316 R6 2.03819 0.00068 0.00000 0.00117 0.00117 2.03936 R7 4.37679 -0.05331 0.00000 0.23873 0.23676 4.61354 R8 2.77222 0.00094 0.00000 -0.00363 -0.00363 2.76859 R9 2.04248 0.00066 0.00000 0.00147 0.00147 2.04395 R10 2.76444 0.00087 0.00000 -0.00845 -0.00845 2.75599 R11 2.28642 -0.00003 0.00000 0.00098 0.00098 2.28740 R12 2.60826 -0.00009 0.00000 -0.00008 -0.00008 2.60818 R13 2.28914 -0.00001 0.00000 0.00176 0.00176 2.29090 R14 2.61071 -0.00001 0.00000 0.00278 0.00278 2.61350 R15 2.74588 0.00001 0.00000 -0.00004 -0.00004 2.74584 R16 2.74689 0.00001 0.00000 -0.00044 -0.00044 2.74645 R17 2.06917 0.00000 0.00000 0.00009 0.00009 2.06926 R18 2.06754 0.00000 0.00000 -0.00003 -0.00003 2.06751 R19 2.07029 0.00000 0.00000 0.00009 0.00009 2.07038 R20 2.06785 0.00000 0.00000 -0.00023 -0.00023 2.06762 R21 2.06936 0.00000 0.00000 0.00021 0.00021 2.06957 R22 2.07027 0.00001 0.00000 0.00027 0.00027 2.07055 A1 2.28094 0.00144 0.00000 -0.03834 -0.03872 2.24222 A2 2.10420 0.00213 0.00000 -0.01508 -0.01546 2.08874 A3 1.89804 -0.00357 0.00000 0.05343 0.05419 1.95223 A4 2.28673 0.00164 0.00000 -0.03732 -0.03778 2.24896 A5 1.89354 -0.00397 0.00000 0.05075 0.05165 1.94519 A6 2.10284 0.00233 0.00000 -0.01337 -0.01383 2.08901 A7 2.06987 0.00013 0.00000 0.01792 0.01331 2.08318 A8 1.24699 0.00388 0.00000 -0.05122 -0.05223 1.19475 A9 2.09263 -0.00041 0.00000 0.01269 0.01115 2.10378 A10 1.78616 -0.00078 0.00000 -0.05517 -0.05421 1.73196 A11 2.08583 -0.00031 0.00000 0.00578 0.00242 2.08824 A12 1.90531 -0.00067 0.00000 -0.01564 -0.01484 1.89047 A13 1.24461 0.00366 0.00000 -0.05301 -0.05379 1.19083 A14 2.05395 0.00010 0.00000 0.01458 0.01302 2.06697 A15 2.12858 -0.00030 0.00000 0.01901 0.01412 2.14270 A16 1.81928 -0.00040 0.00000 -0.00392 -0.00366 1.81561 A17 1.88668 -0.00102 0.00000 -0.06475 -0.06308 1.82359 A18 2.06408 -0.00036 0.00000 0.00398 0.00073 2.06481 A19 2.24402 -0.00009 0.00000 -0.00435 -0.00435 2.23967 A20 1.91279 0.00007 0.00000 0.00356 0.00355 1.91634 A21 2.12607 0.00002 0.00000 0.00095 0.00094 2.12701 A22 2.22340 -0.00006 0.00000 -0.00053 -0.00053 2.22287 A23 1.93995 0.00003 0.00000 0.00289 0.00289 1.94284 A24 2.11981 0.00003 0.00000 -0.00233 -0.00233 2.11748 A25 2.03328 0.00002 0.00000 -0.00071 -0.00071 2.03258 A26 2.02344 -0.00001 0.00000 -0.00198 -0.00198 2.02146 A27 1.79158 0.00000 0.00000 -0.00019 -0.00019 1.79140 A28 1.89350 -0.00001 0.00000 -0.00020 -0.00020 1.89330 A29 1.92849 0.00000 0.00000 0.00014 0.00014 1.92863 A30 1.95511 0.00000 0.00000 0.00016 0.00016 1.95527 A31 1.95551 0.00000 0.00000 -0.00014 -0.00014 1.95537 A32 1.93402 0.00001 0.00000 0.00019 0.00019 1.93421 A33 1.78954 -0.00001 0.00000 0.00022 0.00022 1.78976 A34 1.92063 0.00000 0.00000 0.00007 0.00007 1.92071 A35 1.90126 -0.00002 0.00000 -0.00030 -0.00030 1.90096 A36 1.95738 0.00000 0.00000 -0.00012 -0.00012 1.95725 A37 1.95934 0.00002 0.00000 0.00099 0.00099 1.96033 A38 1.93022 0.00001 0.00000 -0.00080 -0.00080 1.92942 D1 0.01369 0.00008 0.00000 0.01391 0.01419 0.02788 D2 -3.14079 -0.00002 0.00000 0.01905 0.01985 -3.12094 D3 -3.12558 0.00001 0.00000 0.01100 0.01169 -3.11389 D4 0.00313 -0.00009 0.00000 0.01615 0.01735 0.02048 D5 3.14157 -0.00001 0.00000 -0.01302 -0.01269 3.12888 D6 1.45480 -0.00131 0.00000 0.02153 0.02261 1.47741 D7 -1.39441 0.00094 0.00000 -0.12562 -0.12583 -1.52024 D8 -0.00207 0.00005 0.00000 -0.01051 -0.01049 -0.01256 D9 -1.68884 -0.00124 0.00000 0.02404 0.02481 -1.66403 D10 1.74514 0.00100 0.00000 -0.12311 -0.12363 1.62151 D11 1.64259 0.00112 0.00000 -0.10743 -0.10845 1.53413 D12 -0.00206 0.00005 0.00000 -0.01048 -0.01044 -0.01251 D13 -1.78085 -0.00125 0.00000 0.03718 0.03751 -1.74334 D14 -1.51028 0.00104 0.00000 -0.10321 -0.10365 -1.61393 D15 3.12825 -0.00003 0.00000 -0.00625 -0.00564 3.12261 D16 1.34946 -0.00133 0.00000 0.04140 0.04232 1.39178 D17 0.00181 -0.00004 0.00000 0.00924 0.00942 0.01123 D18 2.00622 0.00062 0.00000 0.01921 0.01876 2.02497 D19 -2.06657 -0.00062 0.00000 -0.01460 -0.01517 -2.08173 D20 -2.02833 -0.00069 0.00000 -0.02041 -0.02031 -2.04865 D21 -0.02393 -0.00003 0.00000 -0.01043 -0.01098 -0.03491 D22 2.18647 -0.00127 0.00000 -0.04425 -0.04490 2.14157 D23 2.02820 0.00052 0.00000 0.01470 0.01470 2.04290 D24 -2.25058 0.00118 0.00000 0.02467 0.02404 -2.22654 D25 -0.04018 -0.00006 0.00000 -0.00914 -0.00989 -0.05006 D26 2.50435 0.00228 0.00000 -0.04761 -0.04816 2.45619 D27 -0.66376 0.00217 0.00000 -0.04033 -0.04089 -0.70465 D28 -0.92167 -0.00005 0.00000 0.10030 0.10000 -0.82167 D29 2.19341 -0.00015 0.00000 0.10757 0.10727 2.30067 D30 1.12340 -0.00185 0.00000 0.01780 0.01866 1.14206 D31 -2.04471 -0.00195 0.00000 0.02507 0.02593 -2.01878 D32 2.94276 -0.00197 0.00000 0.10752 0.10848 3.05125 D33 -0.19164 -0.00180 0.00000 0.10188 0.10284 -0.08879 D34 -1.96429 0.00177 0.00000 0.01104 0.00967 -1.95462 D35 1.18449 0.00194 0.00000 0.00541 0.00403 1.18852 D36 0.09518 0.00022 0.00000 -0.04217 -0.04176 0.05343 D37 -3.03922 0.00038 0.00000 -0.04780 -0.04739 -3.08661 D38 3.12771 0.00000 0.00000 -0.00872 -0.00873 3.11899 D39 -0.03827 -0.00009 0.00000 -0.00212 -0.00211 -0.04039 D40 -3.08806 -0.00001 0.00000 0.00458 0.00458 -3.08349 D41 0.06023 0.00014 0.00000 -0.00068 -0.00068 0.05955 D42 2.88305 0.00000 0.00000 -0.00022 -0.00022 2.88283 D43 -1.32844 -0.00001 0.00000 -0.00022 -0.00022 -1.32866 D44 0.79498 0.00000 0.00000 -0.00002 -0.00002 0.79496 D45 -3.02462 0.00001 0.00000 0.00205 0.00205 -3.02257 D46 -0.93917 0.00000 0.00000 0.00206 0.00206 -0.93711 D47 1.17964 -0.00001 0.00000 0.00093 0.00093 1.18057 Item Value Threshold Converged? Maximum Force 0.053314 0.000450 NO RMS Force 0.006815 0.000300 NO Maximum Displacement 0.241424 0.001800 NO RMS Displacement 0.066279 0.001200 NO Predicted change in Energy= 1.073845D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828749 2.069684 0.846861 2 1 0 -1.408205 2.457310 1.674077 3 6 0 0.497650 2.106610 0.669561 4 1 0 1.259227 2.508705 1.324793 5 6 0 0.893096 1.480185 -0.627783 6 1 0 0.919750 2.085184 -1.521039 7 6 0 -1.522822 1.389545 -0.287968 8 1 0 -1.922963 1.999384 -1.086636 9 6 0 1.404402 0.107776 -0.666487 10 6 0 -1.837084 -0.034583 -0.281426 11 8 0 1.180949 -0.753613 -1.486998 12 8 0 -2.469576 -0.652186 -1.110984 13 8 0 2.250865 -0.106055 0.402482 14 8 0 -1.313359 -0.659876 0.835453 15 6 0 2.820367 -1.437565 0.521042 16 1 0 3.633275 -1.287408 1.239141 17 1 0 2.049945 -2.111010 0.908254 18 1 0 3.189015 -1.785136 -0.450363 19 6 0 -1.504587 -2.099002 0.903280 20 1 0 -1.131903 -2.341422 1.903021 21 1 0 -2.566117 -2.342525 0.788192 22 1 0 -0.913201 -2.573590 0.112358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081809 0.000000 3 C 1.338705 2.182734 0.000000 4 H 2.186504 2.690694 1.082132 0.000000 5 C 2.342399 3.398429 1.493950 2.237065 0.000000 6 H 2.943542 3.970720 2.230998 2.897132 1.079185 7 C 1.494043 2.236712 2.348053 3.404896 2.441383 8 H 2.222759 2.845384 2.992506 4.025013 2.900052 9 C 3.335606 4.348484 2.569545 3.122616 1.465073 10 C 2.591855 3.196476 3.307577 4.316874 3.141396 11 O 4.178132 5.196743 3.646714 4.307553 2.410594 12 O 3.732834 4.307208 4.425576 5.461521 4.010991 13 O 3.796753 4.645061 2.835663 2.944652 2.328335 14 O 2.772269 3.229417 3.310698 4.110664 3.404316 15 C 5.071785 5.863477 4.240077 4.319285 3.680684 16 H 5.597643 6.295125 4.655741 4.478160 4.318976 17 H 5.076302 5.780556 4.500546 4.705370 4.073621 18 H 5.717067 6.606514 4.862445 5.031136 3.995628 19 C 4.223492 4.622055 4.663770 5.389555 4.572048 20 H 4.545903 4.812129 4.895085 5.438344 5.011015 21 H 4.742307 5.016370 5.403290 6.201260 5.346424 22 H 4.701768 5.290931 4.919883 5.658548 4.499290 6 7 8 9 10 6 H 0.000000 7 C 2.823214 0.000000 8 H 2.876992 1.081613 0.000000 9 C 2.208005 3.217895 3.850463 0.000000 10 C 3.691909 1.458405 2.189238 3.267380 0.000000 11 O 2.850991 3.652557 4.168159 1.210439 3.328503 12 O 4.375942 2.396323 2.707435 3.972761 1.212290 13 O 3.205203 4.117555 4.906240 1.380188 4.145379 14 O 4.251492 2.346504 3.337321 3.198647 1.383003 15 C 4.493573 5.245030 6.074243 2.408995 4.929926 16 H 5.133827 6.006952 6.861779 3.247434 5.814337 17 H 4.978639 5.142907 6.054661 2.796345 4.564634 18 H 4.612514 5.683870 6.392164 2.610492 5.324908 19 C 5.409450 3.686376 4.575104 3.974451 2.403312 20 H 5.960562 4.344349 5.329768 4.362773 3.254319 21 H 6.090026 4.021807 4.772924 4.887237 2.646160 22 H 5.266106 4.029682 4.834180 3.628720 2.730417 11 12 13 14 15 11 O 0.000000 12 O 3.671240 0.000000 13 O 2.265875 4.987124 0.000000 14 O 3.409419 2.263960 3.632888 0.000000 15 C 2.680990 5.591407 1.453034 4.217979 0.000000 16 H 3.705492 6.570493 2.001661 5.002594 1.095003 17 H 2.887025 5.160577 2.077503 3.663728 1.094080 18 H 2.484146 5.808584 2.103992 4.815694 1.095598 19 C 3.838699 2.661154 4.280895 1.453359 4.391906 20 H 4.400301 3.705012 4.323379 2.000056 4.283371 21 H 4.662792 2.544295 5.324837 2.098319 5.468504 22 H 3.202456 2.758743 4.022961 2.084536 3.923915 16 17 18 19 20 16 H 0.000000 17 H 1.815141 0.000000 18 H 1.816459 1.802641 0.000000 19 C 5.212399 3.554556 4.894973 0.000000 20 H 4.925302 3.341678 4.951586 1.094140 0.000000 21 H 6.304687 4.623423 5.913226 1.095168 1.816539 22 H 4.857401 3.102848 4.215032 1.095686 1.818847 21 22 21 H 0.000000 22 H 1.800631 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 0.975958 1.971803 -0.895295 2 1 0 1.574370 2.294965 -1.736591 3 6 0 -0.341338 2.116546 -0.705788 4 1 0 -1.076631 2.563103 -1.362249 5 6 0 -0.769571 1.550975 0.608987 6 1 0 -0.738442 2.175151 1.488802 7 6 0 1.627741 1.263675 0.247463 8 1 0 2.083612 1.857141 1.028403 9 6 0 -1.386267 0.224093 0.683207 10 6 0 1.829452 -0.180546 0.269459 11 8 0 -1.221454 -0.634448 1.520407 12 8 0 2.421210 -0.828034 1.106255 13 8 0 -2.259186 0.054590 -0.372350 14 8 0 1.245493 -0.786512 -0.828036 15 6 0 -2.932513 -1.230320 -0.455680 16 1 0 -3.739426 -1.032179 -1.168887 17 1 0 -2.221710 -1.970301 -0.835416 18 1 0 -3.315973 -1.527031 0.526794 19 6 0 1.322672 -2.237330 -0.865761 20 1 0 0.920610 -2.471049 -1.856146 21 1 0 2.363140 -2.560937 -0.755764 22 1 0 0.705140 -2.647004 -0.058698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1889531 0.7999072 0.6228522 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2903467288 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 0.002302 -0.002738 0.024586 Ang= 2.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.115010417905 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004768063 -0.004417389 -0.009228930 2 1 0.000051052 0.001060212 -0.000250718 3 6 0.003092427 -0.004600100 -0.009728923 4 1 0.000018505 -0.001019138 0.000849797 5 6 -0.059611063 0.002030353 0.018993039 6 1 0.001538521 -0.000135001 -0.001455344 7 6 0.061837205 0.007927466 0.001080893 8 1 -0.004568511 0.000096962 0.000817984 9 6 0.004702072 -0.000192462 -0.000149334 10 6 -0.001650925 -0.001068571 -0.001120411 11 8 0.000192508 0.000360538 -0.000196000 12 8 -0.000296146 0.000067250 0.000096961 13 8 0.000003828 -0.000178115 -0.000179746 14 8 -0.000574350 0.000084588 0.000408246 15 6 -0.000027614 -0.000001310 0.000049715 16 1 0.000000428 -0.000015632 0.000005725 17 1 -0.000003588 -0.000001309 0.000022995 18 1 0.000003377 0.000015378 0.000001759 19 6 0.000070056 -0.000054945 0.000007732 20 1 -0.000017195 0.000011076 0.000004560 21 1 -0.000001256 0.000004739 0.000004104 22 1 0.000008732 0.000025411 -0.000034104 ------------------------------------------------------------------- Cartesian Forces: Max 0.061837205 RMS 0.011089287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041976152 RMS 0.004785199 Search for a saddle point. Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01880 0.00023 0.00038 0.00089 0.00139 Eigenvalues --- 0.00291 0.00977 0.01248 0.01411 0.01527 Eigenvalues --- 0.01598 0.01886 0.02419 0.03523 0.03637 Eigenvalues --- 0.04098 0.04284 0.04456 0.04938 0.05855 Eigenvalues --- 0.06013 0.06016 0.06044 0.06056 0.08078 Eigenvalues --- 0.08263 0.11300 0.11397 0.12296 0.12937 Eigenvalues --- 0.13522 0.14258 0.14279 0.14840 0.14883 Eigenvalues --- 0.16945 0.18063 0.18311 0.21632 0.21861 Eigenvalues --- 0.23357 0.25863 0.25899 0.26283 0.26321 Eigenvalues --- 0.26564 0.26796 0.27700 0.27711 0.28042 Eigenvalues --- 0.28428 0.36179 0.36655 0.41543 0.43753 Eigenvalues --- 0.50465 0.50721 0.60396 0.91118 0.91628 Eigenvectors required to have negative eigenvalues: R7 D10 D7 D11 D14 1 0.77139 -0.22376 -0.20801 -0.18042 -0.17120 D32 D33 A13 A3 A8 1 0.16236 0.15888 -0.14781 0.14776 -0.14585 RFO step: Lambda0=3.053620384D-02 Lambda=-1.64930143D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.08573762 RMS(Int)= 0.00508522 Iteration 2 RMS(Cart)= 0.01734097 RMS(Int)= 0.00157656 Iteration 3 RMS(Cart)= 0.00007327 RMS(Int)= 0.00157611 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00157611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04432 0.00016 0.00000 0.00954 0.00954 2.05386 R2 2.52979 -0.00885 0.00000 -0.00556 -0.00410 2.52569 R3 2.82333 -0.01417 0.00000 -0.02897 -0.02874 2.79460 R4 2.04493 0.00015 0.00000 0.01012 0.01012 2.05505 R5 2.82316 -0.01421 0.00000 -0.03157 -0.03063 2.79253 R6 2.03936 0.00117 0.00000 0.00373 0.00373 2.04309 R7 4.61354 -0.04198 0.00000 0.18874 0.18728 4.80083 R8 2.76859 0.00172 0.00000 -0.00047 -0.00047 2.76811 R9 2.04395 0.00114 0.00000 0.00406 0.00406 2.04802 R10 2.75599 0.00144 0.00000 -0.00778 -0.00778 2.74820 R11 2.28740 -0.00016 0.00000 0.00080 0.00080 2.28820 R12 2.60818 -0.00006 0.00000 -0.00064 -0.00064 2.60754 R13 2.29090 0.00005 0.00000 0.00220 0.00220 2.29310 R14 2.61350 0.00009 0.00000 0.00308 0.00308 2.61658 R15 2.74584 0.00000 0.00000 -0.00001 -0.00001 2.74582 R16 2.74645 0.00000 0.00000 -0.00031 -0.00031 2.74614 R17 2.06926 0.00000 0.00000 0.00014 0.00014 2.06939 R18 2.06751 0.00001 0.00000 0.00002 0.00002 2.06753 R19 2.07038 -0.00001 0.00000 0.00015 0.00015 2.07053 R20 2.06762 0.00000 0.00000 -0.00036 -0.00036 2.06727 R21 2.06957 0.00000 0.00000 0.00026 0.00026 2.06983 R22 2.07055 0.00002 0.00000 0.00055 0.00055 2.07109 A1 2.24222 0.00185 0.00000 -0.02512 -0.02455 2.21767 A2 2.08874 0.00241 0.00000 -0.01659 -0.01606 2.07268 A3 1.95223 -0.00426 0.00000 0.04171 0.04059 1.99282 A4 2.24896 0.00191 0.00000 -0.02479 -0.02456 2.22440 A5 1.94519 -0.00438 0.00000 0.03992 0.03942 1.98461 A6 2.08901 0.00246 0.00000 -0.01506 -0.01485 2.07416 A7 2.08318 0.00041 0.00000 0.00623 -0.00161 2.08157 A8 1.19475 0.00437 0.00000 -0.04061 -0.04158 1.15317 A9 2.10378 -0.00010 0.00000 0.01019 0.01215 2.11593 A10 1.73196 -0.00103 0.00000 -0.11725 -0.11584 1.61612 A11 2.08824 -0.00079 0.00000 -0.00274 -0.00273 2.08551 A12 1.89047 0.00059 0.00000 0.06479 0.06537 1.95584 A13 1.19083 0.00426 0.00000 -0.04246 -0.04276 1.14806 A14 2.06697 0.00013 0.00000 0.00670 0.00843 2.07540 A15 2.14270 0.00031 0.00000 0.01513 0.00650 2.14920 A16 1.81561 0.00038 0.00000 0.07451 0.07401 1.88963 A17 1.82359 -0.00098 0.00000 -0.12714 -0.12453 1.69907 A18 2.06481 -0.00090 0.00000 -0.00656 -0.00637 2.05844 A19 2.23967 -0.00046 0.00000 -0.00790 -0.00791 2.23176 A20 1.91634 0.00043 0.00000 0.00678 0.00677 1.92311 A21 2.12701 0.00003 0.00000 0.00127 0.00126 2.12827 A22 2.22287 -0.00007 0.00000 -0.00438 -0.00438 2.21849 A23 1.94284 0.00004 0.00000 0.00722 0.00722 1.95006 A24 2.11748 0.00003 0.00000 -0.00285 -0.00285 2.11463 A25 2.03258 0.00011 0.00000 -0.00082 -0.00082 2.03175 A26 2.02146 0.00001 0.00000 -0.00241 -0.00241 2.01905 A27 1.79140 0.00002 0.00000 -0.00013 -0.00013 1.79127 A28 1.89330 0.00000 0.00000 -0.00016 -0.00016 1.89314 A29 1.92863 -0.00002 0.00000 0.00018 0.00018 1.92881 A30 1.95527 -0.00002 0.00000 0.00009 0.00009 1.95536 A31 1.95537 0.00000 0.00000 -0.00028 -0.00028 1.95509 A32 1.93421 0.00002 0.00000 0.00026 0.00026 1.93447 A33 1.78976 0.00000 0.00000 0.00022 0.00022 1.78998 A34 1.92071 0.00000 0.00000 0.00011 0.00011 1.92081 A35 1.90096 -0.00005 0.00000 -0.00091 -0.00091 1.90005 A36 1.95725 0.00000 0.00000 -0.00009 -0.00009 1.95716 A37 1.96033 0.00004 0.00000 0.00135 0.00135 1.96168 A38 1.92942 0.00001 0.00000 -0.00065 -0.00065 1.92877 D1 0.02788 0.00004 0.00000 0.06328 0.06451 0.09239 D2 -3.12094 0.00014 0.00000 0.07472 0.07751 -3.04343 D3 -3.11389 0.00006 0.00000 0.06946 0.07208 -3.04181 D4 0.02048 0.00016 0.00000 0.08090 0.08508 0.10557 D5 3.12888 -0.00013 0.00000 -0.04340 -0.04212 3.08676 D6 1.47741 -0.00271 0.00000 -0.10811 -0.10615 1.37126 D7 -1.52024 0.00119 0.00000 -0.23311 -0.23192 -1.75216 D8 -0.01256 -0.00015 0.00000 -0.04897 -0.04901 -0.06157 D9 -1.66403 -0.00273 0.00000 -0.11368 -0.11304 -1.77707 D10 1.62151 0.00117 0.00000 -0.23868 -0.23881 1.38270 D11 1.53413 0.00093 0.00000 -0.21733 -0.21763 1.31651 D12 -0.01251 -0.00015 0.00000 -0.04875 -0.04875 -0.06125 D13 -1.74334 -0.00322 0.00000 -0.10174 -0.10180 -1.84514 D14 -1.61393 0.00101 0.00000 -0.20715 -0.20592 -1.81985 D15 3.12261 -0.00006 0.00000 -0.03857 -0.03703 3.08558 D16 1.39178 -0.00314 0.00000 -0.09156 -0.09009 1.30169 D17 0.01123 0.00015 0.00000 0.04388 0.04434 0.05557 D18 2.02497 0.00053 0.00000 0.02332 0.02360 2.04857 D19 -2.08173 -0.00078 0.00000 -0.00924 -0.01155 -2.09329 D20 -2.04865 -0.00055 0.00000 -0.00617 -0.00787 -2.05652 D21 -0.03491 -0.00017 0.00000 -0.02673 -0.02861 -0.06352 D22 2.14157 -0.00148 0.00000 -0.05929 -0.06376 2.07781 D23 2.04290 0.00063 0.00000 0.03002 0.03048 2.07339 D24 -2.22654 0.00102 0.00000 0.00946 0.00974 -2.21680 D25 -0.05006 -0.00029 0.00000 -0.02310 -0.02541 -0.07547 D26 2.45619 0.00334 0.00000 -0.02001 -0.02008 2.43611 D27 -0.70465 0.00323 0.00000 -0.01074 -0.01082 -0.71547 D28 -0.82167 -0.00072 0.00000 0.09661 0.09609 -0.72558 D29 2.30067 -0.00084 0.00000 0.10588 0.10535 2.40602 D30 1.14206 -0.00209 0.00000 -0.00805 -0.00745 1.13461 D31 -2.01878 -0.00220 0.00000 0.00122 0.00180 -2.01698 D32 3.05125 -0.00287 0.00000 0.12264 0.12384 -3.10810 D33 -0.08879 -0.00237 0.00000 0.12658 0.12778 0.03899 D34 -1.95462 0.00166 0.00000 -0.00239 -0.00491 -1.95953 D35 1.18852 0.00216 0.00000 0.00156 -0.00097 1.18755 D36 0.05343 0.00095 0.00000 -0.00325 -0.00192 0.05151 D37 -3.08661 0.00145 0.00000 0.00070 0.00202 -3.08459 D38 3.11899 -0.00003 0.00000 -0.00966 -0.00969 3.10930 D39 -0.04039 -0.00014 0.00000 -0.00122 -0.00120 -0.04159 D40 -3.08349 -0.00014 0.00000 0.00778 0.00778 -3.07571 D41 0.05955 0.00033 0.00000 0.01145 0.01145 0.07100 D42 2.88283 0.00000 0.00000 -0.00033 -0.00033 2.88250 D43 -1.32866 -0.00001 0.00000 -0.00036 -0.00036 -1.32901 D44 0.79496 0.00000 0.00000 -0.00002 -0.00002 0.79494 D45 -3.02257 0.00001 0.00000 0.00408 0.00408 -3.01850 D46 -0.93711 0.00000 0.00000 0.00414 0.00414 -0.93298 D47 1.18057 -0.00001 0.00000 0.00282 0.00282 1.18339 Item Value Threshold Converged? Maximum Force 0.041976 0.000450 NO RMS Force 0.004785 0.000300 NO Maximum Displacement 0.346778 0.001800 NO RMS Displacement 0.098865 0.001200 NO Predicted change in Energy= 6.952250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861977 2.140072 0.815490 2 1 0 -1.395562 2.640817 1.619106 3 6 0 0.462618 2.050723 0.661238 4 1 0 1.232920 2.391977 1.348851 5 6 0 0.871415 1.413912 -0.608047 6 1 0 0.797294 1.975435 -1.528971 7 6 0 -1.642077 1.461319 -0.241721 8 1 0 -2.088812 2.058263 -1.028251 9 6 0 1.397486 0.047127 -0.637192 10 6 0 -1.861236 0.023905 -0.269270 11 8 0 1.166680 -0.821036 -1.449111 12 8 0 -2.458695 -0.609531 -1.114420 13 8 0 2.252894 -0.156604 0.426179 14 8 0 -1.297041 -0.601836 0.829520 15 6 0 2.822483 -1.487432 0.551680 16 1 0 3.642076 -1.331241 1.260950 17 1 0 2.055045 -2.156553 0.952114 18 1 0 3.182318 -1.844233 -0.419774 19 6 0 -1.391039 -2.051896 0.845649 20 1 0 -1.008798 -2.303994 1.839160 21 1 0 -2.433099 -2.362224 0.713363 22 1 0 -0.764919 -2.456556 0.042289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086856 0.000000 3 C 1.336536 2.172223 0.000000 4 H 2.176355 2.654029 1.087488 0.000000 5 C 2.357629 3.406566 1.477744 2.217374 0.000000 6 H 2.876940 3.893808 2.216910 2.940261 1.081159 7 C 1.478837 2.216904 2.364842 3.414916 2.540489 8 H 2.216122 2.797939 3.060102 4.098278 3.058546 9 C 3.405272 4.429360 2.564040 3.077300 1.464822 10 C 2.579416 3.260529 3.220891 4.218991 3.084522 11 O 4.244059 5.288050 3.632669 4.261037 2.406152 12 O 3.719459 4.378034 4.331742 5.357684 3.929424 13 O 3.889564 4.749723 2.851778 2.896021 2.333373 14 O 2.776246 3.338855 3.187600 3.953900 3.291207 15 C 5.177222 5.997811 4.254352 4.267553 3.683670 16 H 5.703942 6.425210 4.680416 4.435551 4.324995 17 H 5.195062 5.946959 4.507949 4.639225 4.072260 18 H 5.810068 6.725302 4.871965 4.987350 3.998903 19 C 4.225330 4.756029 4.505723 5.185208 4.386771 20 H 4.562804 4.964793 4.745116 5.226647 4.831858 21 H 4.769646 5.189149 5.278446 6.037049 5.188944 22 H 4.662215 5.372827 4.712272 5.404325 4.252181 6 7 8 9 10 6 H 0.000000 7 C 2.805684 0.000000 8 H 2.930391 1.083763 0.000000 9 C 2.207685 3.375690 4.043745 0.000000 10 C 3.530312 1.454286 2.183221 3.279508 0.000000 11 O 2.821892 3.815240 4.366431 1.210864 3.357712 12 O 4.177963 2.391001 2.694692 3.940695 1.213456 13 O 3.238360 4.270195 5.086395 1.379851 4.176398 14 O 4.073211 2.350152 3.339812 3.135741 1.384633 15 C 4.519065 5.408966 6.260108 2.408091 4.989521 16 H 5.177891 6.162685 7.040757 3.246695 5.870642 17 H 4.981069 5.308761 6.233624 2.795439 4.645797 18 H 4.637728 5.850912 6.586694 2.609624 5.380523 19 C 5.162075 3.686201 4.570755 3.792174 2.402724 20 H 5.737577 4.348413 5.330832 4.177355 3.254419 21 H 5.854809 4.019624 4.763660 4.722536 2.643143 22 H 4.954988 4.024899 4.825177 3.377294 2.729774 11 12 13 14 15 11 O 0.000000 12 O 3.646931 0.000000 13 O 2.266726 4.977717 0.000000 14 O 3.363054 2.264597 3.600410 0.000000 15 C 2.681218 5.606910 1.453026 4.222790 0.000000 16 H 3.705715 6.586552 2.001610 5.011291 1.095076 17 H 2.887677 5.199778 2.077389 3.697114 1.094090 18 H 2.483800 5.816189 2.104176 4.813413 1.095678 19 C 3.650051 2.657476 4.128721 1.453193 4.261315 20 H 4.212434 3.700952 4.152883 1.999950 4.123481 21 H 4.473250 2.532465 5.187077 2.098352 5.330342 22 H 2.937733 2.760136 3.813705 2.083955 3.750751 16 17 18 19 20 16 H 0.000000 17 H 1.815265 0.000000 18 H 1.816417 1.802877 0.000000 19 C 5.101379 3.449316 4.749739 0.000000 20 H 4.786565 3.193074 4.783265 1.093950 0.000000 21 H 6.186318 4.499193 5.751976 1.095304 1.816437 22 H 4.708829 2.978251 4.021085 1.095976 1.819753 21 22 21 H 0.000000 22 H 1.800573 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.237671 1.926461 -0.824900 2 1 0 1.836841 2.317463 -1.643050 3 6 0 -0.073279 2.100744 -0.631602 4 1 0 -0.779809 2.593468 -1.295432 5 6 0 -0.563881 1.548013 0.648056 6 1 0 -0.353258 2.076506 1.567424 7 6 0 1.897335 1.098169 0.207443 8 1 0 2.476167 1.588420 0.981492 9 6 0 -1.350015 0.312733 0.690238 10 6 0 1.827174 -0.354308 0.225798 11 8 0 -1.273138 -0.590217 1.493334 12 8 0 2.310837 -1.100280 1.051674 13 8 0 -2.259000 0.291146 -0.347677 14 8 0 1.118591 -0.847045 -0.856944 15 6 0 -3.085058 -0.899058 -0.458715 16 1 0 -3.877272 -0.577750 -1.143075 17 1 0 -2.477707 -1.704140 -0.882980 18 1 0 -3.480596 -1.184787 0.522315 19 6 0 0.922052 -2.286723 -0.878561 20 1 0 0.468990 -2.450214 -1.860768 21 1 0 1.885017 -2.798816 -0.777815 22 1 0 0.251318 -2.565178 -0.057743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2165843 0.8016048 0.6234995 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2035114775 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998208 -0.014634 -0.006761 0.057625 Ang= -6.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.110691507592 A.U. after 17 cycles NFock= 16 Conv=0.79D-08 -V/T= 0.9972 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 -0.025014838 -0.001703119 -0.010771268 2 1 0.000107077 0.003827276 -0.002539756 3 6 0.023166286 -0.010478592 -0.012846851 4 1 -0.000216106 -0.004689633 0.002346041 5 6 -0.049089377 0.005067310 0.020209175 6 1 -0.001916569 -0.002010306 -0.001865600 7 6 0.052101966 0.008558202 0.002400111 8 1 -0.009436738 0.000552594 0.004984429 9 6 0.010217339 0.002487744 0.000183472 10 6 0.002109130 -0.001958958 -0.004676483 11 8 -0.000258719 0.000876560 0.000553105 12 8 -0.000845461 0.000149300 0.000898792 13 8 0.000206695 -0.000798549 -0.000201892 14 8 -0.001132780 0.000155179 0.000959606 15 6 -0.000043990 0.000082297 0.000293508 16 1 0.000005056 -0.000081367 -0.000006991 17 1 0.000066622 -0.000026424 0.000025033 18 1 -0.000011280 0.000057636 0.000016446 19 6 -0.000097041 -0.000137010 0.000175231 20 1 -0.000030796 -0.000001894 -0.000010070 21 1 0.000007928 -0.000008136 0.000009968 22 1 0.000105598 0.000079890 -0.000136007 ------------------------------------------------------------------- Cartesian Forces: Max 0.052101966 RMS 0.010670208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027144115 RMS 0.004244686 Search for a saddle point. Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02998 -0.00405 0.00023 0.00039 0.00120 Eigenvalues --- 0.00214 0.00958 0.01246 0.01354 0.01499 Eigenvalues --- 0.01578 0.01838 0.02533 0.03524 0.03612 Eigenvalues --- 0.04058 0.04236 0.04391 0.04856 0.05885 Eigenvalues --- 0.06013 0.06017 0.06045 0.06059 0.08074 Eigenvalues --- 0.08237 0.11299 0.11396 0.12228 0.12933 Eigenvalues --- 0.13521 0.14258 0.14279 0.14840 0.14883 Eigenvalues --- 0.16942 0.18053 0.18227 0.21631 0.21850 Eigenvalues --- 0.22796 0.25863 0.25899 0.26283 0.26321 Eigenvalues --- 0.26561 0.26792 0.27700 0.27710 0.28037 Eigenvalues --- 0.28189 0.36178 0.36652 0.41539 0.43740 Eigenvalues --- 0.50465 0.50721 0.59926 0.91118 0.91627 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 0.61951 -0.30226 -0.26388 -0.26287 -0.23370 D33 D9 A16 D32 D13 1 0.15005 -0.14559 0.13355 0.13028 -0.12800 RFO step: Lambda0=3.549913193D-03 Lambda=-3.50648266D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.09003562 RMS(Int)= 0.00287958 Iteration 2 RMS(Cart)= 0.00452474 RMS(Int)= 0.00104640 Iteration 3 RMS(Cart)= 0.00000780 RMS(Int)= 0.00104638 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05386 -0.00017 0.00000 -0.00069 -0.00069 2.05317 R2 2.52569 0.00888 0.00000 0.02654 0.02569 2.55138 R3 2.79460 -0.01859 0.00000 -0.06780 -0.06837 2.72623 R4 2.05505 -0.00014 0.00000 0.00026 0.00026 2.05532 R5 2.79253 -0.01862 0.00000 -0.06611 -0.06592 2.72661 R6 2.04309 0.00068 0.00000 0.00864 0.00864 2.05173 R7 4.80083 -0.02714 0.00000 -0.18791 -0.18722 4.61361 R8 2.76811 0.00122 0.00000 0.01160 0.01160 2.77971 R9 2.04802 0.00058 0.00000 0.00892 0.00892 2.05693 R10 2.74820 0.00174 0.00000 0.01235 0.01235 2.76056 R11 2.28820 -0.00095 0.00000 -0.00153 -0.00153 2.28667 R12 2.60754 0.00035 0.00000 -0.00111 -0.00111 2.60643 R13 2.29310 -0.00029 0.00000 -0.00156 -0.00156 2.29154 R14 2.61658 0.00029 0.00000 -0.00031 -0.00031 2.61627 R15 2.74582 0.00001 0.00000 -0.00011 -0.00011 2.74571 R16 2.74614 0.00007 0.00000 0.00082 0.00082 2.74695 R17 2.06939 -0.00001 0.00000 0.00006 0.00006 2.06946 R18 2.06753 -0.00002 0.00000 -0.00013 -0.00013 2.06740 R19 2.07053 -0.00004 0.00000 0.00001 0.00001 2.07054 R20 2.06727 -0.00002 0.00000 -0.00024 -0.00024 2.06703 R21 2.06983 -0.00001 0.00000 -0.00013 -0.00013 2.06970 R22 2.07109 0.00013 0.00000 0.00088 0.00088 2.07197 A1 2.21767 0.00201 0.00000 0.00340 0.00393 2.22160 A2 2.07268 0.00218 0.00000 0.03102 0.03157 2.10425 A3 1.99282 -0.00419 0.00000 -0.03451 -0.03567 1.95715 A4 2.22440 0.00189 0.00000 0.00143 0.00163 2.22603 A5 1.98461 -0.00407 0.00000 -0.03224 -0.03279 1.95182 A6 2.07416 0.00217 0.00000 0.03073 0.03097 2.10513 A7 2.08157 0.00106 0.00000 0.01236 0.01386 2.09543 A8 1.15317 0.00406 0.00000 0.02944 0.02888 1.18205 A9 2.11593 -0.00052 0.00000 0.00453 -0.00046 2.11548 A10 1.61612 -0.00287 0.00000 -0.08593 -0.08506 1.53105 A11 2.08551 -0.00063 0.00000 -0.01771 -0.01521 2.07030 A12 1.95584 0.00385 0.00000 0.10837 0.10954 2.06538 A13 1.14806 0.00407 0.00000 0.03102 0.03119 1.17925 A14 2.07540 0.00003 0.00000 0.00740 0.00290 2.07830 A15 2.14920 0.00111 0.00000 0.01748 0.01934 2.16854 A16 1.88963 0.00298 0.00000 0.09547 0.09559 1.98522 A17 1.69907 -0.00249 0.00000 -0.08067 -0.07989 1.61918 A18 2.05844 -0.00121 0.00000 -0.02540 -0.02322 2.03522 A19 2.23176 -0.00107 0.00000 -0.00559 -0.00560 2.22617 A20 1.92311 0.00116 0.00000 0.00530 0.00529 1.92840 A21 2.12827 -0.00009 0.00000 0.00034 0.00034 2.12861 A22 2.21849 0.00029 0.00000 -0.00405 -0.00411 2.21437 A23 1.95006 -0.00019 0.00000 0.00327 0.00321 1.95327 A24 2.11463 -0.00011 0.00000 0.00067 0.00060 2.11523 A25 2.03175 0.00062 0.00000 0.00125 0.00125 2.03300 A26 2.01905 -0.00003 0.00000 -0.00072 -0.00072 2.01833 A27 1.79127 0.00012 0.00000 0.00021 0.00021 1.79149 A28 1.89314 0.00010 0.00000 0.00062 0.00062 1.89376 A29 1.92881 -0.00011 0.00000 -0.00026 -0.00026 1.92855 A30 1.95536 -0.00008 0.00000 -0.00040 -0.00040 1.95497 A31 1.95509 -0.00003 0.00000 -0.00032 -0.00032 1.95477 A32 1.93447 0.00000 0.00000 0.00017 0.00017 1.93464 A33 1.78998 0.00004 0.00000 -0.00004 -0.00004 1.78994 A34 1.92081 0.00005 0.00000 0.00017 0.00017 1.92098 A35 1.90005 -0.00023 0.00000 -0.00176 -0.00176 1.89829 A36 1.95716 0.00000 0.00000 0.00014 0.00014 1.95731 A37 1.96168 0.00007 0.00000 0.00052 0.00052 1.96220 A38 1.92877 0.00006 0.00000 0.00081 0.00081 1.92958 D1 0.09239 0.00011 0.00000 0.03908 0.03914 0.13153 D2 -3.04343 0.00079 0.00000 0.05594 0.05488 -2.98855 D3 -3.04181 0.00056 0.00000 0.05410 0.05284 -2.98897 D4 0.10557 0.00124 0.00000 0.07095 0.06858 0.17414 D5 3.08676 -0.00025 0.00000 -0.02848 -0.02869 3.05807 D6 1.37126 -0.00582 0.00000 -0.15576 -0.15620 1.21505 D7 -1.75216 -0.00119 0.00000 -0.12129 -0.12171 -1.87387 D8 -0.06157 -0.00066 0.00000 -0.04225 -0.04144 -0.10302 D9 -1.77707 -0.00623 0.00000 -0.16952 -0.16896 -1.94603 D10 1.38270 -0.00159 0.00000 -0.13505 -0.13447 1.24823 D11 1.31651 -0.00224 0.00000 -0.13939 -0.13910 1.17740 D12 -0.06125 -0.00066 0.00000 -0.04213 -0.04141 -0.10266 D13 -1.84514 -0.00763 0.00000 -0.18758 -0.18758 -2.03272 D14 -1.81985 -0.00163 0.00000 -0.12404 -0.12452 -1.94437 D15 3.08558 -0.00005 0.00000 -0.02677 -0.02682 3.05875 D16 1.30169 -0.00702 0.00000 -0.17223 -0.17300 1.12869 D17 0.05557 0.00116 0.00000 0.04016 0.04090 0.09647 D18 2.04857 0.00082 0.00000 0.02039 0.02237 2.07094 D19 -2.09329 -0.00062 0.00000 -0.01138 -0.01158 -2.10486 D20 -2.05652 -0.00055 0.00000 -0.00947 -0.00978 -2.06630 D21 -0.06352 -0.00089 0.00000 -0.02923 -0.02831 -0.09183 D22 2.07781 -0.00234 0.00000 -0.06100 -0.06226 2.01555 D23 2.07339 0.00040 0.00000 0.01992 0.02212 2.09550 D24 -2.21680 0.00006 0.00000 0.00016 0.00359 -2.21321 D25 -0.07547 -0.00138 0.00000 -0.03161 -0.03036 -0.10583 D26 2.43611 0.00388 0.00000 0.04273 0.04228 2.47840 D27 -0.71547 0.00415 0.00000 0.04804 0.04759 -0.66788 D28 -0.72558 -0.00149 0.00000 -0.00523 -0.00519 -0.73077 D29 2.40602 -0.00123 0.00000 0.00009 0.00012 2.40614 D30 1.13461 -0.00284 0.00000 -0.04970 -0.04928 1.08532 D31 -2.01698 -0.00257 0.00000 -0.04438 -0.04397 -2.06095 D32 -3.10810 -0.00305 0.00000 -0.00025 0.00089 -3.10720 D33 0.03899 -0.00159 0.00000 0.02108 0.02221 0.06120 D34 -1.95953 0.00005 0.00000 -0.01863 -0.02052 -1.98006 D35 1.18755 0.00151 0.00000 0.00270 0.00079 1.18834 D36 0.05151 0.00153 0.00000 0.03359 0.03436 0.08587 D37 -3.08459 0.00300 0.00000 0.05492 0.05568 -3.02891 D38 3.10930 -0.00026 0.00000 -0.00310 -0.00311 3.10619 D39 -0.04159 -0.00002 0.00000 0.00181 0.00181 -0.03977 D40 -3.07571 -0.00059 0.00000 -0.00230 -0.00233 -3.07804 D41 0.07100 0.00077 0.00000 0.01759 0.01762 0.08862 D42 2.88250 -0.00002 0.00000 -0.00034 -0.00034 2.88216 D43 -1.32901 0.00000 0.00000 -0.00041 -0.00041 -1.32942 D44 0.79494 0.00000 0.00000 0.00005 0.00005 0.79498 D45 -3.01850 -0.00001 0.00000 0.00154 0.00154 -3.01696 D46 -0.93298 0.00003 0.00000 0.00176 0.00176 -0.93121 D47 1.18339 -0.00001 0.00000 0.00175 0.00175 1.18514 Item Value Threshold Converged? Maximum Force 0.027144 0.000450 NO RMS Force 0.004245 0.000300 NO Maximum Displacement 0.315429 0.001800 NO RMS Displacement 0.088837 0.001200 NO Predicted change in Energy=-1.715807D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883301 2.195440 0.799259 2 1 0 -1.383995 2.783174 1.563676 3 6 0 0.442617 1.972334 0.676709 4 1 0 1.228051 2.244257 1.378197 5 6 0 0.763639 1.316789 -0.567901 6 1 0 0.630376 1.841429 -1.509073 7 6 0 -1.644768 1.521986 -0.224405 8 1 0 -2.147209 2.115076 -0.986370 9 6 0 1.353523 -0.030536 -0.589681 10 6 0 -1.847636 0.076430 -0.281110 11 8 0 1.121306 -0.924713 -1.371187 12 8 0 -2.448470 -0.541115 -1.134400 13 8 0 2.262572 -0.176230 0.437339 14 8 0 -1.286983 -0.567173 0.808935 15 6 0 2.892324 -1.479371 0.565194 16 1 0 3.735381 -1.273702 1.233191 17 1 0 2.172588 -2.170287 1.014075 18 1 0 3.223613 -1.843120 -0.413814 19 6 0 -1.369550 -2.018370 0.793521 20 1 0 -0.994743 -2.288415 1.785008 21 1 0 -2.407648 -2.334098 0.644484 22 1 0 -0.731712 -2.399374 -0.012815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086490 0.000000 3 C 1.350130 2.186477 0.000000 4 H 2.189830 2.673503 1.087628 0.000000 5 C 2.313777 3.362475 1.442861 2.205260 0.000000 6 H 2.782972 3.792936 2.197733 2.975872 1.085730 7 C 1.442657 2.203595 2.317756 3.367951 2.441417 8 H 2.189153 2.744373 3.081137 4.123135 3.047197 9 C 3.447826 4.477490 2.538697 3.010477 1.470960 10 C 2.566582 3.308272 3.123640 4.112496 2.905081 11 O 4.297050 5.351484 3.612115 4.196770 2.407805 12 O 3.698314 4.411759 4.237444 5.252452 3.753715 13 O 3.956301 4.829509 2.825927 2.795390 2.342310 14 O 2.791968 3.435676 3.075402 3.814917 3.106452 15 C 5.273932 6.119899 4.234119 4.158868 3.692386 16 H 5.792708 6.540296 4.657115 4.322472 4.334262 17 H 5.333308 6.122755 4.501992 4.529121 4.080133 18 H 5.886276 6.822251 4.845707 4.888785 4.007523 19 C 4.241776 4.862938 4.384440 5.025869 4.186556 20 H 4.592285 5.091318 4.631233 5.064723 4.650332 21 H 4.781664 5.298986 5.164340 5.892196 4.985571 22 H 4.668486 5.456153 4.578900 5.228661 4.044016 6 7 8 9 10 6 H 0.000000 7 C 2.632241 0.000000 8 H 2.839557 1.088482 0.000000 9 C 2.207368 3.396100 4.125062 0.000000 10 C 3.280801 1.460823 2.177892 3.217775 0.000000 11 O 2.812750 3.866860 4.480133 1.210053 3.317404 12 O 3.911035 2.393829 2.677316 3.874605 1.212629 13 O 3.243999 4.311514 5.169449 1.379263 4.180169 14 O 3.853672 2.358048 3.340294 3.035849 1.384469 15 C 4.521802 5.496982 6.381558 2.408478 5.060035 16 H 5.183156 6.235901 7.142488 3.246779 5.940205 17 H 4.983830 5.453341 6.405214 2.796683 4.784082 18 H 4.636849 5.921228 6.696332 2.610293 5.424006 19 C 4.919318 3.694055 4.567071 3.644154 2.402412 20 H 5.526988 4.356539 5.329113 4.031317 3.254038 21 H 5.594857 4.025710 4.745805 4.579953 2.642155 22 H 4.698775 4.031812 4.830290 3.208173 2.728896 11 12 13 14 15 11 O 0.000000 12 O 3.598128 0.000000 13 O 2.265718 4.979702 0.000000 14 O 3.268123 2.264130 3.590301 0.000000 15 C 2.682111 5.682695 1.452966 4.284638 0.000000 16 H 3.706476 6.661996 2.001747 5.089531 1.095110 17 H 2.888966 5.350171 2.077735 3.818467 1.094020 18 H 2.485906 5.864042 2.103945 4.844444 1.095683 19 C 3.476552 2.657675 4.088111 1.453625 4.301886 20 H 4.037191 3.699909 4.109457 2.000199 4.153527 21 H 4.301490 2.526041 5.148811 2.098799 5.369036 22 H 2.730106 2.767371 3.756427 2.083402 3.783403 16 17 18 19 20 16 H 0.000000 17 H 1.814993 0.000000 18 H 1.816252 1.802931 0.000000 19 C 5.177660 3.552248 4.752422 0.000000 20 H 4.869109 3.261944 4.777827 1.093824 0.000000 21 H 6.261615 4.598043 5.750839 1.095237 1.816365 22 H 4.772273 3.089004 4.014326 1.096440 1.820348 21 22 21 H 0.000000 22 H 1.801406 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.383059 1.921303 -0.751931 2 1 0 1.986048 2.393347 -1.522671 3 6 0 0.052576 2.049271 -0.561432 4 1 0 -0.663948 2.552417 -1.206701 5 6 0 -0.373277 1.441029 0.675718 6 1 0 -0.062386 1.865236 1.625563 7 6 0 1.984765 1.021772 0.202035 8 1 0 2.661109 1.423570 0.954305 9 6 0 -1.297930 0.297057 0.683904 10 6 0 1.799102 -0.427193 0.196127 11 8 0 -1.275637 -0.663966 1.418864 12 8 0 2.253110 -1.222217 0.991289 13 8 0 -2.259316 0.446346 -0.293755 14 8 0 1.038194 -0.846233 -0.881916 15 6 0 -3.217523 -0.637216 -0.431023 16 1 0 -4.005583 -0.184384 -1.041901 17 1 0 -2.728414 -1.470288 -0.944483 18 1 0 -3.588047 -0.948570 0.551979 19 6 0 0.733278 -2.266944 -0.922317 20 1 0 0.255023 -2.379811 -1.899549 21 1 0 1.656076 -2.851666 -0.844284 22 1 0 0.055009 -2.505770 -0.094613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2664679 0.8026860 0.6257331 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1645810920 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999303 -0.020333 -0.007287 0.030437 Ang= -4.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.126820473803 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9968 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024968525 0.004677607 -0.003576829 2 1 0.000852452 0.006044691 -0.004183013 3 6 0.026251325 -0.008868933 -0.005015746 4 1 -0.000955316 -0.007020079 0.003796053 5 6 -0.030754450 0.003641969 0.012176120 6 1 -0.004015520 -0.004213032 -0.001543232 7 6 0.032640739 0.003531926 -0.002707026 8 1 -0.010755973 -0.000431388 0.006012537 9 6 0.010526347 0.004448849 -0.001815049 10 6 0.003363779 -0.001939164 -0.006236886 11 8 -0.000204541 0.000020931 0.000607065 12 8 -0.000691886 0.000532407 0.001103943 13 8 0.000351215 -0.000510270 -0.000056750 14 8 -0.001621278 0.000208764 0.001203636 15 6 -0.000002362 0.000066311 0.000257698 16 1 -0.000000920 -0.000071377 -0.000023168 17 1 0.000066377 -0.000006826 0.000002685 18 1 -0.000019402 0.000054075 0.000013273 19 6 -0.000313900 -0.000261353 0.000202818 20 1 -0.000024347 0.000017906 -0.000015780 21 1 0.000025976 -0.000023413 0.000021230 22 1 0.000250210 0.000100401 -0.000223579 ------------------------------------------------------------------- Cartesian Forces: Max 0.032640739 RMS 0.007926231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014951899 RMS 0.003228377 Search for a saddle point. Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03642 0.00023 0.00039 0.00113 0.00214 Eigenvalues --- 0.00895 0.00964 0.01244 0.01431 0.01530 Eigenvalues --- 0.01580 0.01862 0.02537 0.03530 0.03610 Eigenvalues --- 0.04048 0.04237 0.04391 0.04841 0.05964 Eigenvalues --- 0.06013 0.06022 0.06046 0.06084 0.08070 Eigenvalues --- 0.08238 0.11301 0.11396 0.12162 0.12940 Eigenvalues --- 0.13520 0.14258 0.14279 0.14841 0.14883 Eigenvalues --- 0.16942 0.18048 0.18202 0.21632 0.21853 Eigenvalues --- 0.22966 0.25863 0.25899 0.26283 0.26320 Eigenvalues --- 0.26562 0.26794 0.27700 0.27710 0.28032 Eigenvalues --- 0.28193 0.36177 0.36652 0.41538 0.43741 Eigenvalues --- 0.50465 0.50721 0.60139 0.91119 0.91627 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.51560 0.31648 0.29296 0.27608 0.25761 D9 D13 A12 D16 A16 1 0.19331 0.19226 -0.15705 0.15691 -0.15648 RFO step: Lambda0=6.428859385D-04 Lambda=-2.28594866D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.06119600 RMS(Int)= 0.00533454 Iteration 2 RMS(Cart)= 0.01384894 RMS(Int)= 0.00055286 Iteration 3 RMS(Cart)= 0.00001366 RMS(Int)= 0.00055275 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05317 -0.00007 0.00000 -0.00629 -0.00629 2.04688 R2 2.55138 0.01495 0.00000 0.02218 0.02201 2.57339 R3 2.72623 -0.00841 0.00000 -0.01476 -0.01473 2.71150 R4 2.05532 0.00000 0.00000 -0.00584 -0.00584 2.04948 R5 2.72661 -0.00923 0.00000 -0.01591 -0.01597 2.71064 R6 2.05173 -0.00021 0.00000 0.00189 0.00189 2.05362 R7 4.61361 -0.01278 0.00000 -0.25760 -0.25748 4.35613 R8 2.77971 0.00065 0.00000 0.00889 0.00889 2.78860 R9 2.05693 0.00052 0.00000 0.00562 0.00562 2.06255 R10 2.76056 0.00137 0.00000 0.01221 0.01221 2.77277 R11 2.28667 -0.00037 0.00000 -0.00122 -0.00122 2.28545 R12 2.60643 0.00045 0.00000 0.00068 0.00068 2.60711 R13 2.29154 -0.00071 0.00000 -0.00241 -0.00241 2.28912 R14 2.61627 0.00023 0.00000 -0.00224 -0.00224 2.61403 R15 2.74571 0.00000 0.00000 -0.00019 -0.00019 2.74552 R16 2.74695 0.00017 0.00000 0.00130 0.00130 2.74826 R17 2.06946 -0.00003 0.00000 -0.00011 -0.00011 2.06935 R18 2.06740 -0.00004 0.00000 -0.00015 -0.00015 2.06724 R19 2.07054 -0.00004 0.00000 -0.00004 -0.00004 2.07050 R20 2.06703 -0.00003 0.00000 -0.00004 -0.00004 2.06699 R21 2.06970 -0.00002 0.00000 -0.00033 -0.00033 2.06937 R22 2.07197 0.00028 0.00000 0.00089 0.00089 2.07286 A1 2.22160 0.00170 0.00000 0.02019 0.02004 2.24164 A2 2.10425 0.00243 0.00000 0.03383 0.03370 2.13795 A3 1.95715 -0.00413 0.00000 -0.05392 -0.05365 1.90350 A4 2.22603 0.00188 0.00000 0.02070 0.02058 2.24661 A5 1.95182 -0.00442 0.00000 -0.05483 -0.05462 1.89720 A6 2.10513 0.00252 0.00000 0.03409 0.03400 2.13914 A7 2.09543 0.00208 0.00000 0.02748 0.02808 2.12351 A8 1.18205 0.00435 0.00000 0.05286 0.05254 1.23459 A9 2.11548 -0.00159 0.00000 -0.01474 -0.01818 2.09729 A10 1.53105 -0.00357 0.00000 -0.02483 -0.02485 1.50621 A11 2.07030 -0.00081 0.00000 -0.01750 -0.01751 2.05279 A12 2.06538 0.00470 0.00000 0.05386 0.05520 2.12058 A13 1.17925 0.00384 0.00000 0.05172 0.05124 1.23049 A14 2.07830 -0.00045 0.00000 -0.00516 -0.00762 2.07068 A15 2.16854 0.00207 0.00000 0.02653 0.02664 2.19518 A16 1.98522 0.00350 0.00000 0.03084 0.03107 2.01629 A17 1.61918 -0.00245 0.00000 -0.00402 -0.00431 1.61487 A18 2.03522 -0.00181 0.00000 -0.02481 -0.02505 2.01017 A19 2.22617 -0.00001 0.00000 0.00542 0.00542 2.23159 A20 1.92840 0.00036 0.00000 -0.00312 -0.00312 1.92528 A21 2.12861 -0.00034 0.00000 -0.00231 -0.00231 2.12630 A22 2.21437 -0.00020 0.00000 -0.00488 -0.00492 2.20945 A23 1.95327 0.00025 0.00000 0.00205 0.00201 1.95528 A24 2.11523 -0.00009 0.00000 0.00243 0.00239 2.11762 A25 2.03300 0.00048 0.00000 0.00119 0.00119 2.03420 A26 2.01833 -0.00017 0.00000 -0.00005 -0.00005 2.01828 A27 1.79149 0.00011 0.00000 0.00037 0.00037 1.79186 A28 1.89376 0.00008 0.00000 0.00041 0.00041 1.89417 A29 1.92855 -0.00011 0.00000 -0.00032 -0.00032 1.92824 A30 1.95497 -0.00005 0.00000 -0.00019 -0.00019 1.95478 A31 1.95477 -0.00003 0.00000 -0.00015 -0.00015 1.95462 A32 1.93464 0.00000 0.00000 -0.00008 -0.00008 1.93456 A33 1.78994 0.00001 0.00000 -0.00037 -0.00037 1.78957 A34 1.92098 0.00013 0.00000 0.00048 0.00048 1.92146 A35 1.89829 -0.00035 0.00000 -0.00174 -0.00174 1.89655 A36 1.95731 0.00001 0.00000 0.00028 0.00028 1.95758 A37 1.96220 0.00007 0.00000 -0.00018 -0.00018 1.96202 A38 1.92958 0.00012 0.00000 0.00132 0.00132 1.93090 D1 0.13153 0.00092 0.00000 0.02327 0.02306 0.15459 D2 -2.98855 0.00175 0.00000 0.02549 0.02467 -2.96388 D3 -2.98897 0.00117 0.00000 0.01759 0.01684 -2.97213 D4 0.17414 0.00200 0.00000 0.01981 0.01845 0.19259 D5 3.05807 -0.00090 0.00000 -0.02203 -0.02263 3.03544 D6 1.21505 -0.00691 0.00000 -0.08362 -0.08403 1.13102 D7 -1.87387 -0.00233 0.00000 -0.00183 -0.00191 -1.87578 D8 -0.10302 -0.00113 0.00000 -0.01688 -0.01695 -0.11997 D9 -1.94603 -0.00715 0.00000 -0.07847 -0.07835 -2.02439 D10 1.24823 -0.00256 0.00000 0.00332 0.00376 1.25199 D11 1.17740 -0.00386 0.00000 -0.02726 -0.02658 1.15082 D12 -0.10266 -0.00113 0.00000 -0.01683 -0.01691 -0.11957 D13 -2.03272 -0.00919 0.00000 -0.10998 -0.10998 -2.14270 D14 -1.94437 -0.00310 0.00000 -0.02513 -0.02500 -1.96937 D15 3.05875 -0.00036 0.00000 -0.01470 -0.01532 3.04343 D16 1.12869 -0.00843 0.00000 -0.10785 -0.10839 1.02030 D17 0.09647 0.00194 0.00000 0.01723 0.01753 0.11400 D18 2.07094 0.00168 0.00000 0.01900 0.01928 2.09022 D19 -2.10486 -0.00059 0.00000 -0.00160 -0.00189 -2.10675 D20 -2.06630 -0.00086 0.00000 -0.00960 -0.00910 -2.07540 D21 -0.09183 -0.00111 0.00000 -0.00783 -0.00735 -0.09919 D22 2.01555 -0.00339 0.00000 -0.02843 -0.02852 1.98703 D23 2.09550 0.00092 0.00000 0.01068 0.01192 2.10742 D24 -2.21321 0.00066 0.00000 0.01245 0.01366 -2.19955 D25 -0.10583 -0.00161 0.00000 -0.00815 -0.00750 -0.11334 D26 2.47840 0.00382 0.00000 0.05117 0.05025 2.52865 D27 -0.66788 0.00407 0.00000 0.04975 0.04883 -0.61905 D28 -0.73077 -0.00133 0.00000 -0.02866 -0.02807 -0.75884 D29 2.40614 -0.00108 0.00000 -0.03008 -0.02949 2.37666 D30 1.08532 -0.00336 0.00000 -0.03631 -0.03599 1.04933 D31 -2.06095 -0.00311 0.00000 -0.03773 -0.03741 -2.09836 D32 -3.10720 -0.00271 0.00000 -0.04383 -0.04368 3.13231 D33 0.06120 -0.00093 0.00000 -0.02691 -0.02678 0.03441 D34 -1.98006 -0.00030 0.00000 0.01017 0.01016 -1.96990 D35 1.18834 0.00149 0.00000 0.02709 0.02705 1.21539 D36 0.08587 0.00173 0.00000 0.03563 0.03553 0.12140 D37 -3.02891 0.00352 0.00000 0.05254 0.05242 -2.97649 D38 3.10619 -0.00020 0.00000 0.00293 0.00293 3.10912 D39 -0.03977 0.00004 0.00000 0.00163 0.00163 -0.03814 D40 -3.07804 -0.00066 0.00000 -0.00480 -0.00483 -3.08287 D41 0.08862 0.00101 0.00000 0.01115 0.01118 0.09980 D42 2.88216 -0.00003 0.00000 -0.00027 -0.00027 2.88190 D43 -1.32942 0.00000 0.00000 -0.00012 -0.00012 -1.32954 D44 0.79498 -0.00001 0.00000 -0.00015 -0.00015 0.79483 D45 -3.01696 -0.00002 0.00000 0.00024 0.00024 -3.01673 D46 -0.93121 0.00006 0.00000 0.00057 0.00057 -0.93064 D47 1.18514 0.00005 0.00000 0.00140 0.00140 1.18654 Item Value Threshold Converged? Maximum Force 0.014952 0.000450 NO RMS Force 0.003228 0.000300 NO Maximum Displacement 0.179448 0.001800 NO RMS Displacement 0.057760 0.001200 NO Predicted change in Energy=-9.691454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873753 2.216912 0.810765 2 1 0 -1.376520 2.835998 1.543701 3 6 0 0.455112 1.938080 0.706785 4 1 0 1.253392 2.169433 1.403528 5 6 0 0.689831 1.277045 -0.544401 6 1 0 0.543425 1.784599 -1.494104 7 6 0 -1.580107 1.527664 -0.230786 8 1 0 -2.097628 2.116505 -0.990203 9 6 0 1.321882 -0.056129 -0.571601 10 6 0 -1.814516 0.080690 -0.295970 11 8 0 1.097916 -0.968362 -1.333397 12 8 0 -2.415762 -0.515117 -1.162508 13 8 0 2.266817 -0.158607 0.428379 14 8 0 -1.305104 -0.577726 0.808776 15 6 0 2.946053 -1.437003 0.551500 16 1 0 3.801373 -1.193879 1.190605 17 1 0 2.265695 -2.147449 1.030125 18 1 0 3.259940 -1.800732 -0.433208 19 6 0 -1.426824 -2.026806 0.789205 20 1 0 -1.089703 -2.306904 1.791352 21 1 0 -2.467799 -2.314461 0.608139 22 1 0 -0.773743 -2.423338 0.002150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083160 0.000000 3 C 1.361779 2.204894 0.000000 4 H 2.208703 2.716688 1.084540 0.000000 5 C 2.272581 3.325705 1.434408 2.215487 0.000000 6 H 2.740021 3.744315 2.208001 3.008059 1.086730 7 C 1.434862 2.214044 2.278069 3.333402 2.305165 8 H 2.179779 2.730995 3.070518 4.118505 2.945057 9 C 3.449416 4.485563 2.522386 2.976399 1.475663 10 C 2.583281 3.341848 3.099455 4.082058 2.786527 11 O 4.316351 5.373424 3.608732 4.166616 2.414726 12 O 3.706154 4.430977 4.213590 5.220540 3.638490 13 O 3.956323 4.846184 2.784938 2.719874 2.343988 14 O 2.827733 3.492668 3.072140 3.800857 3.041550 15 C 5.292375 6.158541 4.197628 4.073995 3.695617 16 H 5.799533 6.570781 4.608765 4.224856 4.335597 17 H 5.380698 6.193887 4.480436 4.449681 4.085295 18 H 5.897148 6.848663 4.810962 4.812696 4.011300 19 C 4.279661 4.921245 4.389624 5.016908 4.144172 20 H 4.633908 5.156844 4.645711 5.067356 4.633268 21 H 4.807846 5.347279 5.161128 5.880919 4.919135 22 H 4.711240 5.513650 4.585691 5.212167 4.016665 6 7 8 9 10 6 H 0.000000 7 C 2.484226 0.000000 8 H 2.709104 1.091455 0.000000 9 C 2.201201 3.323568 4.072913 0.000000 10 C 3.146223 1.467287 2.169483 3.151457 0.000000 11 O 2.812842 3.823311 4.454851 1.209406 3.264816 12 O 3.762371 2.395700 2.656376 3.811800 1.211351 13 O 3.231418 4.251686 5.122195 1.379624 4.152014 14 O 3.781653 2.364104 3.335162 3.013065 1.383284 15 C 4.509526 5.466932 6.359480 2.409584 5.067998 16 H 5.166548 6.195763 7.107235 3.247725 5.947490 17 H 4.979854 5.466860 6.426634 2.798200 4.834382 18 H 4.621639 5.877521 6.660220 2.611294 5.413749 19 C 4.860266 3.701099 4.558870 3.645648 2.401967 20 H 5.495610 4.362735 5.321608 4.057743 3.253133 21 H 5.503561 4.031590 4.724953 4.566567 2.642147 22 H 4.656226 4.039171 4.831937 3.213178 2.728047 11 12 13 14 15 11 O 0.000000 12 O 3.546909 0.000000 13 O 2.264042 4.958282 0.000000 14 O 3.242839 2.263501 3.616487 0.000000 15 C 2.681057 5.704099 1.452865 4.344753 0.000000 16 H 3.705418 6.682112 2.001909 5.157669 1.095052 17 H 2.887938 5.421087 2.077882 3.906870 1.093939 18 H 2.485463 5.865004 2.103616 4.886501 1.095661 19 C 3.464110 2.659395 4.154919 1.454314 4.418871 20 H 4.042453 3.700570 4.211782 2.000477 4.310602 21 H 4.277367 2.524982 5.205440 2.099610 5.484791 22 H 2.720983 2.773799 3.815191 2.083092 3.887354 16 17 18 19 20 16 H 0.000000 17 H 1.814761 0.000000 18 H 1.816092 1.802797 0.000000 19 C 5.309326 3.702337 4.848831 0.000000 20 H 5.051965 3.444356 4.911646 1.093803 0.000000 21 H 6.395115 4.755200 5.844254 1.095061 1.816370 22 H 4.884228 3.220409 4.104604 1.096909 1.820613 21 22 21 H 0.000000 22 H 1.802471 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.360420 1.971350 -0.733107 2 1 0 1.968461 2.488408 -1.465345 3 6 0 0.011353 2.032589 -0.557866 4 1 0 -0.734157 2.503077 -1.189596 5 6 0 -0.323111 1.373789 0.671623 6 1 0 -0.004414 1.765566 1.633873 7 6 0 1.916627 1.060096 0.225580 8 1 0 2.604980 1.448419 0.978341 9 6 0 -1.274314 0.245609 0.673472 10 6 0 1.774343 -0.400117 0.203994 11 8 0 -1.254824 -0.740558 1.373299 12 8 0 2.244449 -1.183291 0.999612 13 8 0 -2.262141 0.450555 -0.267569 14 8 0 1.058854 -0.835481 -0.896919 15 6 0 -3.252250 -0.603138 -0.409808 16 1 0 -4.046937 -0.110523 -0.979844 17 1 0 -2.801800 -1.430671 -0.965675 18 1 0 -3.599927 -0.937802 0.573855 19 6 0 0.805011 -2.266216 -0.956832 20 1 0 0.358084 -2.386723 -1.947861 21 1 0 1.744780 -2.819494 -0.857457 22 1 0 0.111747 -2.533823 -0.149998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2746938 0.8069289 0.6280423 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.9859760129 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.007190 -0.000296 -0.005379 Ang= -1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.136232216801 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9966 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008757805 0.003278358 0.003013623 2 1 0.001163774 0.004799103 -0.003842348 3 6 0.010931476 0.000599759 0.001302669 4 1 -0.001330044 -0.006050657 0.003060445 5 6 -0.025387264 -0.000667565 0.005237097 6 1 -0.001549889 -0.002270529 -0.000930331 7 6 0.026035625 -0.001458232 -0.008452167 8 1 -0.008516844 -0.000667009 0.004173133 9 6 0.007730358 0.003123998 -0.002527434 10 6 0.001142854 -0.000643765 -0.001884114 11 8 -0.000065298 -0.000466900 0.000130812 12 8 -0.000392218 0.000307723 -0.000052680 13 8 0.000278847 -0.000035756 -0.000044598 14 8 -0.001390849 0.000180372 0.000925042 15 6 0.000046973 0.000026291 -0.000003352 16 1 -0.000002871 -0.000006510 -0.000011598 17 1 0.000008031 0.000003739 0.000005477 18 1 -0.000007504 0.000011378 -0.000001668 19 6 -0.000052043 -0.000146427 -0.000050093 20 1 -0.000006365 0.000026458 0.000004823 21 1 0.000012118 -0.000001501 0.000004316 22 1 0.000108936 0.000057671 -0.000057056 ------------------------------------------------------------------- Cartesian Forces: Max 0.026035625 RMS 0.005382664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012012220 RMS 0.002091375 Search for a saddle point. Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03993 0.00023 0.00039 0.00107 0.00214 Eigenvalues --- 0.00767 0.01018 0.01248 0.01457 0.01563 Eigenvalues --- 0.01694 0.02064 0.02545 0.03534 0.03645 Eigenvalues --- 0.04077 0.04254 0.04419 0.04862 0.05980 Eigenvalues --- 0.06013 0.06025 0.06046 0.06105 0.08072 Eigenvalues --- 0.08289 0.11301 0.11396 0.12138 0.12941 Eigenvalues --- 0.13522 0.14258 0.14279 0.14841 0.14883 Eigenvalues --- 0.16942 0.18052 0.18204 0.21632 0.21861 Eigenvalues --- 0.23406 0.25863 0.25899 0.26283 0.26321 Eigenvalues --- 0.26563 0.26798 0.27700 0.27711 0.28031 Eigenvalues --- 0.28374 0.36179 0.36653 0.41543 0.43751 Eigenvalues --- 0.50465 0.50721 0.60242 0.91119 0.91630 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.59585 0.30963 0.27443 0.26650 0.23815 D9 D33 D13 A16 A12 1 0.15413 -0.15308 0.14073 -0.13993 -0.13030 RFO step: Lambda0=3.315209526D-04 Lambda=-1.55519073D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.757 Iteration 1 RMS(Cart)= 0.10816335 RMS(Int)= 0.00431793 Iteration 2 RMS(Cart)= 0.00757897 RMS(Int)= 0.00117572 Iteration 3 RMS(Cart)= 0.00001640 RMS(Int)= 0.00117566 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00117566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04688 -0.00040 0.00000 -0.00865 -0.00865 2.03822 R2 2.57339 0.00333 0.00000 0.01586 0.01565 2.58904 R3 2.71150 0.00010 0.00000 0.01165 0.01151 2.72301 R4 2.04948 -0.00030 0.00000 -0.00786 -0.00786 2.04162 R5 2.71064 0.00016 0.00000 0.01196 0.01202 2.72265 R6 2.05362 -0.00004 0.00000 0.00026 0.00026 2.05388 R7 4.35613 -0.01201 0.00000 -0.22089 -0.22070 4.13543 R8 2.78860 0.00107 0.00000 0.00959 0.00959 2.79818 R9 2.06255 0.00077 0.00000 0.00728 0.00728 2.06984 R10 2.77277 0.00036 0.00000 0.00661 0.00661 2.77938 R11 2.28545 0.00028 0.00000 -0.00094 -0.00094 2.28451 R12 2.60711 0.00018 0.00000 0.00207 0.00207 2.60918 R13 2.28912 0.00008 0.00000 -0.00030 -0.00030 2.28882 R14 2.61403 0.00012 0.00000 -0.00228 -0.00228 2.61174 R15 2.74552 -0.00001 0.00000 -0.00014 -0.00014 2.74538 R16 2.74826 0.00006 0.00000 0.00141 0.00141 2.74966 R17 2.06935 -0.00001 0.00000 -0.00009 -0.00009 2.06926 R18 2.06724 -0.00001 0.00000 -0.00005 -0.00005 2.06719 R19 2.07050 0.00000 0.00000 0.00001 0.00001 2.07050 R20 2.06699 0.00000 0.00000 0.00007 0.00007 2.06706 R21 2.06937 -0.00001 0.00000 -0.00027 -0.00027 2.06910 R22 2.07286 0.00008 0.00000 0.00060 0.00060 2.07346 A1 2.24164 0.00114 0.00000 0.02226 0.02229 2.26393 A2 2.13795 0.00181 0.00000 0.02737 0.02739 2.16534 A3 1.90350 -0.00294 0.00000 -0.04944 -0.04959 1.85391 A4 2.24661 0.00135 0.00000 0.02660 0.02655 2.27316 A5 1.89720 -0.00327 0.00000 -0.05451 -0.05448 1.84273 A6 2.13914 0.00191 0.00000 0.02804 0.02807 2.16720 A7 2.12351 0.00161 0.00000 0.02604 0.02727 2.15079 A8 1.23459 0.00304 0.00000 0.04662 0.04534 1.27993 A9 2.09729 -0.00111 0.00000 -0.01930 -0.02566 2.07164 A10 1.50621 -0.00189 0.00000 -0.05709 -0.05571 1.45049 A11 2.05279 -0.00109 0.00000 -0.01948 -0.01854 2.03425 A12 2.12058 0.00365 0.00000 0.11307 0.11542 2.23600 A13 1.23049 0.00285 0.00000 0.04351 0.04224 1.27273 A14 2.07068 -0.00055 0.00000 -0.01047 -0.01512 2.05556 A15 2.19518 0.00149 0.00000 0.02286 0.02420 2.21938 A16 2.01629 0.00222 0.00000 0.07747 0.07796 2.09425 A17 1.61487 -0.00084 0.00000 -0.02635 -0.02535 1.58952 A18 2.01017 -0.00140 0.00000 -0.02280 -0.02300 1.98717 A19 2.23159 0.00037 0.00000 0.00904 0.00904 2.24063 A20 1.92528 -0.00010 0.00000 -0.00553 -0.00553 1.91976 A21 2.12630 -0.00027 0.00000 -0.00353 -0.00353 2.12277 A22 2.20945 -0.00060 0.00000 -0.01105 -0.01111 2.19834 A23 1.95528 0.00038 0.00000 0.00771 0.00765 1.96293 A24 2.11762 0.00018 0.00000 0.00255 0.00248 2.12010 A25 2.03420 0.00005 0.00000 0.00029 0.00029 2.03449 A26 2.01828 -0.00015 0.00000 -0.00105 -0.00105 2.01723 A27 1.79186 0.00001 0.00000 0.00013 0.00013 1.79199 A28 1.89417 0.00001 0.00000 0.00041 0.00041 1.89458 A29 1.92824 -0.00002 0.00000 -0.00010 -0.00010 1.92813 A30 1.95478 0.00000 0.00000 0.00011 0.00011 1.95488 A31 1.95462 0.00000 0.00000 -0.00010 -0.00010 1.95452 A32 1.93456 0.00001 0.00000 -0.00038 -0.00038 1.93418 A33 1.78957 -0.00003 0.00000 -0.00073 -0.00073 1.78883 A34 1.92146 0.00005 0.00000 0.00059 0.00059 1.92205 A35 1.89655 -0.00016 0.00000 -0.00166 -0.00166 1.89489 A36 1.95758 0.00002 0.00000 0.00050 0.00050 1.95808 A37 1.96202 0.00003 0.00000 -0.00034 -0.00034 1.96168 A38 1.93090 0.00007 0.00000 0.00141 0.00141 1.93231 D1 0.15459 0.00128 0.00000 0.08915 0.08840 0.24299 D2 -2.96388 0.00154 0.00000 0.08249 0.08021 -2.88366 D3 -2.97213 0.00099 0.00000 0.07399 0.07169 -2.90044 D4 0.19259 0.00125 0.00000 0.06732 0.06350 0.25609 D5 3.03544 -0.00139 0.00000 -0.06271 -0.06440 2.97104 D6 1.13102 -0.00535 0.00000 -0.17390 -0.17441 0.95661 D7 -1.87578 -0.00097 0.00000 -0.07433 -0.07539 -1.95117 D8 -0.11997 -0.00113 0.00000 -0.04863 -0.04889 -0.16885 D9 -2.02439 -0.00509 0.00000 -0.15982 -0.15889 -2.18328 D10 1.25199 -0.00070 0.00000 -0.06024 -0.05987 1.19212 D11 1.15082 -0.00216 0.00000 -0.10177 -0.10117 1.04965 D12 -0.11957 -0.00110 0.00000 -0.04818 -0.04839 -0.16796 D13 -2.14270 -0.00691 0.00000 -0.20376 -0.20333 -2.34603 D14 -1.96937 -0.00191 0.00000 -0.10802 -0.10880 -2.07816 D15 3.04343 -0.00086 0.00000 -0.05443 -0.05602 2.98741 D16 1.02030 -0.00666 0.00000 -0.21001 -0.21095 0.80934 D17 0.11400 0.00121 0.00000 0.04648 0.04686 0.16086 D18 2.09022 0.00124 0.00000 0.03675 0.03724 2.12746 D19 -2.10675 -0.00014 0.00000 0.02020 0.02005 -2.08671 D20 -2.07540 -0.00048 0.00000 0.00578 0.00638 -2.06902 D21 -0.09919 -0.00044 0.00000 -0.00395 -0.00324 -0.10242 D22 1.98703 -0.00183 0.00000 -0.02050 -0.02043 1.96659 D23 2.10742 0.00107 0.00000 0.03558 0.03816 2.14558 D24 -2.19955 0.00111 0.00000 0.02585 0.02854 -2.17101 D25 -0.11334 -0.00028 0.00000 0.00930 0.01134 -0.10199 D26 2.52865 0.00302 0.00000 0.05052 0.04852 2.57717 D27 -0.61905 0.00294 0.00000 0.04774 0.04574 -0.57331 D28 -0.75884 -0.00131 0.00000 -0.04350 -0.04286 -0.80169 D29 2.37666 -0.00139 0.00000 -0.04628 -0.04565 2.33101 D30 1.04933 -0.00220 0.00000 -0.05821 -0.05685 0.99248 D31 -2.09836 -0.00227 0.00000 -0.06100 -0.05964 -2.15800 D32 3.13231 -0.00224 0.00000 -0.02161 -0.02096 3.11134 D33 0.03441 -0.00121 0.00000 -0.00093 -0.00033 0.03408 D34 -1.96990 0.00033 0.00000 0.00736 0.00662 -1.96329 D35 1.21539 0.00137 0.00000 0.02804 0.02725 1.24264 D36 0.12140 0.00196 0.00000 0.07424 0.07441 0.19581 D37 -2.97649 0.00300 0.00000 0.09492 0.09504 -2.88145 D38 3.10912 0.00010 0.00000 0.01029 0.01029 3.11940 D39 -0.03814 0.00003 0.00000 0.00776 0.00777 -0.03037 D40 -3.08287 -0.00026 0.00000 -0.00188 -0.00195 -3.08481 D41 0.09980 0.00074 0.00000 0.01796 0.01803 0.11783 D42 2.88190 -0.00001 0.00000 -0.00075 -0.00075 2.88114 D43 -1.32954 -0.00001 0.00000 -0.00039 -0.00039 -1.32993 D44 0.79483 -0.00001 0.00000 -0.00066 -0.00066 0.79417 D45 -3.01673 0.00001 0.00000 0.00103 0.00103 -3.01570 D46 -0.93064 0.00004 0.00000 0.00148 0.00148 -0.92916 D47 1.18654 0.00005 0.00000 0.00252 0.00252 1.18906 Item Value Threshold Converged? Maximum Force 0.012012 0.000450 NO RMS Force 0.002091 0.000300 NO Maximum Displacement 0.387284 0.001800 NO RMS Displacement 0.108810 0.001200 NO Predicted change in Energy=-9.737766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859223 2.251482 0.809035 2 1 0 -1.341281 2.954732 1.469637 3 6 0 0.448443 1.844929 0.766789 4 1 0 1.242436 1.971753 1.488393 5 6 0 0.607987 1.186121 -0.504559 6 1 0 0.442203 1.682076 -1.457358 7 6 0 -1.535910 1.541107 -0.246338 8 1 0 -2.086375 2.130832 -0.987228 9 6 0 1.320800 -0.111002 -0.548680 10 6 0 -1.810866 0.097726 -0.311526 11 8 0 1.133335 -1.045524 -1.292312 12 8 0 -2.408350 -0.473126 -1.197036 13 8 0 2.306956 -0.140858 0.417236 14 8 0 -1.376376 -0.574136 0.815396 15 6 0 3.080095 -1.366639 0.518817 16 1 0 3.938671 -1.059592 1.125123 17 1 0 2.470637 -2.121669 1.023926 18 1 0 3.382946 -1.712266 -0.475819 19 6 0 -1.548087 -2.018817 0.790752 20 1 0 -1.268472 -2.307718 1.808024 21 1 0 -2.588481 -2.270674 0.560544 22 1 0 -0.871112 -2.438324 0.036017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078581 0.000000 3 C 1.370059 2.220084 0.000000 4 H 2.226375 2.764451 1.080380 0.000000 5 C 2.239025 3.290150 1.440767 2.234189 0.000000 6 H 2.674784 3.656196 2.230110 3.066225 1.086868 7 C 1.440954 2.231767 2.248642 3.303627 2.188377 8 H 2.178765 2.696324 3.095742 4.151504 2.895693 9 C 3.489588 4.534204 2.513391 2.914392 1.480735 10 C 2.607670 3.399344 3.052861 4.009281 2.659458 11 O 4.388188 5.454735 3.614372 4.104653 2.424207 12 O 3.721236 4.472135 4.170282 5.149485 3.511540 13 O 3.987667 4.898965 2.742190 2.596864 2.344584 14 O 2.872560 3.589174 3.030545 3.713846 2.962851 15 C 5.356609 6.255148 4.159477 3.932166 3.697999 16 H 5.838057 6.641640 4.554814 4.073168 4.335037 17 H 5.500781 6.363900 4.459741 4.298873 4.092335 18 H 5.946272 6.919826 4.775879 4.691686 4.012714 19 C 4.325543 5.023927 4.349166 4.919184 4.074079 20 H 4.685271 5.273821 4.612640 4.971991 4.590866 21 H 4.847883 5.448562 5.118949 5.790943 4.827141 22 H 4.753101 5.600123 4.541091 5.101496 3.951779 6 7 8 9 10 6 H 0.000000 7 C 2.323655 0.000000 8 H 2.610768 1.095310 0.000000 9 C 2.193801 3.313861 4.102071 0.000000 10 C 2.983189 1.470782 2.160092 3.147561 0.000000 11 O 2.818635 3.861294 4.533083 1.208909 3.307156 12 O 3.583059 2.392094 2.632163 3.802376 1.211192 13 O 3.211619 4.246994 5.141444 1.380721 4.188612 14 O 3.682816 2.372126 3.327221 3.057770 1.382075 15 C 4.489812 5.508898 6.418169 2.410663 5.172556 16 H 5.139187 6.214144 7.137367 3.248798 6.038254 17 H 4.973912 5.575116 6.549417 2.799642 5.004040 18 H 4.597059 5.901885 6.704060 2.611858 5.502612 19 C 4.765697 3.707933 4.546488 3.696532 2.400797 20 H 5.432089 4.370970 5.308778 4.133273 3.251591 21 H 5.374124 4.035919 4.692650 4.601851 2.640930 22 H 4.575223 4.044447 4.837466 3.250042 2.726806 11 12 13 14 15 11 O 0.000000 12 O 3.588907 0.000000 13 O 2.262379 4.995037 0.000000 14 O 3.311086 2.263858 3.730040 0.000000 15 C 2.678279 5.819412 1.452792 4.536095 0.000000 16 H 3.703255 6.783881 2.001917 5.346151 1.095006 17 H 2.882954 5.608465 2.078095 4.151850 1.093912 18 H 2.484342 5.966133 2.103480 5.061001 1.095664 19 C 3.532206 2.660924 4.304371 1.455059 4.681811 20 H 4.119939 3.700734 4.406049 2.000565 4.632248 21 H 4.334280 2.520459 5.340596 2.100569 5.740364 22 H 2.778878 2.783078 3.940025 2.082767 4.122335 16 17 18 19 20 16 H 0.000000 17 H 1.814765 0.000000 18 H 1.815993 1.802541 0.000000 19 C 5.580003 4.026797 5.100320 0.000000 20 H 5.398010 3.824965 5.215956 1.093842 0.000000 21 H 6.662521 5.082480 6.086363 1.094919 1.816591 22 H 5.120652 3.499075 4.345820 1.097226 1.820704 21 22 21 H 0.000000 22 H 1.803494 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.311628 2.061682 -0.673771 2 1 0 1.913209 2.689428 -1.312027 3 6 0 -0.051386 1.963226 -0.575977 4 1 0 -0.826562 2.329323 -1.233470 5 6 0 -0.300914 1.252828 0.652387 6 1 0 0.020215 1.614825 1.625586 7 6 0 1.852215 1.128190 0.281585 8 1 0 2.558990 1.511060 1.025617 9 6 0 -1.293923 0.154420 0.649360 10 6 0 1.785439 -0.339979 0.224823 11 8 0 -1.295329 -0.857932 1.310119 12 8 0 2.273755 -1.105602 1.026294 13 8 0 -2.303683 0.433341 -0.250071 14 8 0 1.154165 -0.796239 -0.916865 15 6 0 -3.345419 -0.569689 -0.389065 16 1 0 -4.135893 -0.023841 -0.914647 17 1 0 -2.953200 -1.398455 -0.985686 18 1 0 -3.673927 -0.920060 0.595721 19 6 0 0.984921 -2.238585 -1.007366 20 1 0 0.598555 -2.368256 -2.022451 21 1 0 1.947361 -2.740572 -0.863958 22 1 0 0.264627 -2.554555 -0.242353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2975137 0.7828592 0.6164801 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2699727251 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 -0.010675 0.004573 -0.013604 Ang= -2.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.144525909835 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008453520 -0.005775657 -0.001127503 2 1 0.001139510 0.002976885 -0.002962196 3 6 0.005517330 0.001322325 -0.009312111 4 1 -0.001434150 -0.004281520 0.001851709 5 6 -0.013512152 0.002750061 0.012290036 6 1 0.002009871 0.000027156 -0.001129272 7 6 0.019470109 0.003709850 0.000410969 8 1 -0.004514492 -0.001319404 0.002140841 9 6 0.002496231 0.001254627 -0.002911397 10 6 -0.002537967 -0.000578739 0.001297211 11 8 -0.000128096 -0.000311876 0.000060573 12 8 0.000559851 -0.000290122 -0.000538625 13 8 0.000064059 0.000443209 -0.000158241 14 8 -0.000899219 0.000089298 0.000350785 15 6 0.000087992 -0.000009667 -0.000166075 16 1 -0.000004289 0.000032340 -0.000009856 17 1 -0.000030839 -0.000008248 -0.000000083 18 1 -0.000003045 -0.000017988 -0.000010833 19 6 0.000293294 0.000025799 -0.000239585 20 1 0.000002481 -0.000001760 0.000021128 21 1 -0.000017197 0.000007186 -0.000015369 22 1 -0.000105760 -0.000043755 0.000157895 ------------------------------------------------------------------- Cartesian Forces: Max 0.019470109 RMS 0.004009276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007679163 RMS 0.001478054 Search for a saddle point. Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03944 0.00023 0.00039 0.00098 0.00213 Eigenvalues --- 0.00717 0.01004 0.01254 0.01472 0.01569 Eigenvalues --- 0.01739 0.02493 0.02813 0.03579 0.03651 Eigenvalues --- 0.04074 0.04230 0.04423 0.04830 0.06001 Eigenvalues --- 0.06013 0.06031 0.06047 0.06208 0.08069 Eigenvalues --- 0.08297 0.11301 0.11396 0.12028 0.12941 Eigenvalues --- 0.13520 0.14258 0.14279 0.14841 0.14883 Eigenvalues --- 0.16939 0.18029 0.18146 0.21632 0.21866 Eigenvalues --- 0.23900 0.25863 0.25899 0.26283 0.26321 Eigenvalues --- 0.26566 0.26798 0.27701 0.27711 0.28023 Eigenvalues --- 0.28583 0.36178 0.36652 0.41545 0.43754 Eigenvalues --- 0.50466 0.50722 0.59860 0.91119 0.91630 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 0.61842 -0.30422 -0.26667 -0.26010 -0.22993 D33 D9 A16 D32 A8 1 0.15473 -0.14271 0.13605 0.13354 -0.12438 RFO step: Lambda0=2.080715088D-04 Lambda=-6.53009744D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13744455 RMS(Int)= 0.00492563 Iteration 2 RMS(Cart)= 0.00823078 RMS(Int)= 0.00079129 Iteration 3 RMS(Cart)= 0.00003106 RMS(Int)= 0.00079101 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00079101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03822 -0.00038 0.00000 -0.00301 -0.00301 2.03521 R2 2.58904 0.00109 0.00000 0.01683 0.01609 2.60513 R3 2.72301 -0.00766 0.00000 -0.05600 -0.05645 2.66655 R4 2.04162 -0.00032 0.00000 -0.00093 -0.00093 2.04069 R5 2.72265 -0.00768 0.00000 -0.06452 -0.06438 2.65827 R6 2.05388 0.00070 0.00000 0.01308 0.01308 2.06696 R7 4.13543 -0.00634 0.00000 -0.10755 -0.10687 4.02856 R8 2.79818 0.00008 0.00000 0.00998 0.00998 2.80816 R9 2.06984 0.00011 0.00000 0.00805 0.00805 2.07789 R10 2.77938 0.00124 0.00000 0.01401 0.01401 2.79339 R11 2.28451 0.00022 0.00000 -0.00197 -0.00197 2.28253 R12 2.60918 -0.00017 0.00000 0.00091 0.00091 2.61009 R13 2.28882 0.00025 0.00000 -0.00075 -0.00075 2.28807 R14 2.61174 -0.00004 0.00000 -0.00175 -0.00175 2.60999 R15 2.74538 0.00002 0.00000 0.00047 0.00047 2.74585 R16 2.74966 -0.00001 0.00000 -0.00022 -0.00022 2.74945 R17 2.06926 0.00000 0.00000 -0.00005 -0.00005 2.06921 R18 2.06719 0.00002 0.00000 0.00015 0.00015 2.06735 R19 2.07050 0.00001 0.00000 -0.00003 -0.00003 2.07047 R20 2.06706 0.00002 0.00000 0.00064 0.00064 2.06770 R21 2.06910 0.00002 0.00000 0.00022 0.00022 2.06931 R22 2.07346 -0.00016 0.00000 -0.00167 -0.00167 2.07179 A1 2.26393 0.00036 0.00000 -0.00151 -0.00224 2.26169 A2 2.16534 0.00049 0.00000 0.02596 0.02498 2.19032 A3 1.85391 -0.00085 0.00000 -0.02457 -0.02547 1.82844 A4 2.27316 0.00023 0.00000 -0.00070 -0.00194 2.27122 A5 1.84273 -0.00040 0.00000 -0.02075 -0.02126 1.82147 A6 2.16720 0.00018 0.00000 0.02257 0.02112 2.18832 A7 2.15079 0.00092 0.00000 0.02084 0.02071 2.17150 A8 1.27993 0.00042 0.00000 0.01455 0.01381 1.29374 A9 2.07164 0.00026 0.00000 0.01820 0.01481 2.08644 A10 1.45049 0.00070 0.00000 0.02024 0.02109 1.47159 A11 2.03425 -0.00169 0.00000 -0.05961 -0.05991 1.97434 A12 2.23600 0.00151 0.00000 0.06280 0.06264 2.29865 A13 1.27273 0.00068 0.00000 0.01279 0.01256 1.28529 A14 2.05556 -0.00018 0.00000 0.00753 0.00395 2.05951 A15 2.21938 0.00074 0.00000 0.00567 0.00515 2.22453 A16 2.09425 0.00112 0.00000 0.08404 0.08427 2.17852 A17 1.58952 0.00096 0.00000 0.01900 0.01906 1.60858 A18 1.98717 -0.00110 0.00000 -0.03679 -0.03909 1.94807 A19 2.24063 0.00029 0.00000 0.00646 0.00645 2.24707 A20 1.91976 -0.00037 0.00000 -0.00706 -0.00708 1.91268 A21 2.12277 0.00008 0.00000 0.00053 0.00052 2.12329 A22 2.19834 0.00008 0.00000 -0.00243 -0.00244 2.19590 A23 1.96293 0.00000 0.00000 0.00084 0.00084 1.96377 A24 2.12010 -0.00009 0.00000 0.00133 0.00132 2.12143 A25 2.03449 -0.00027 0.00000 -0.00020 -0.00020 2.03429 A26 2.01723 0.00010 0.00000 0.00151 0.00151 2.01874 A27 1.79199 -0.00004 0.00000 -0.00012 -0.00012 1.79187 A28 1.89458 -0.00003 0.00000 0.00042 0.00042 1.89499 A29 1.92813 0.00002 0.00000 -0.00005 -0.00005 1.92808 A30 1.95488 0.00003 0.00000 0.00050 0.00050 1.95538 A31 1.95452 0.00001 0.00000 0.00013 0.00013 1.95465 A32 1.93418 0.00000 0.00000 -0.00081 -0.00081 1.93337 A33 1.78883 -0.00004 0.00000 -0.00053 -0.00053 1.78830 A34 1.92205 -0.00004 0.00000 -0.00010 -0.00010 1.92195 A35 1.89489 0.00019 0.00000 0.00285 0.00285 1.89773 A36 1.95808 -0.00001 0.00000 -0.00030 -0.00030 1.95779 A37 1.96168 -0.00006 0.00000 -0.00136 -0.00136 1.96033 A38 1.93231 -0.00003 0.00000 -0.00040 -0.00040 1.93191 D1 0.24299 0.00237 0.00000 0.22456 0.22344 0.46643 D2 -2.88366 0.00152 0.00000 0.14038 0.13933 -2.74433 D3 -2.90044 0.00144 0.00000 0.14895 0.14805 -2.75239 D4 0.25609 0.00059 0.00000 0.06477 0.06394 0.32004 D5 2.97104 -0.00101 0.00000 -0.11312 -0.11369 2.85735 D6 0.95661 -0.00260 0.00000 -0.21331 -0.21446 0.74215 D7 -1.95117 0.00049 0.00000 -0.07957 -0.08006 -2.03124 D8 -0.16885 -0.00015 0.00000 -0.04288 -0.04230 -0.21115 D9 -2.18328 -0.00173 0.00000 -0.14307 -0.14307 -2.32635 D10 1.19212 0.00136 0.00000 -0.00933 -0.00867 1.18345 D11 1.04965 0.00056 0.00000 -0.01653 -0.01514 1.03451 D12 -0.16796 -0.00018 0.00000 -0.04334 -0.04295 -0.21091 D13 -2.34603 -0.00210 0.00000 -0.12190 -0.12217 -2.46821 D14 -2.07816 -0.00023 0.00000 -0.09398 -0.09378 -2.17194 D15 2.98741 -0.00097 0.00000 -0.12078 -0.12159 2.86583 D16 0.80934 -0.00289 0.00000 -0.19935 -0.20081 0.60853 D17 0.16086 0.00068 0.00000 0.04616 0.04713 0.20799 D18 2.12746 0.00071 0.00000 0.05354 0.05398 2.18144 D19 -2.08671 0.00040 0.00000 0.05016 0.05111 -2.03559 D20 -2.06902 0.00015 0.00000 0.03814 0.03895 -2.03007 D21 -0.10242 0.00018 0.00000 0.04551 0.04580 -0.05662 D22 1.96659 -0.00013 0.00000 0.04213 0.04294 2.00953 D23 2.14558 0.00134 0.00000 0.08096 0.08130 2.22688 D24 -2.17101 0.00137 0.00000 0.08833 0.08815 -2.08286 D25 -0.10199 0.00106 0.00000 0.08495 0.08529 -0.01670 D26 2.57717 0.00112 0.00000 -0.00852 -0.00917 2.56800 D27 -0.57331 0.00084 0.00000 -0.01777 -0.01842 -0.59173 D28 -0.80169 -0.00101 0.00000 -0.09614 -0.09438 -0.89608 D29 2.33101 -0.00129 0.00000 -0.10538 -0.10364 2.22737 D30 0.99248 -0.00051 0.00000 -0.07821 -0.07931 0.91318 D31 -2.15800 -0.00080 0.00000 -0.08745 -0.08856 -2.24656 D32 3.11134 -0.00090 0.00000 0.02480 0.02539 3.13674 D33 0.03408 -0.00085 0.00000 0.02941 0.02999 0.06408 D34 -1.96329 0.00054 0.00000 0.05497 0.05547 -1.90782 D35 1.24264 0.00060 0.00000 0.05957 0.06007 1.30271 D36 0.19581 0.00199 0.00000 0.14931 0.14822 0.34403 D37 -2.88145 0.00204 0.00000 0.15391 0.15282 -2.72863 D38 3.11940 0.00030 0.00000 0.02383 0.02381 -3.13997 D39 -0.03037 0.00004 0.00000 0.01536 0.01537 -0.01500 D40 -3.08481 0.00014 0.00000 -0.00731 -0.00732 -3.09213 D41 0.11783 0.00018 0.00000 -0.00279 -0.00278 0.11505 D42 2.88114 -0.00001 0.00000 -0.00189 -0.00189 2.87925 D43 -1.32993 0.00000 0.00000 -0.00119 -0.00119 -1.33112 D44 0.79417 -0.00001 0.00000 -0.00195 -0.00195 0.79222 D45 -3.01570 0.00005 0.00000 0.00057 0.00057 -3.01512 D46 -0.92916 0.00000 0.00000 -0.00011 -0.00011 -0.92927 D47 1.18906 0.00005 0.00000 0.00114 0.00114 1.19020 Item Value Threshold Converged? Maximum Force 0.007679 0.000450 NO RMS Force 0.001478 0.000300 NO Maximum Displacement 0.563336 0.001800 NO RMS Displacement 0.138343 0.001200 NO Predicted change in Energy=-4.539693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870817 2.231495 0.780741 2 1 0 -1.325818 3.019946 1.356259 3 6 0 0.420838 1.751043 0.816231 4 1 0 1.141227 1.750029 1.620715 5 6 0 0.603437 1.147821 -0.441377 6 1 0 0.511414 1.671293 -1.397348 7 6 0 -1.487848 1.526389 -0.274363 8 1 0 -2.082064 2.099764 -1.000452 9 6 0 1.373892 -0.118911 -0.541534 10 6 0 -1.809795 0.084558 -0.324805 11 8 0 1.220574 -1.038288 -1.309764 12 8 0 -2.345402 -0.490019 -1.246224 13 8 0 2.381936 -0.123680 0.402682 14 8 0 -1.509375 -0.566059 0.855878 15 6 0 3.235061 -1.299427 0.436212 16 1 0 4.086410 -0.961314 1.036101 17 1 0 2.688189 -2.113071 0.921735 18 1 0 3.535259 -1.584093 -0.578327 19 6 0 -1.739564 -2.002673 0.859941 20 1 0 -1.566577 -2.266558 1.907639 21 1 0 -2.764674 -2.220796 0.542657 22 1 0 -1.016330 -2.477037 0.186235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076987 0.000000 3 C 1.378575 2.225433 0.000000 4 H 2.232865 2.787281 1.079887 0.000000 5 C 2.200307 3.233940 1.406698 2.214520 0.000000 6 H 2.639785 3.574442 2.216867 3.084083 1.093787 7 C 1.411080 2.217182 2.209739 3.248595 2.131825 8 H 2.158036 2.640593 3.112308 4.169225 2.903562 9 C 3.508781 4.554390 2.499713 2.867471 1.486016 10 C 2.590994 3.417120 3.009130 3.907349 2.639660 11 O 4.408584 5.482796 3.597193 4.045827 2.431877 12 O 3.699950 4.486906 4.114385 5.039220 3.467845 13 O 4.033631 4.953698 2.744360 2.556119 2.343546 14 O 2.870489 3.625397 3.016000 3.602072 3.014005 15 C 5.426265 6.348629 4.167689 3.884118 3.699275 16 H 5.901978 6.726451 4.565264 4.045647 4.331570 17 H 5.617977 6.530614 4.481449 4.219621 4.103375 18 H 5.984922 6.969209 4.771535 4.656560 4.009700 19 C 4.323098 5.064012 4.331239 4.791712 4.136265 20 H 4.688972 5.320630 4.613253 4.852576 4.678121 21 H 4.844200 5.495237 5.098807 5.673246 4.864162 22 H 4.748146 5.628637 4.509879 4.957910 4.019594 6 7 8 9 10 6 H 0.000000 7 C 2.297638 0.000000 8 H 2.658428 1.099572 0.000000 9 C 2.163588 3.311789 4.132403 0.000000 10 C 3.009333 1.478198 2.142822 3.197535 0.000000 11 O 2.802214 3.871068 4.566230 1.207865 3.378471 12 O 3.585457 2.397043 2.614714 3.803611 1.210796 13 O 3.156087 4.261025 5.180712 1.381202 4.259484 14 O 3.763822 2.378285 3.298567 3.235108 1.381147 15 C 4.427796 5.549416 6.472274 2.411132 5.286316 16 H 5.062893 6.243262 7.181073 3.249051 6.140940 17 H 4.943471 5.667062 6.648165 2.800930 5.159002 18 H 4.517961 5.916003 6.730774 2.611441 5.605201 19 C 4.864183 3.715411 4.517561 3.899525 2.401060 20 H 5.545056 4.376502 5.271384 4.388301 3.251262 21 H 5.444697 4.042177 4.638359 4.766667 2.641768 22 H 4.695783 4.057326 4.846764 3.435632 2.729930 11 12 13 14 15 11 O 0.000000 12 O 3.608437 0.000000 13 O 2.262243 5.020041 0.000000 14 O 3.516479 2.263527 3.942510 0.000000 15 C 2.678579 5.884496 1.453042 4.819089 0.000000 16 H 3.704325 6.841003 2.002020 5.612621 1.094980 17 H 2.879001 5.715888 2.078674 4.474050 1.093992 18 H 2.488106 6.018742 2.103650 5.342440 1.095647 19 C 3.794743 2.662910 4.552632 1.454945 5.041924 20 H 4.430411 3.702635 4.737887 2.000293 5.114310 21 H 4.551043 2.524177 5.559234 2.100485 6.071003 22 H 3.051516 2.786864 4.139245 2.084071 4.418549 16 17 18 19 20 16 H 0.000000 17 H 1.815116 0.000000 18 H 1.816039 1.802091 0.000000 19 C 5.920931 4.429560 5.483391 0.000000 20 H 5.866813 4.370194 5.716162 1.094180 0.000000 21 H 6.983347 5.467085 6.430486 1.095033 1.816785 22 H 5.390514 3.794324 4.700943 1.096343 1.819424 21 22 21 H 0.000000 22 H 1.802611 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.237867 2.102949 -0.627081 2 1 0 1.814377 2.839421 -1.161072 3 6 0 -0.119633 1.863966 -0.650537 4 1 0 -0.846219 2.052338 -1.426903 5 6 0 -0.379693 1.208843 0.566829 6 1 0 -0.173640 1.633265 1.553632 7 6 0 1.741317 1.221090 0.352719 8 1 0 2.445085 1.622676 1.096021 9 6 0 -1.363120 0.095419 0.604272 10 6 0 1.799554 -0.254597 0.289288 11 8 0 -1.360661 -0.892356 1.299421 12 8 0 2.243439 -0.983733 1.147980 13 8 0 -2.376386 0.341900 -0.301409 14 8 0 1.360659 -0.749593 -0.923114 15 6 0 -3.427722 -0.657376 -0.387834 16 1 0 -4.217493 -0.128575 -0.931538 17 1 0 -3.047196 -1.515927 -0.949001 18 1 0 -3.751525 -0.960539 0.614007 19 6 0 1.328381 -2.199695 -1.037241 20 1 0 1.087379 -2.348051 -2.094189 21 1 0 2.304319 -2.620151 -0.772930 22 1 0 0.546806 -2.587791 -0.373547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3088190 0.7422534 0.6000254 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2202438263 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999539 0.004698 0.016305 -0.025164 Ang= 3.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.147827502367 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9963 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 -0.005164953 0.006494894 0.008417447 2 1 0.000632195 0.002233459 -0.001167204 3 6 0.007957727 0.003819932 0.010288912 4 1 -0.000579607 -0.001821208 0.001566987 5 6 0.005058330 -0.007093889 -0.009640071 6 1 -0.001111769 0.000223632 0.000049708 7 6 -0.007040035 -0.002717999 -0.006859160 8 1 -0.001801922 -0.001019820 -0.000044602 9 6 0.001468666 -0.000280996 -0.001622336 10 6 0.000274731 -0.000688305 -0.001279641 11 8 -0.000423734 0.000155590 0.000391204 12 8 0.000423254 -0.000158465 0.000293931 13 8 0.000316736 -0.000093005 -0.000282858 14 8 0.000102877 0.000844552 -0.000246931 15 6 -0.000009534 0.000075242 0.000126644 16 1 0.000003897 -0.000031265 -0.000014535 17 1 0.000002276 0.000011035 -0.000011059 18 1 -0.000028490 0.000026258 0.000017891 19 6 0.000146613 0.000039707 -0.000090892 20 1 -0.000001085 0.000002707 -0.000003010 21 1 -0.000019171 0.000003580 -0.000020927 22 1 -0.000207001 -0.000025636 0.000130503 ------------------------------------------------------------------- Cartesian Forces: Max 0.010288912 RMS 0.003073743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011949710 RMS 0.001866488 Search for a saddle point. Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04056 0.00023 0.00039 0.00091 0.00223 Eigenvalues --- 0.00700 0.01011 0.01253 0.01478 0.01569 Eigenvalues --- 0.01766 0.02506 0.02878 0.03573 0.03660 Eigenvalues --- 0.04063 0.04190 0.04403 0.04824 0.06001 Eigenvalues --- 0.06013 0.06031 0.06047 0.06217 0.08028 Eigenvalues --- 0.08264 0.11301 0.11397 0.11937 0.12943 Eigenvalues --- 0.13521 0.14258 0.14279 0.14841 0.14883 Eigenvalues --- 0.16941 0.18007 0.18128 0.21632 0.21868 Eigenvalues --- 0.24413 0.25863 0.25899 0.26283 0.26321 Eigenvalues --- 0.26565 0.26804 0.27701 0.27712 0.28014 Eigenvalues --- 0.28851 0.36178 0.36654 0.41546 0.43768 Eigenvalues --- 0.50467 0.50721 0.59662 0.91119 0.91630 Eigenvectors required to have negative eigenvalues: R7 D10 D7 D11 D14 1 0.60194 -0.30021 -0.26742 -0.26562 -0.24067 D33 D9 A16 D32 D13 1 0.15809 -0.15540 0.14547 0.13691 -0.13222 RFO step: Lambda0=1.892293046D-04 Lambda=-2.39055415D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10913359 RMS(Int)= 0.00300779 Iteration 2 RMS(Cart)= 0.00582141 RMS(Int)= 0.00039160 Iteration 3 RMS(Cart)= 0.00001604 RMS(Int)= 0.00039155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03521 0.00074 0.00000 -0.00475 -0.00475 2.03046 R2 2.60513 0.00772 0.00000 0.00968 0.01087 2.61599 R3 2.66655 0.00987 0.00000 0.05799 0.05818 2.72473 R4 2.04069 0.00078 0.00000 -0.00601 -0.00601 2.03468 R5 2.65827 0.01195 0.00000 0.07514 0.07530 2.73358 R6 2.06696 0.00016 0.00000 -0.00210 -0.00210 2.06486 R7 4.02856 0.00592 0.00000 -0.07691 -0.07794 3.95063 R8 2.80816 0.00090 0.00000 0.00021 0.00021 2.80837 R9 2.07789 0.00047 0.00000 -0.00240 -0.00240 2.07549 R10 2.79339 -0.00013 0.00000 0.00332 0.00332 2.79671 R11 2.28253 -0.00031 0.00000 -0.00194 -0.00194 2.28060 R12 2.61009 0.00010 0.00000 0.00119 0.00119 2.61128 R13 2.28807 -0.00034 0.00000 -0.00257 -0.00257 2.28550 R14 2.60999 -0.00060 0.00000 -0.00042 -0.00042 2.60957 R15 2.74585 -0.00008 0.00000 -0.00043 -0.00043 2.74542 R16 2.74945 -0.00001 0.00000 -0.00096 -0.00096 2.74849 R17 2.06921 -0.00001 0.00000 -0.00017 -0.00017 2.06905 R18 2.06735 -0.00001 0.00000 -0.00002 -0.00002 2.06732 R19 2.07047 -0.00003 0.00000 -0.00004 -0.00004 2.07043 R20 2.06770 0.00000 0.00000 0.00022 0.00022 2.06792 R21 2.06931 0.00002 0.00000 -0.00005 -0.00005 2.06926 R22 2.07179 -0.00021 0.00000 -0.00182 -0.00182 2.06996 A1 2.26169 0.00046 0.00000 0.01309 0.01210 2.27379 A2 2.19032 0.00076 0.00000 0.00478 0.00374 2.19406 A3 1.82844 -0.00125 0.00000 -0.02237 -0.02221 1.80624 A4 2.27122 0.00051 0.00000 0.01940 0.01848 2.28970 A5 1.82147 -0.00175 0.00000 -0.02925 -0.02905 1.79242 A6 2.18832 0.00121 0.00000 0.00605 0.00510 2.19342 A7 2.17150 0.00007 0.00000 -0.02256 -0.02377 2.14773 A8 1.29374 0.00113 0.00000 0.02055 0.02021 1.31395 A9 2.08644 -0.00039 0.00000 0.00611 0.00653 2.09298 A10 1.47159 -0.00076 0.00000 0.02355 0.02457 1.49615 A11 1.97434 0.00022 0.00000 -0.00086 -0.00144 1.97289 A12 2.29865 -0.00013 0.00000 -0.01007 -0.01031 2.28834 A13 1.28529 0.00179 0.00000 0.02396 0.02371 1.30900 A14 2.05951 -0.00040 0.00000 0.01130 0.01136 2.07087 A15 2.22453 0.00017 0.00000 -0.01987 -0.02098 2.20355 A16 2.17852 0.00001 0.00000 -0.00496 -0.00527 2.17324 A17 1.60858 -0.00130 0.00000 0.02225 0.02355 1.63212 A18 1.94807 0.00008 0.00000 -0.00916 -0.00974 1.93833 A19 2.24707 -0.00042 0.00000 0.00571 0.00571 2.25278 A20 1.91268 0.00031 0.00000 -0.00659 -0.00660 1.90609 A21 2.12329 0.00011 0.00000 0.00081 0.00081 2.12409 A22 2.19590 0.00104 0.00000 0.01253 0.01252 2.20843 A23 1.96377 -0.00140 0.00000 -0.01531 -0.01532 1.94845 A24 2.12143 0.00036 0.00000 0.00297 0.00297 2.12439 A25 2.03429 0.00018 0.00000 0.00161 0.00161 2.03590 A26 2.01874 0.00003 0.00000 0.00226 0.00226 2.02099 A27 1.79187 0.00006 0.00000 0.00083 0.00083 1.79270 A28 1.89499 -0.00001 0.00000 0.00005 0.00005 1.89505 A29 1.92808 -0.00006 0.00000 -0.00037 -0.00037 1.92771 A30 1.95538 0.00000 0.00000 0.00030 0.00030 1.95568 A31 1.95465 0.00000 0.00000 -0.00022 -0.00022 1.95443 A32 1.93337 0.00000 0.00000 -0.00050 -0.00050 1.93287 A33 1.78830 -0.00002 0.00000 0.00023 0.00023 1.78853 A34 1.92195 -0.00006 0.00000 -0.00241 -0.00241 1.91954 A35 1.89773 0.00022 0.00000 0.00529 0.00529 1.90302 A36 1.95779 -0.00001 0.00000 -0.00013 -0.00013 1.95765 A37 1.96033 -0.00003 0.00000 -0.00092 -0.00092 1.95941 A38 1.93191 -0.00008 0.00000 -0.00174 -0.00173 1.93018 D1 0.46643 0.00062 0.00000 0.13528 0.13531 0.60174 D2 -2.74433 0.00003 0.00000 0.07476 0.07444 -2.66989 D3 -2.75239 0.00024 0.00000 0.07171 0.07151 -2.68087 D4 0.32004 -0.00035 0.00000 0.01119 0.01064 0.33068 D5 2.85735 -0.00078 0.00000 -0.07710 -0.07709 2.78026 D6 0.74215 -0.00159 0.00000 -0.08188 -0.08201 0.66014 D7 -2.03124 -0.00110 0.00000 -0.01893 -0.01898 -2.05022 D8 -0.21115 -0.00041 0.00000 -0.01749 -0.01774 -0.22889 D9 -2.32635 -0.00122 0.00000 -0.02227 -0.02265 -2.34900 D10 1.18345 -0.00073 0.00000 0.04069 0.04037 1.22382 D11 1.03451 -0.00037 0.00000 0.04400 0.04315 1.07766 D12 -0.21091 -0.00026 0.00000 -0.01598 -0.01618 -0.22709 D13 -2.46821 -0.00064 0.00000 -0.01522 -0.01539 -2.48359 D14 -2.17194 -0.00094 0.00000 -0.01195 -0.01241 -2.18435 D15 2.86583 -0.00083 0.00000 -0.07193 -0.07174 2.79409 D16 0.60853 -0.00122 0.00000 -0.07117 -0.07095 0.53759 D17 0.20799 0.00008 0.00000 0.01205 0.01209 0.22008 D18 2.18144 0.00072 0.00000 0.04104 0.04089 2.22233 D19 -2.03559 -0.00022 0.00000 0.04521 0.04521 -1.99038 D20 -2.03007 0.00006 0.00000 0.05438 0.05426 -1.97581 D21 -0.05662 0.00071 0.00000 0.08338 0.08306 0.02644 D22 2.00953 -0.00024 0.00000 0.08754 0.08738 2.09691 D23 2.22688 0.00051 0.00000 0.03663 0.03663 2.26351 D24 -2.08286 0.00115 0.00000 0.06563 0.06544 -2.01742 D25 -0.01670 0.00021 0.00000 0.06979 0.06975 0.05305 D26 2.56800 0.00022 0.00000 -0.11024 -0.11028 2.45772 D27 -0.59173 0.00029 0.00000 -0.11483 -0.11488 -0.70661 D28 -0.89608 -0.00004 0.00000 -0.16768 -0.16798 -1.06406 D29 2.22737 0.00003 0.00000 -0.17227 -0.17257 2.05480 D30 0.91318 -0.00102 0.00000 -0.14005 -0.13970 0.77348 D31 -2.24656 -0.00095 0.00000 -0.14464 -0.14429 -2.39085 D32 3.13674 -0.00049 0.00000 0.00886 0.00941 -3.13704 D33 0.06408 -0.00045 0.00000 0.00591 0.00646 0.07054 D34 -1.90782 0.00072 0.00000 0.06171 0.06140 -1.84642 D35 1.30271 0.00076 0.00000 0.05877 0.05845 1.36116 D36 0.34403 0.00006 0.00000 0.06471 0.06448 0.40851 D37 -2.72863 0.00010 0.00000 0.06177 0.06153 -2.66710 D38 -3.13997 -0.00010 0.00000 0.00590 0.00589 -3.13408 D39 -0.01500 -0.00004 0.00000 0.00176 0.00177 -0.01323 D40 -3.09213 -0.00023 0.00000 -0.02495 -0.02496 -3.11709 D41 0.11505 -0.00023 0.00000 -0.02823 -0.02822 0.08683 D42 2.87925 -0.00001 0.00000 -0.00431 -0.00431 2.87494 D43 -1.33112 0.00002 0.00000 -0.00353 -0.00353 -1.33465 D44 0.79222 -0.00002 0.00000 -0.00434 -0.00434 0.78787 D45 -3.01512 0.00002 0.00000 -0.02295 -0.02294 -3.03807 D46 -0.92927 -0.00003 0.00000 -0.02408 -0.02408 -0.95334 D47 1.19020 -0.00003 0.00000 -0.02435 -0.02435 1.16585 Item Value Threshold Converged? Maximum Force 0.011950 0.000450 NO RMS Force 0.001866 0.000300 NO Maximum Displacement 0.394936 0.001800 NO RMS Displacement 0.111363 0.001200 NO Predicted change in Energy=-1.395343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898878 2.206052 0.805765 2 1 0 -1.377468 3.017988 1.321709 3 6 0 0.391462 1.715736 0.910492 4 1 0 1.053395 1.636352 1.755974 5 6 0 0.619842 1.139819 -0.396664 6 1 0 0.604695 1.727425 -1.317768 7 6 0 -1.439706 1.491179 -0.323588 8 1 0 -2.002612 2.052314 -1.081567 9 6 0 1.391630 -0.123643 -0.525436 10 6 0 -1.778964 0.051290 -0.367063 11 8 0 1.200832 -1.059826 -1.262741 12 8 0 -2.228555 -0.554237 -1.312547 13 8 0 2.460796 -0.094524 0.349489 14 8 0 -1.599226 -0.551549 0.862259 15 6 0 3.334528 -1.255237 0.349539 16 1 0 4.219714 -0.890503 0.880770 17 1 0 2.836718 -2.066195 0.889283 18 1 0 3.568296 -1.558442 -0.677017 19 6 0 -1.876956 -1.978281 0.914158 20 1 0 -1.775568 -2.200194 1.980909 21 1 0 -2.888821 -2.176178 0.545371 22 1 0 -1.135178 -2.508933 0.307506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074471 0.000000 3 C 1.384325 2.234743 0.000000 4 H 2.244732 2.829594 1.076706 0.000000 5 C 2.211154 3.235673 1.446546 2.251303 0.000000 6 H 2.645602 3.544201 2.238470 3.107654 1.092677 7 C 1.441866 2.245445 2.219585 3.249801 2.090582 8 H 2.191777 2.664408 3.132599 4.190924 2.859896 9 C 3.527889 4.577084 2.538807 2.901175 1.486127 10 C 2.606353 3.437215 3.018821 3.878397 2.634396 11 O 4.399256 5.473169 3.616872 4.050154 2.434353 12 O 3.724846 4.519341 4.118151 4.998569 3.438318 13 O 4.097346 5.036390 2.806049 2.637216 2.338687 14 O 2.845706 3.605810 3.017574 3.552750 3.061026 15 C 5.487293 6.434942 4.219358 3.942450 3.696300 16 H 5.982830 6.840992 4.631293 4.144461 4.325866 17 H 5.675715 6.617800 4.503635 4.200029 4.104476 18 H 6.027080 7.028456 4.830393 4.738236 4.006568 19 C 4.298491 5.037687 4.334916 4.728761 4.204141 20 H 4.643764 5.274699 4.601774 4.772076 4.748319 21 H 4.819918 5.465002 5.102996 5.616227 4.918738 22 H 4.747123 5.624426 4.532334 4.906250 4.109664 6 7 8 9 10 6 H 0.000000 7 C 2.285559 0.000000 8 H 2.638066 1.098302 0.000000 9 C 2.161830 3.265708 4.070006 0.000000 10 C 3.065143 1.479955 2.136500 3.179363 0.000000 11 O 2.850820 3.789733 4.469932 1.206839 3.303938 12 O 3.637762 2.405004 2.626501 3.729704 1.209436 13 O 3.089394 4.263966 5.155468 1.381832 4.302357 14 O 3.847533 2.367365 3.274337 3.324759 1.380924 15 C 4.373577 5.548802 6.439955 2.412663 5.326193 16 H 4.975487 6.257149 7.157393 3.250161 6.199048 17 H 4.923876 5.693309 6.653231 2.804143 5.231316 18 H 4.471064 5.874111 6.651032 2.611417 5.592897 19 C 4.987218 3.709495 4.499378 4.024397 2.402142 20 H 5.654477 4.364601 5.245391 4.541472 3.253023 21 H 5.560041 4.037886 4.616539 4.866393 2.650647 22 H 4.859568 4.061023 4.846332 3.573256 2.724746 11 12 13 14 15 11 O 0.000000 12 O 3.466814 0.000000 13 O 2.262433 4.996370 0.000000 14 O 3.551661 2.264032 4.117716 0.000000 15 C 2.681472 5.848233 1.452812 5.009989 0.000000 16 H 3.706340 6.819376 2.002407 5.828833 1.094893 17 H 2.884460 5.726348 2.078504 4.687481 1.093980 18 H 2.489292 5.917415 2.103170 5.485115 1.095626 19 C 3.880108 2.666409 4.762719 1.454438 5.291612 20 H 4.547600 3.709612 5.004214 2.000126 5.446779 21 H 4.608771 2.553136 5.743697 2.098306 6.294169 22 H 3.165838 2.764214 4.331531 2.086730 4.642392 16 17 18 19 20 16 H 0.000000 17 H 1.815214 0.000000 18 H 1.815816 1.801753 0.000000 19 C 6.193042 4.714560 5.688486 0.000000 20 H 6.234501 4.741601 6.002774 1.094295 0.000000 21 H 7.231647 5.736913 6.600771 1.095005 1.816777 22 H 5.623417 4.038619 4.898509 1.095378 1.818157 21 22 21 H 0.000000 22 H 1.800713 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.206085 2.137701 -0.589597 2 1 0 1.793452 2.918920 -1.035898 3 6 0 -0.141404 1.847162 -0.716929 4 1 0 -0.811344 1.942801 -1.554384 5 6 0 -0.444228 1.188082 0.534633 6 1 0 -0.341676 1.677633 1.506109 7 6 0 1.644060 1.249653 0.458510 8 1 0 2.284327 1.651036 1.255516 9 6 0 -1.387763 0.040153 0.558550 10 6 0 1.774700 -0.221333 0.361565 11 8 0 -1.329401 -0.979248 1.201882 12 8 0 2.137212 -0.971286 1.238429 13 8 0 -2.445420 0.303154 -0.290950 14 8 0 1.505808 -0.673374 -0.915270 15 6 0 -3.475733 -0.716884 -0.383903 16 1 0 -4.302026 -0.181805 -0.863192 17 1 0 -3.100863 -1.535295 -1.005569 18 1 0 -3.746147 -1.079876 0.613849 19 6 0 1.577035 -2.113643 -1.104850 20 1 0 1.440676 -2.216832 -2.185702 21 1 0 2.551838 -2.486861 -0.773937 22 1 0 0.769655 -2.589029 -0.537401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3094931 0.7244077 0.5922824 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.9226314710 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 -0.009259 0.012766 -0.016284 Ang= -2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148496417434 A.U. after 16 cycles NFock= 15 Conv=0.20D-08 -V/T= 0.9962 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 0.004934971 -0.006520290 -0.005156585 2 1 -0.000559853 -0.001376061 0.000983382 3 6 -0.005610286 -0.002011316 -0.011848834 4 1 0.000405165 0.001555665 -0.000995974 5 6 -0.011016748 0.004903509 0.010924870 6 1 0.001666170 0.001736408 0.000747899 7 6 0.011176686 0.001223399 0.003922161 8 1 0.001924745 0.000290143 -0.000456638 9 6 -0.001469535 -0.000024897 0.000425912 10 6 -0.000947705 0.000200356 0.002428738 11 8 -0.000029398 -0.000326165 -0.000201174 12 8 -0.000069718 0.000101372 -0.000377369 13 8 -0.000343360 0.000674773 -0.000125717 14 8 -0.000061193 -0.000307934 -0.000150662 15 6 -0.000149179 -0.000135592 -0.000159963 16 1 -0.000014952 0.000063517 0.000022654 17 1 -0.000009470 0.000003298 0.000023034 18 1 0.000028901 -0.000020189 -0.000010377 19 6 0.000037820 -0.000038458 0.000106099 20 1 -0.000004189 0.000002189 -0.000016257 21 1 0.000003652 0.000023035 0.000025691 22 1 0.000107478 -0.000016763 -0.000110887 ------------------------------------------------------------------- Cartesian Forces: Max 0.011848834 RMS 0.003264463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011728116 RMS 0.001901358 Search for a saddle point. Step number 9 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04821 0.00023 0.00039 0.00068 0.00233 Eigenvalues --- 0.00713 0.01047 0.01254 0.01479 0.01572 Eigenvalues --- 0.01768 0.02509 0.02896 0.03575 0.03665 Eigenvalues --- 0.04073 0.04196 0.04405 0.04852 0.06003 Eigenvalues --- 0.06013 0.06032 0.06047 0.06248 0.07938 Eigenvalues --- 0.08155 0.11302 0.11397 0.11964 0.12948 Eigenvalues --- 0.13526 0.14258 0.14280 0.14841 0.14883 Eigenvalues --- 0.16949 0.18034 0.18150 0.21633 0.21870 Eigenvalues --- 0.25060 0.25863 0.25899 0.26283 0.26322 Eigenvalues --- 0.26568 0.26817 0.27701 0.27713 0.28015 Eigenvalues --- 0.29316 0.36178 0.36657 0.41557 0.43799 Eigenvalues --- 0.50471 0.50723 0.59997 0.91119 0.91630 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.62728 0.28951 0.26099 0.22984 0.21230 D29 A16 D33 D28 D9 1 -0.15305 -0.13617 -0.13326 -0.13246 0.13107 RFO step: Lambda0=1.094469350D-03 Lambda=-1.21181163D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04892163 RMS(Int)= 0.00062142 Iteration 2 RMS(Cart)= 0.00111623 RMS(Int)= 0.00021202 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00021202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03046 -0.00032 0.00000 0.00352 0.00352 2.03398 R2 2.61599 -0.00775 0.00000 -0.00141 -0.00109 2.61491 R3 2.72473 -0.00760 0.00000 -0.03735 -0.03720 2.68753 R4 2.03468 -0.00065 0.00000 0.00484 0.00484 2.03952 R5 2.73358 -0.01173 0.00000 -0.06013 -0.05996 2.67362 R6 2.06486 0.00028 0.00000 0.00554 0.00554 2.07040 R7 3.95063 -0.01026 0.00000 0.05593 0.05551 4.00614 R8 2.80837 -0.00123 0.00000 -0.00098 -0.00098 2.80740 R9 2.07549 -0.00052 0.00000 -0.00038 -0.00038 2.07511 R10 2.79671 0.00019 0.00000 0.00042 0.00042 2.79713 R11 2.28060 0.00038 0.00000 0.00038 0.00038 2.28098 R12 2.61128 -0.00052 0.00000 -0.00084 -0.00084 2.61045 R13 2.28550 0.00027 0.00000 0.00109 0.00109 2.28659 R14 2.60957 0.00003 0.00000 0.00003 0.00003 2.60960 R15 2.74542 -0.00002 0.00000 0.00016 0.00016 2.74558 R16 2.74849 0.00000 0.00000 0.00052 0.00052 2.74901 R17 2.06905 0.00002 0.00000 0.00019 0.00019 2.06924 R18 2.06732 0.00001 0.00000 -0.00007 -0.00007 2.06725 R19 2.07043 0.00002 0.00000 0.00002 0.00002 2.07046 R20 2.06792 -0.00002 0.00000 -0.00030 -0.00030 2.06762 R21 2.06926 -0.00002 0.00000 0.00001 0.00001 2.06927 R22 2.06996 0.00014 0.00000 0.00098 0.00098 2.07095 A1 2.27379 -0.00003 0.00000 -0.00938 -0.00957 2.26421 A2 2.19406 0.00007 0.00000 0.00232 0.00229 2.19635 A3 1.80624 -0.00006 0.00000 0.00942 0.00951 1.81575 A4 2.28970 -0.00049 0.00000 -0.01825 -0.01848 2.27121 A5 1.79242 0.00099 0.00000 0.01691 0.01697 1.80939 A6 2.19342 -0.00049 0.00000 0.00417 0.00410 2.19752 A7 2.14773 -0.00058 0.00000 -0.00471 -0.00548 2.14225 A8 1.31395 0.00026 0.00000 -0.01359 -0.01385 1.30010 A9 2.09298 0.00008 0.00000 0.00946 0.00962 2.10259 A10 1.49615 0.00035 0.00000 -0.03300 -0.03298 1.46318 A11 1.97289 0.00046 0.00000 0.00642 0.00654 1.97944 A12 2.28834 -0.00091 0.00000 0.01920 0.01940 2.30774 A13 1.30900 -0.00102 0.00000 -0.01957 -0.01969 1.28932 A14 2.07087 0.00031 0.00000 0.00689 0.00710 2.07797 A15 2.20355 -0.00055 0.00000 -0.00156 -0.00258 2.20096 A16 2.17324 -0.00036 0.00000 0.02185 0.02200 2.19525 A17 1.63212 0.00084 0.00000 -0.03480 -0.03476 1.59736 A18 1.93833 0.00035 0.00000 0.00886 0.00892 1.94725 A19 2.25278 0.00046 0.00000 -0.00091 -0.00091 2.25187 A20 1.90609 -0.00081 0.00000 -0.00054 -0.00055 1.90554 A21 2.12409 0.00034 0.00000 0.00151 0.00151 2.12561 A22 2.20843 -0.00070 0.00000 -0.00564 -0.00565 2.20278 A23 1.94845 0.00077 0.00000 0.00654 0.00654 1.95499 A24 2.12439 -0.00005 0.00000 -0.00108 -0.00108 2.12331 A25 2.03590 -0.00039 0.00000 -0.00069 -0.00069 2.03521 A26 2.02099 0.00004 0.00000 -0.00138 -0.00138 2.01961 A27 1.79270 -0.00012 0.00000 -0.00045 -0.00045 1.79226 A28 1.89505 -0.00001 0.00000 -0.00015 -0.00015 1.89490 A29 1.92771 0.00007 0.00000 0.00031 0.00031 1.92802 A30 1.95568 0.00002 0.00000 -0.00018 -0.00018 1.95550 A31 1.95443 0.00002 0.00000 -0.00018 -0.00018 1.95425 A32 1.93287 0.00002 0.00000 0.00058 0.00058 1.93345 A33 1.78853 0.00002 0.00000 -0.00011 -0.00011 1.78842 A34 1.91954 -0.00002 0.00000 0.00005 0.00005 1.91960 A35 1.90302 -0.00009 0.00000 -0.00163 -0.00163 1.90139 A36 1.95765 0.00000 0.00000 0.00007 0.00007 1.95773 A37 1.95941 0.00004 0.00000 0.00093 0.00093 1.96034 A38 1.93018 0.00004 0.00000 0.00055 0.00055 1.93072 D1 0.60174 -0.00014 0.00000 -0.01879 -0.01833 0.58341 D2 -2.66989 -0.00011 0.00000 0.00627 0.00669 -2.66320 D3 -2.68087 -0.00029 0.00000 -0.00001 0.00055 -2.68033 D4 0.33068 -0.00026 0.00000 0.02505 0.02557 0.35625 D5 2.78026 0.00041 0.00000 0.00743 0.00783 2.78809 D6 0.66014 0.00131 0.00000 -0.00828 -0.00804 0.65210 D7 -2.05022 0.00091 0.00000 -0.05199 -0.05169 -2.10191 D8 -0.22889 0.00056 0.00000 -0.00891 -0.00877 -0.23766 D9 -2.34900 0.00146 0.00000 -0.02462 -0.02464 -2.37364 D10 1.22382 0.00106 0.00000 -0.06834 -0.06829 1.15553 D11 1.07766 0.00113 0.00000 -0.06083 -0.06087 1.01678 D12 -0.22709 0.00023 0.00000 -0.01072 -0.01071 -0.23780 D13 -2.48359 0.00114 0.00000 -0.02708 -0.02721 -2.51080 D14 -2.18435 0.00115 0.00000 -0.03994 -0.03957 -2.22392 D15 2.79409 0.00025 0.00000 0.01016 0.01059 2.80468 D16 0.53759 0.00116 0.00000 -0.00619 -0.00590 0.53168 D17 0.22008 -0.00025 0.00000 0.01365 0.01387 0.23396 D18 2.22233 -0.00054 0.00000 0.01008 0.01018 2.23251 D19 -1.99038 0.00044 0.00000 0.00283 0.00258 -1.98781 D20 -1.97581 0.00057 0.00000 0.00239 0.00228 -1.97354 D21 0.02644 0.00029 0.00000 -0.00117 -0.00142 0.02502 D22 2.09691 0.00126 0.00000 -0.00842 -0.00902 2.08789 D23 2.26351 -0.00006 0.00000 0.01769 0.01788 2.28139 D24 -2.01742 -0.00035 0.00000 0.01413 0.01419 -2.00323 D25 0.05305 0.00063 0.00000 0.00688 0.00658 0.05963 D26 2.45772 -0.00001 0.00000 -0.01180 -0.01177 2.44595 D27 -0.70661 -0.00007 0.00000 -0.00861 -0.00858 -0.71519 D28 -1.06406 -0.00023 0.00000 0.01611 0.01610 -1.04796 D29 2.05480 -0.00029 0.00000 0.01930 0.01929 2.07409 D30 0.77348 0.00014 0.00000 -0.01350 -0.01353 0.75995 D31 -2.39085 0.00008 0.00000 -0.01031 -0.01034 -2.40119 D32 -3.13704 0.00036 0.00000 -0.00179 -0.00171 -3.13875 D33 0.07054 0.00010 0.00000 0.00130 0.00138 0.07191 D34 -1.84642 -0.00020 0.00000 -0.05194 -0.05208 -1.89849 D35 1.36116 -0.00047 0.00000 -0.04885 -0.04899 1.31217 D36 0.40851 -0.00002 0.00000 -0.04255 -0.04249 0.36602 D37 -2.66710 -0.00028 0.00000 -0.03946 -0.03940 -2.70650 D38 -3.13408 -0.00003 0.00000 -0.00932 -0.00932 3.13979 D39 -0.01323 -0.00008 0.00000 -0.00644 -0.00644 -0.01967 D40 -3.11709 0.00029 0.00000 0.01486 0.01486 -3.10223 D41 0.08683 0.00008 0.00000 0.01800 0.01800 0.10483 D42 2.87494 0.00001 0.00000 0.00061 0.00061 2.87555 D43 -1.33465 -0.00003 0.00000 0.00011 0.00011 -1.33454 D44 0.78787 0.00002 0.00000 0.00092 0.00092 0.78880 D45 -3.03807 -0.00003 0.00000 -0.00167 -0.00167 -3.03974 D46 -0.95334 -0.00002 0.00000 -0.00162 -0.00163 -0.95497 D47 1.16585 -0.00004 0.00000 -0.00196 -0.00196 1.16389 Item Value Threshold Converged? Maximum Force 0.011728 0.000450 NO RMS Force 0.001901 0.000300 NO Maximum Displacement 0.234646 0.001800 NO RMS Displacement 0.049177 0.001200 NO Predicted change in Energy=-5.775600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903611 2.225808 0.778505 2 1 0 -1.350070 3.056494 1.297282 3 6 0 0.369437 1.694902 0.889188 4 1 0 1.018753 1.617818 1.747827 5 6 0 0.605125 1.123255 -0.383360 6 1 0 0.568834 1.705775 -1.310568 7 6 0 -1.475472 1.524715 -0.318779 8 1 0 -2.044753 2.085699 -1.071803 9 6 0 1.374440 -0.141283 -0.510376 10 6 0 -1.795536 0.080128 -0.359479 11 8 0 1.178066 -1.079984 -1.243333 12 8 0 -2.279486 -0.518774 -1.292882 13 8 0 2.444865 -0.110876 0.362263 14 8 0 -1.557508 -0.537112 0.852692 15 6 0 3.309887 -1.278162 0.371993 16 1 0 4.198424 -0.914689 0.898678 17 1 0 2.806868 -2.079973 0.920430 18 1 0 3.540346 -1.592770 -0.651889 19 6 0 -1.797085 -1.971515 0.888414 20 1 0 -1.651399 -2.209080 1.946466 21 1 0 -2.816348 -2.189180 0.552594 22 1 0 -1.063801 -2.470781 0.244968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076334 0.000000 3 C 1.383749 2.230958 0.000000 4 H 2.237123 2.807864 1.079266 0.000000 5 C 2.200417 3.222538 1.414816 2.226575 0.000000 6 H 2.608210 3.508208 2.208801 3.092563 1.095610 7 C 1.422178 2.230185 2.211749 3.240477 2.119958 8 H 2.178411 2.652846 3.134727 4.189785 2.902086 9 C 3.529001 4.573440 2.518012 2.884515 1.485610 10 C 2.587370 3.435412 2.975528 3.837376 2.617605 11 O 4.398804 5.473267 3.591869 4.031198 2.433533 12 O 3.703568 4.511686 4.083942 4.968835 3.441580 13 O 4.104344 5.030708 2.801051 2.634761 2.337452 14 O 2.840213 3.626940 2.948955 3.475933 2.993597 15 C 5.495145 6.431220 4.213413 3.940674 3.695010 16 H 5.992322 6.834835 4.633703 4.152704 4.325348 17 H 5.685732 6.618568 4.493521 4.189940 4.099782 18 H 6.031278 7.023610 4.820620 4.735498 4.008045 19 C 4.292773 5.064373 4.258689 4.642289 4.118935 20 H 4.646671 5.313992 4.521359 4.670580 4.650209 21 H 4.816817 5.497420 5.034741 5.534421 4.853320 22 H 4.729511 5.633834 4.452203 4.828277 4.012133 6 7 8 9 10 6 H 0.000000 7 C 2.279390 0.000000 8 H 2.651828 1.098102 0.000000 9 C 2.168162 3.306698 4.118923 0.000000 10 C 3.022837 1.480179 2.142856 3.181279 0.000000 11 O 2.852391 3.831517 4.520789 1.207042 3.312003 12 O 3.614120 2.402325 2.624359 3.755794 1.210014 13 O 3.101303 4.302095 5.199823 1.381389 4.305624 14 O 3.772475 2.372805 3.289411 3.257446 1.380942 15 C 4.387284 5.588644 6.486314 2.411851 5.333417 16 H 4.992146 6.294918 7.201554 3.249381 6.204851 17 H 4.931332 5.733049 6.697764 2.803137 5.242740 18 H 4.488222 5.915075 6.700806 2.611129 5.599618 19 C 4.894442 3.712732 4.512735 3.919813 2.401349 20 H 5.555519 4.370756 5.264010 4.412205 3.252481 21 H 5.486484 4.043545 4.637739 4.783983 2.650226 22 H 4.746453 4.056017 4.843311 3.455738 2.721751 11 12 13 14 15 11 O 0.000000 12 O 3.503153 0.000000 13 O 2.263160 5.022488 0.000000 14 O 3.488753 2.263864 4.054773 0.000000 15 C 2.682017 5.881290 1.452898 4.946894 0.000000 16 H 3.706494 6.850037 2.002205 5.768486 1.094992 17 H 2.887013 5.762560 2.078446 4.629556 1.093943 18 H 2.488599 5.952713 2.103472 5.419068 1.095639 19 C 3.767054 2.664811 4.661862 1.454712 5.179632 20 H 4.410844 3.707425 4.867395 2.000159 5.287714 21 H 4.517855 2.546421 5.660030 2.098587 6.196235 22 H 3.029080 2.766442 4.230089 2.086182 4.535154 16 17 18 19 20 16 H 0.000000 17 H 1.815155 0.000000 18 H 1.815797 1.802094 0.000000 19 C 6.087949 4.605342 5.568137 0.000000 20 H 6.082247 4.576632 5.838278 1.094137 0.000000 21 H 7.138006 5.636293 6.497234 1.095012 1.816695 22 H 5.526281 3.948552 4.772151 1.095899 1.819025 21 22 21 H 0.000000 22 H 1.801487 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.266047 2.112157 -0.582202 2 1 0 1.842807 2.897415 -1.039598 3 6 0 -0.081937 1.822097 -0.698676 4 1 0 -0.748355 1.938274 -1.539632 5 6 0 -0.393776 1.184664 0.525310 6 1 0 -0.241159 1.663836 1.498687 7 6 0 1.723674 1.224261 0.430126 8 1 0 2.394409 1.606195 1.211196 9 6 0 -1.370639 0.066083 0.564671 10 6 0 1.786265 -0.251396 0.332933 11 8 0 -1.330099 -0.956136 1.205276 12 8 0 2.172640 -1.008720 1.193925 13 8 0 -2.432984 0.361826 -0.267311 14 8 0 1.424419 -0.703352 -0.920783 15 6 0 -3.489205 -0.632186 -0.352457 16 1 0 -4.308608 -0.073317 -0.816410 17 1 0 -3.143300 -1.454738 -0.985283 18 1 0 -3.754831 -0.995485 0.646483 19 6 0 1.408341 -2.148030 -1.090596 20 1 0 1.206388 -2.257922 -2.160304 21 1 0 2.378929 -2.568895 -0.807963 22 1 0 0.609298 -2.570206 -0.470684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3262500 0.7321399 0.5957621 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0324381074 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.000501 -0.007667 0.014412 Ang= 1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148612635698 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9963 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 -0.005930566 0.001565716 -0.001752108 2 1 0.000089082 0.000154684 -0.000242967 3 6 0.005122496 -0.000643426 0.003950264 4 1 -0.000134327 -0.000395481 0.000121099 5 6 0.004629113 -0.001130303 -0.002713184 6 1 -0.000067436 -0.001120542 -0.000400666 7 6 -0.003258499 0.001627625 0.001955012 8 1 -0.000296950 -0.000311336 0.000188480 9 6 0.000424268 0.000492777 -0.000407100 10 6 -0.000285366 0.000077272 -0.001118222 11 8 -0.000120870 -0.000120127 0.000169971 12 8 -0.000009186 0.000021077 0.000092517 13 8 0.000060542 -0.000058402 -0.000122942 14 8 -0.000234220 -0.000183718 0.000252622 15 6 0.000040128 0.000038096 0.000073042 16 1 0.000004220 -0.000026315 -0.000006212 17 1 0.000016992 -0.000000887 -0.000005636 18 1 -0.000011214 0.000006725 0.000006237 19 6 -0.000086086 -0.000004290 0.000007142 20 1 0.000007981 0.000002257 -0.000002122 21 1 0.000001809 -0.000007521 0.000004383 22 1 0.000038091 0.000016120 -0.000049609 ------------------------------------------------------------------- Cartesian Forces: Max 0.005930566 RMS 0.001426051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005471161 RMS 0.000818878 Search for a saddle point. Step number 10 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07437 -0.00072 0.00023 0.00041 0.00311 Eigenvalues --- 0.00818 0.01097 0.01270 0.01482 0.01583 Eigenvalues --- 0.01776 0.02498 0.02997 0.03576 0.03663 Eigenvalues --- 0.04073 0.04222 0.04390 0.04811 0.06008 Eigenvalues --- 0.06013 0.06037 0.06048 0.06894 0.08006 Eigenvalues --- 0.08298 0.11302 0.11397 0.11971 0.12947 Eigenvalues --- 0.13524 0.14258 0.14280 0.14841 0.14883 Eigenvalues --- 0.16952 0.18081 0.18266 0.21633 0.21871 Eigenvalues --- 0.25373 0.25863 0.25899 0.26283 0.26322 Eigenvalues --- 0.26565 0.26829 0.27701 0.27712 0.28022 Eigenvalues --- 0.29398 0.36178 0.36657 0.41555 0.43808 Eigenvalues --- 0.50471 0.50724 0.60327 0.91119 0.91630 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64712 0.28206 0.26917 0.22591 0.21427 D34 A12 D9 A8 D13 1 0.14725 -0.13425 0.13400 0.13116 0.12833 RFO step: Lambda0=1.931629283D-04 Lambda=-9.86028823D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12795460 RMS(Int)= 0.02517580 Iteration 2 RMS(Cart)= 0.05655670 RMS(Int)= 0.00168085 Iteration 3 RMS(Cart)= 0.00270695 RMS(Int)= 0.00004553 Iteration 4 RMS(Cart)= 0.00000389 RMS(Int)= 0.00004549 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03398 -0.00003 0.00000 0.00204 0.00204 2.03602 R2 2.61491 0.00547 0.00000 0.01058 0.01058 2.62549 R3 2.68753 -0.00089 0.00000 -0.03906 -0.03904 2.64849 R4 2.03952 0.00004 0.00000 -0.00252 -0.00252 2.03700 R5 2.67362 0.00290 0.00000 -0.00655 -0.00658 2.66703 R6 2.07040 -0.00025 0.00000 0.00033 0.00033 2.07074 R7 4.00614 0.00498 0.00000 0.00385 0.00385 4.00999 R8 2.80740 -0.00004 0.00000 0.00036 0.00036 2.80776 R9 2.07511 -0.00013 0.00000 0.00073 0.00073 2.07584 R10 2.79713 0.00022 0.00000 0.00275 0.00275 2.79988 R11 2.28098 0.00001 0.00000 -0.00237 -0.00237 2.27861 R12 2.61045 0.00005 0.00000 0.00156 0.00156 2.61200 R13 2.28659 -0.00008 0.00000 -0.00026 -0.00026 2.28633 R14 2.60960 0.00022 0.00000 0.00006 0.00006 2.60966 R15 2.74558 0.00002 0.00000 0.00001 0.00001 2.74558 R16 2.74901 0.00000 0.00000 0.00086 0.00086 2.74987 R17 2.06924 -0.00001 0.00000 0.00013 0.00013 2.06937 R18 2.06725 -0.00001 0.00000 -0.00002 -0.00002 2.06723 R19 2.07046 -0.00001 0.00000 -0.00004 -0.00004 2.07041 R20 2.06762 0.00000 0.00000 -0.00061 -0.00061 2.06701 R21 2.06927 0.00000 0.00000 -0.00092 -0.00092 2.06835 R22 2.07095 0.00005 0.00000 0.00174 0.00174 2.07269 A1 2.26421 -0.00025 0.00000 -0.01561 -0.01568 2.24853 A2 2.19635 -0.00031 0.00000 0.00456 0.00444 2.20080 A3 1.81575 0.00056 0.00000 0.00884 0.00886 1.82461 A4 2.27121 0.00051 0.00000 0.00150 0.00144 2.27265 A5 1.80939 -0.00096 0.00000 -0.00768 -0.00767 1.80172 A6 2.19752 0.00045 0.00000 0.00471 0.00465 2.20217 A7 2.14225 0.00048 0.00000 -0.00171 -0.00172 2.14052 A8 1.30010 -0.00022 0.00000 -0.00359 -0.00357 1.29652 A9 2.10259 -0.00001 0.00000 0.00529 0.00527 2.10786 A10 1.46318 0.00001 0.00000 0.01090 0.01090 1.47408 A11 1.97944 -0.00048 0.00000 -0.00717 -0.00719 1.97225 A12 2.30774 0.00056 0.00000 0.00159 0.00159 2.30932 A13 1.28932 0.00058 0.00000 0.00092 0.00084 1.29016 A14 2.07797 -0.00031 0.00000 0.01181 0.01185 2.08981 A15 2.20096 0.00082 0.00000 0.01469 0.01456 2.21552 A16 2.19525 -0.00014 0.00000 -0.02937 -0.02933 2.16592 A17 1.59736 0.00018 0.00000 0.02489 0.02478 1.62214 A18 1.94725 -0.00060 0.00000 -0.02317 -0.02315 1.92410 A19 2.25187 0.00002 0.00000 0.01598 0.01598 2.26785 A20 1.90554 0.00002 0.00000 -0.01753 -0.01753 1.88801 A21 2.12561 -0.00004 0.00000 0.00150 0.00150 2.12711 A22 2.20278 -0.00014 0.00000 -0.00469 -0.00469 2.19809 A23 1.95499 0.00035 0.00000 0.00257 0.00257 1.95757 A24 2.12331 -0.00022 0.00000 0.00194 0.00194 2.12525 A25 2.03521 0.00017 0.00000 0.00273 0.00273 2.03794 A26 2.01961 -0.00016 0.00000 -0.00300 -0.00300 2.01661 A27 1.79226 0.00004 0.00000 0.00056 0.00056 1.79281 A28 1.89490 0.00002 0.00000 -0.00049 -0.00049 1.89441 A29 1.92802 -0.00003 0.00000 0.00048 0.00048 1.92850 A30 1.95550 -0.00002 0.00000 -0.00016 -0.00016 1.95534 A31 1.95425 -0.00001 0.00000 -0.00071 -0.00071 1.95354 A32 1.93345 -0.00001 0.00000 0.00034 0.00034 1.93380 A33 1.78842 0.00001 0.00000 -0.00003 -0.00003 1.78839 A34 1.91960 0.00003 0.00000 -0.00385 -0.00385 1.91574 A35 1.90139 -0.00007 0.00000 0.00148 0.00148 1.90287 A36 1.95773 0.00001 0.00000 0.00136 0.00135 1.95908 A37 1.96034 0.00002 0.00000 -0.00017 -0.00017 1.96017 A38 1.93072 0.00001 0.00000 0.00100 0.00100 1.93172 D1 0.58341 0.00023 0.00000 0.03922 0.03911 0.62252 D2 -2.66320 0.00018 0.00000 0.02420 0.02410 -2.63910 D3 -2.68033 0.00025 0.00000 0.02047 0.02055 -2.65978 D4 0.35625 0.00020 0.00000 0.00545 0.00554 0.36179 D5 2.78809 -0.00008 0.00000 -0.02278 -0.02292 2.76517 D6 0.65210 -0.00020 0.00000 0.01027 0.01026 0.66237 D7 -2.10191 0.00026 0.00000 0.00429 0.00422 -2.09769 D8 -0.23766 -0.00011 0.00000 -0.00311 -0.00315 -0.24081 D9 -2.37364 -0.00022 0.00000 0.02994 0.03003 -2.34361 D10 1.15553 0.00023 0.00000 0.02396 0.02399 1.17951 D11 1.01678 -0.00013 0.00000 0.01268 0.01269 1.02947 D12 -0.23780 0.00027 0.00000 0.00050 0.00051 -0.23729 D13 -2.51080 -0.00027 0.00000 -0.00014 -0.00014 -2.51093 D14 -2.22392 -0.00017 0.00000 -0.00171 -0.00172 -2.22564 D15 2.80468 0.00023 0.00000 -0.01389 -0.01390 2.79078 D16 0.53168 -0.00031 0.00000 -0.01453 -0.01454 0.51714 D17 0.23396 0.00033 0.00000 0.00432 0.00437 0.23833 D18 2.23251 0.00032 0.00000 0.01917 0.01917 2.25169 D19 -1.98781 -0.00037 0.00000 -0.00250 -0.00256 -1.99037 D20 -1.97354 -0.00027 0.00000 0.00960 0.00967 -1.96387 D21 0.02502 -0.00028 0.00000 0.02446 0.02447 0.04949 D22 2.08789 -0.00097 0.00000 0.00279 0.00273 2.09062 D23 2.28139 0.00021 0.00000 0.00860 0.00865 2.29004 D24 -2.00323 0.00020 0.00000 0.02345 0.02345 -1.97979 D25 0.05963 -0.00049 0.00000 0.00178 0.00171 0.06134 D26 2.44595 -0.00014 0.00000 -0.29345 -0.29345 2.15250 D27 -0.71519 -0.00009 0.00000 -0.29600 -0.29601 -1.01120 D28 -1.04796 -0.00008 0.00000 -0.30431 -0.30430 -1.35225 D29 2.07409 -0.00002 0.00000 -0.30686 -0.30685 1.76724 D30 0.75995 -0.00019 0.00000 -0.29429 -0.29430 0.46565 D31 -2.40119 -0.00013 0.00000 -0.29684 -0.29686 -2.69805 D32 -3.13875 -0.00036 0.00000 0.01358 0.01345 -3.12530 D33 0.07191 -0.00018 0.00000 0.01640 0.01627 0.08818 D34 -1.89849 0.00032 0.00000 0.03045 0.03055 -1.86795 D35 1.31217 0.00050 0.00000 0.03326 0.03336 1.34553 D36 0.36602 0.00004 0.00000 0.00204 0.00208 0.36810 D37 -2.70650 0.00022 0.00000 0.00486 0.00489 -2.70161 D38 3.13979 -0.00003 0.00000 -0.00003 -0.00005 3.13974 D39 -0.01967 0.00002 0.00000 -0.00215 -0.00214 -0.02181 D40 -3.10223 -0.00009 0.00000 0.02590 0.02589 -3.07634 D41 0.10483 0.00008 0.00000 0.02887 0.02887 0.13370 D42 2.87555 -0.00001 0.00000 -0.01395 -0.01395 2.86160 D43 -1.33454 0.00000 0.00000 -0.01406 -0.01406 -1.34860 D44 0.78880 -0.00001 0.00000 -0.01365 -0.01365 0.77515 D45 -3.03974 -0.00003 0.00000 -0.07429 -0.07429 -3.11404 D46 -0.95497 0.00000 0.00000 -0.07451 -0.07451 -1.02948 D47 1.16389 -0.00002 0.00000 -0.07474 -0.07474 1.08915 Item Value Threshold Converged? Maximum Force 0.005471 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.686503 0.001800 NO RMS Displacement 0.178936 0.001200 NO Predicted change in Energy=-5.632577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918509 2.199490 0.778462 2 1 0 -1.360411 3.055366 1.261183 3 6 0 0.342569 1.647692 0.966861 4 1 0 0.934748 1.554616 1.862742 5 6 0 0.632667 1.069156 -0.287331 6 1 0 0.665688 1.652911 -1.214093 7 6 0 -1.442305 1.511825 -0.324720 8 1 0 -1.938337 2.070756 -1.129845 9 6 0 1.384539 -0.209065 -0.379204 10 6 0 -1.824176 0.081436 -0.383007 11 8 0 1.080182 -1.249993 -0.906233 12 8 0 -2.260579 -0.498187 -1.351195 13 8 0 2.603430 -0.038466 0.249854 14 8 0 -1.713975 -0.537647 0.846495 15 6 0 3.494805 -1.185595 0.271456 16 1 0 4.458395 -0.737273 0.535396 17 1 0 3.143996 -1.884378 1.036521 18 1 0 3.523477 -1.667683 -0.711978 19 6 0 -1.990005 -1.966359 0.856600 20 1 0 -1.872000 -2.222191 1.913508 21 1 0 -3.007481 -2.149285 0.497064 22 1 0 -1.256742 -2.476713 0.220297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077414 0.000000 3 C 1.389350 2.228971 0.000000 4 H 2.241894 2.807468 1.077934 0.000000 5 C 2.195384 3.211741 1.411332 2.224802 0.000000 6 H 2.603594 3.492699 2.204766 3.090141 1.095786 7 C 1.401519 2.214569 2.207356 3.230666 2.121995 8 H 2.167546 2.649617 3.126930 4.180502 2.884977 9 C 3.527798 4.569697 2.518956 2.887769 1.485801 10 C 2.579805 3.429679 2.995011 3.850366 2.649684 11 O 4.328036 5.402805 3.528333 3.943883 2.441672 12 O 3.689723 4.501396 4.093234 4.975291 3.458214 13 O 4.206177 5.128997 2.910106 2.814928 2.323640 14 O 2.851195 3.634104 3.003260 3.525062 3.061716 15 C 5.585086 6.522149 4.295077 4.073677 3.686188 16 H 6.131455 6.983507 4.776425 4.408025 4.310019 17 H 5.766153 6.688888 4.508698 4.170144 4.096673 18 H 6.075168 7.074808 4.891665 4.869694 4.003423 19 C 4.302151 5.077184 4.302839 4.686552 4.171491 20 H 4.663554 5.342271 4.558119 4.705814 4.685084 21 H 4.832684 5.512269 5.085330 5.578990 4.921820 22 H 4.721527 5.630105 4.486186 4.873589 4.049783 6 7 8 9 10 6 H 0.000000 7 C 2.292275 0.000000 8 H 2.638681 1.098489 0.000000 9 C 2.163502 3.309906 4.099091 0.000000 10 C 3.059356 1.481633 2.127955 3.221841 0.000000 11 O 2.948463 3.785332 4.493198 1.205788 3.237556 12 O 3.634427 2.400702 2.598520 3.783550 1.209875 13 O 2.959517 4.370527 5.194231 1.382213 4.474213 14 O 3.835018 2.376106 3.280247 3.348297 1.380972 15 C 4.274094 5.657433 6.487410 2.414579 5.506837 16 H 4.812309 6.373107 7.181659 3.250244 6.401910 17 H 4.870287 5.866970 6.794582 2.811875 5.528311 18 H 4.409697 5.909165 6.631888 2.610241 5.636048 19 C 4.943641 3.713927 4.499659 4.000355 2.399498 20 H 5.589111 4.374605 5.262679 4.462539 3.253147 21 H 5.556701 4.065566 4.647434 4.880793 2.674108 22 H 4.775668 4.029877 4.792382 3.532420 2.688881 11 12 13 14 15 11 O 0.000000 12 O 3.453099 0.000000 13 O 2.263762 5.141331 0.000000 14 O 3.374435 2.264989 4.386929 0.000000 15 C 2.687285 6.019134 1.452901 5.280331 0.000000 16 H 3.708571 6.982908 2.002688 6.183428 1.095063 17 H 2.904491 6.068950 2.078088 5.044768 1.093933 18 H 2.486340 5.935623 2.103796 5.580029 1.095616 19 C 3.612037 2.665164 5.018421 1.455167 5.570918 20 H 4.196604 3.712340 5.250321 2.000294 5.707317 21 H 4.414404 2.588445 5.999916 2.095862 6.577182 22 H 2.869691 2.718793 4.565835 2.088340 4.924104 16 17 18 19 20 16 H 0.000000 17 H 1.815109 0.000000 18 H 1.815401 1.802280 0.000000 19 C 6.572342 5.137807 5.740046 0.000000 20 H 6.646659 5.103278 6.025929 1.093814 0.000000 21 H 7.598325 6.180765 6.659364 1.094525 1.816850 22 H 5.982284 4.514818 4.937019 1.096822 1.819420 21 22 21 H 0.000000 22 H 1.802469 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.170862 2.162125 -0.527931 2 1 0 1.710185 3.002387 -0.932792 3 6 0 -0.152323 1.793655 -0.736981 4 1 0 -0.764355 1.868925 -1.621115 5 6 0 -0.494976 1.127548 0.459158 6 1 0 -0.440753 1.610726 1.441170 7 6 0 1.619579 1.303245 0.484607 8 1 0 2.193692 1.709074 1.328631 9 6 0 -1.400661 -0.050162 0.440785 10 6 0 1.818790 -0.161636 0.386247 11 8 0 -1.222463 -1.170161 0.850383 12 8 0 2.192502 -0.888951 1.277958 13 8 0 -2.597234 0.335064 -0.133955 14 8 0 1.613686 -0.630254 -0.896489 15 6 0 -3.626393 -0.684128 -0.247978 16 1 0 -4.529443 -0.094693 -0.438318 17 1 0 -3.377578 -1.337116 -1.089636 18 1 0 -3.701471 -1.259148 0.681587 19 6 0 1.707138 -2.073207 -1.059788 20 1 0 1.542596 -2.200471 -2.133640 21 1 0 2.698489 -2.417439 -0.748801 22 1 0 0.924604 -2.552471 -0.458985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3721041 0.7006992 0.5663541 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.2910200654 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999596 -0.009795 0.007180 -0.025704 Ang= -3.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148347829212 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9963 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 0.002267010 0.010240115 0.010920153 2 1 0.000012152 0.000638867 -0.000045010 3 6 0.002573901 -0.002572114 0.004811538 4 1 -0.000186792 0.000076407 0.000329872 5 6 0.005025680 -0.001895766 -0.003762824 6 1 -0.001239034 -0.001111538 -0.000606653 7 6 -0.010236462 -0.006347296 -0.012316661 8 1 -0.001924345 0.001473964 0.000575350 9 6 0.002305472 0.000472889 0.000970225 10 6 0.002025240 -0.001083984 0.000041676 11 8 -0.000644603 -0.000140552 0.000004463 12 8 -0.000173434 -0.000198854 -0.000131340 13 8 -0.000072896 -0.000625792 -0.000122940 14 8 0.000280410 0.001007253 -0.000744556 15 6 0.000032314 0.000085808 0.000088693 16 1 -0.000005059 -0.000036224 0.000018626 17 1 0.000025647 0.000020785 -0.000026009 18 1 -0.000025288 0.000021425 0.000012104 19 6 -0.000235768 -0.000010921 -0.000112450 20 1 0.000020979 -0.000001881 0.000035952 21 1 -0.000001935 -0.000022763 0.000010767 22 1 0.000176811 0.000010175 0.000049023 ------------------------------------------------------------------- Cartesian Forces: Max 0.012316661 RMS 0.003089070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013562290 RMS 0.001680299 Search for a saddle point. Step number 11 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07398 -0.00126 0.00023 0.00042 0.00325 Eigenvalues --- 0.00834 0.01097 0.01273 0.01482 0.01584 Eigenvalues --- 0.01782 0.02521 0.03000 0.03577 0.03664 Eigenvalues --- 0.04083 0.04226 0.04401 0.04841 0.06008 Eigenvalues --- 0.06013 0.06037 0.06048 0.06930 0.08003 Eigenvalues --- 0.08259 0.11302 0.11397 0.12011 0.12950 Eigenvalues --- 0.13524 0.14258 0.14280 0.14841 0.14883 Eigenvalues --- 0.16952 0.18083 0.18386 0.21634 0.21871 Eigenvalues --- 0.25431 0.25863 0.25899 0.26283 0.26323 Eigenvalues --- 0.26570 0.26835 0.27701 0.27713 0.28030 Eigenvalues --- 0.29529 0.36179 0.36659 0.41556 0.43815 Eigenvalues --- 0.50472 0.50724 0.60386 0.91119 0.91630 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 0.64677 -0.28242 -0.26835 -0.22789 -0.21535 D34 A12 A8 D9 D4 1 -0.14633 0.13590 -0.13241 -0.13026 0.12823 RFO step: Lambda0=1.865138401D-04 Lambda=-2.38769655D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10942109 RMS(Int)= 0.02233561 Iteration 2 RMS(Cart)= 0.04566710 RMS(Int)= 0.00120604 Iteration 3 RMS(Cart)= 0.00189369 RMS(Int)= 0.00025619 Iteration 4 RMS(Cart)= 0.00000199 RMS(Int)= 0.00025619 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03602 0.00048 0.00000 -0.00799 -0.00799 2.02802 R2 2.62549 0.00414 0.00000 -0.00008 -0.00018 2.62531 R3 2.64849 0.01356 0.00000 0.11327 0.11330 2.76179 R4 2.03700 0.00016 0.00000 0.00111 0.00111 2.03811 R5 2.66703 0.00520 0.00000 -0.00992 -0.00980 2.65723 R6 2.07074 -0.00012 0.00000 -0.00429 -0.00429 2.06645 R7 4.00999 0.00548 0.00000 -0.01626 -0.01630 3.99369 R8 2.80776 0.00093 0.00000 0.00998 0.00998 2.81774 R9 2.07584 0.00120 0.00000 -0.00644 -0.00644 2.06940 R10 2.79988 -0.00022 0.00000 -0.00619 -0.00619 2.79369 R11 2.27861 0.00028 0.00000 -0.00056 -0.00056 2.27804 R12 2.61200 -0.00012 0.00000 -0.00256 -0.00256 2.60945 R13 2.28633 0.00026 0.00000 -0.00001 -0.00001 2.28632 R14 2.60966 -0.00110 0.00000 -0.00173 -0.00173 2.60793 R15 2.74558 -0.00005 0.00000 0.00038 0.00038 2.74596 R16 2.74987 0.00003 0.00000 0.00086 0.00086 2.75072 R17 2.06937 -0.00001 0.00000 0.00013 0.00013 2.06950 R18 2.06723 -0.00004 0.00000 -0.00030 -0.00030 2.06693 R19 2.07041 -0.00002 0.00000 0.00004 0.00004 2.07045 R20 2.06701 0.00004 0.00000 -0.00041 -0.00041 2.06659 R21 2.06835 0.00000 0.00000 -0.00086 -0.00086 2.06749 R22 2.07269 0.00009 0.00000 0.00218 0.00218 2.07488 A1 2.24853 0.00129 0.00000 0.03568 0.03571 2.28424 A2 2.20080 0.00100 0.00000 -0.00986 -0.00970 2.19110 A3 1.82461 -0.00226 0.00000 -0.02549 -0.02561 1.79899 A4 2.27265 -0.00059 0.00000 -0.01321 -0.01352 2.25913 A5 1.80172 0.00079 0.00000 0.01485 0.01505 1.81676 A6 2.20217 -0.00016 0.00000 0.00074 0.00063 2.20280 A7 2.14052 0.00079 0.00000 0.03202 0.03160 2.17213 A8 1.29652 0.00165 0.00000 0.02642 0.02626 1.32278 A9 2.10786 -0.00131 0.00000 -0.03706 -0.03726 2.07060 A10 1.47408 -0.00058 0.00000 0.01852 0.01775 1.49183 A11 1.97225 0.00042 0.00000 -0.00193 -0.00159 1.97066 A12 2.30932 -0.00052 0.00000 -0.01303 -0.01243 2.29689 A13 1.29016 -0.00030 0.00000 -0.00513 -0.00552 1.28464 A14 2.08981 0.00004 0.00000 -0.01940 -0.01904 2.07078 A15 2.21552 -0.00063 0.00000 -0.03705 -0.03741 2.17811 A16 2.16592 0.00120 0.00000 0.03388 0.03387 2.19979 A17 1.62214 -0.00134 0.00000 -0.03395 -0.03448 1.58767 A18 1.92410 0.00069 0.00000 0.05244 0.05231 1.97641 A19 2.26785 -0.00113 0.00000 0.00340 0.00340 2.27126 A20 1.88801 0.00111 0.00000 -0.00538 -0.00538 1.88263 A21 2.12711 0.00002 0.00000 0.00199 0.00199 2.12910 A22 2.19809 0.00070 0.00000 0.00895 0.00895 2.20704 A23 1.95757 -0.00114 0.00000 -0.01268 -0.01268 1.94488 A24 2.12525 0.00044 0.00000 0.00404 0.00404 2.12929 A25 2.03794 0.00022 0.00000 0.00210 0.00210 2.04004 A26 2.01661 0.00000 0.00000 -0.00057 -0.00057 2.01604 A27 1.79281 0.00005 0.00000 0.00004 0.00004 1.79285 A28 1.89441 0.00001 0.00000 -0.00075 -0.00075 1.89367 A29 1.92850 -0.00005 0.00000 0.00038 0.00038 1.92888 A30 1.95534 -0.00003 0.00000 -0.00029 -0.00029 1.95504 A31 1.95354 0.00001 0.00000 0.00003 0.00003 1.95357 A32 1.93380 0.00000 0.00000 0.00053 0.00053 1.93433 A33 1.78839 -0.00004 0.00000 0.00069 0.00069 1.78908 A34 1.91574 0.00010 0.00000 -0.00060 -0.00060 1.91514 A35 1.90287 -0.00013 0.00000 -0.00356 -0.00356 1.89931 A36 1.95908 0.00001 0.00000 0.00125 0.00125 1.96033 A37 1.96017 -0.00005 0.00000 -0.00147 -0.00148 1.95869 A38 1.93172 0.00010 0.00000 0.00326 0.00325 1.93498 D1 0.62252 -0.00081 0.00000 -0.05461 -0.05419 0.56833 D2 -2.63910 -0.00043 0.00000 -0.03266 -0.03248 -2.67158 D3 -2.65978 -0.00054 0.00000 -0.05416 -0.05325 -2.71302 D4 0.36179 -0.00017 0.00000 -0.03221 -0.03154 0.33025 D5 2.76517 0.00028 0.00000 0.02665 0.02671 2.79188 D6 0.66237 -0.00095 0.00000 -0.00980 -0.00944 0.65293 D7 -2.09769 -0.00146 0.00000 -0.00711 -0.00691 -2.10460 D8 -0.24081 -0.00001 0.00000 0.02131 0.02090 -0.21991 D9 -2.34361 -0.00125 0.00000 -0.01514 -0.01524 -2.35885 D10 1.17951 -0.00176 0.00000 -0.01245 -0.01272 1.16680 D11 1.02947 -0.00071 0.00000 0.03748 0.03813 1.06760 D12 -0.23729 -0.00083 0.00000 0.00946 0.01000 -0.22729 D13 -2.51093 -0.00094 0.00000 0.01543 0.01563 -2.49531 D14 -2.22564 -0.00039 0.00000 0.05690 0.05755 -2.16809 D15 2.79078 -0.00052 0.00000 0.02887 0.02943 2.82021 D16 0.51714 -0.00063 0.00000 0.03485 0.03505 0.55219 D17 0.23833 -0.00005 0.00000 -0.02038 -0.02004 0.21829 D18 2.25169 -0.00018 0.00000 -0.04690 -0.04679 2.20489 D19 -1.99037 0.00013 0.00000 0.00679 0.00684 -1.98353 D20 -1.96387 -0.00061 0.00000 -0.03887 -0.03898 -2.00285 D21 0.04949 -0.00074 0.00000 -0.06538 -0.06574 -0.01625 D22 2.09062 -0.00042 0.00000 -0.01170 -0.01210 2.07852 D23 2.29004 -0.00046 0.00000 -0.04964 -0.04948 2.24056 D24 -1.97979 -0.00058 0.00000 -0.07616 -0.07623 -2.05602 D25 0.06134 -0.00027 0.00000 -0.02247 -0.02260 0.03874 D26 2.15250 0.00016 0.00000 -0.28230 -0.28220 1.87030 D27 -1.01120 0.00043 0.00000 -0.28143 -0.28134 -1.29253 D28 -1.35225 0.00007 0.00000 -0.29408 -0.29386 -1.64611 D29 1.76724 0.00034 0.00000 -0.29321 -0.29299 1.47424 D30 0.46565 -0.00071 0.00000 -0.27686 -0.27718 0.18847 D31 -2.69805 -0.00044 0.00000 -0.27600 -0.27631 -2.97436 D32 -3.12530 0.00053 0.00000 0.08670 0.08628 -3.03901 D33 0.08818 0.00050 0.00000 0.08168 0.08126 0.16944 D34 -1.86795 -0.00076 0.00000 0.06096 0.06125 -1.80670 D35 1.34553 -0.00080 0.00000 0.05594 0.05623 1.40176 D36 0.36810 0.00015 0.00000 0.10033 0.10045 0.46855 D37 -2.70161 0.00011 0.00000 0.09531 0.09543 -2.60618 D38 3.13974 -0.00015 0.00000 0.00235 0.00235 -3.14109 D39 -0.02181 0.00008 0.00000 0.00317 0.00316 -0.01864 D40 -3.07634 0.00014 0.00000 0.04957 0.04957 -3.02677 D41 0.13370 0.00009 0.00000 0.04452 0.04453 0.17823 D42 2.86160 0.00001 0.00000 -0.01603 -0.01603 2.84557 D43 -1.34860 0.00001 0.00000 -0.01668 -0.01668 -1.36527 D44 0.77515 -0.00001 0.00000 -0.01627 -0.01627 0.75888 D45 -3.11404 0.00002 0.00000 -0.03022 -0.03022 3.13893 D46 -1.02948 0.00005 0.00000 -0.02869 -0.02869 -1.05816 D47 1.08915 0.00016 0.00000 -0.02730 -0.02730 1.06185 Item Value Threshold Converged? Maximum Force 0.013562 0.000450 NO RMS Force 0.001680 0.000300 NO Maximum Displacement 0.733594 0.001800 NO RMS Displacement 0.148171 0.001200 NO Predicted change in Energy=-1.786781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951620 2.203095 0.824227 2 1 0 -1.426162 3.037684 1.303804 3 6 0 0.293141 1.622266 1.032164 4 1 0 0.861100 1.527175 1.944078 5 6 0 0.615744 1.049661 -0.210936 6 1 0 0.731698 1.613806 -1.140492 7 6 0 -1.437155 1.523913 -0.375303 8 1 0 -1.898581 2.123003 -1.167375 9 6 0 1.334798 -0.256436 -0.231050 10 6 0 -1.788244 0.089741 -0.449024 11 8 0 0.937525 -1.357807 -0.518032 12 8 0 -2.097028 -0.524518 -1.444575 13 8 0 2.646855 -0.023338 0.130814 14 8 0 -1.808643 -0.489486 0.803426 15 6 0 3.531079 -1.175612 0.174538 16 1 0 4.525508 -0.716946 0.167282 17 1 0 3.339689 -1.724979 1.100771 18 1 0 3.369784 -1.816783 -0.699133 19 6 0 -1.997557 -1.932653 0.823692 20 1 0 -1.976841 -2.159211 1.893361 21 1 0 -2.957434 -2.185979 0.363856 22 1 0 -1.167682 -2.406182 0.282738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073184 0.000000 3 C 1.389256 2.243480 0.000000 4 H 2.235371 2.814810 1.078520 0.000000 5 C 2.204224 3.227392 1.406146 2.220879 0.000000 6 H 2.653477 3.557860 2.216493 3.088499 1.093517 7 C 1.461474 2.260757 2.232614 3.265198 2.113369 8 H 2.206724 2.677040 3.145212 4.201427 2.896320 9 C 3.520030 4.563979 2.492043 2.852514 1.491084 10 C 2.605258 3.448750 2.979046 3.848659 2.599479 11 O 4.248594 5.312857 3.420405 3.793540 2.448214 12 O 3.728175 4.548948 4.056578 4.943979 3.370317 13 O 4.287989 5.228311 3.010052 2.980091 2.322398 14 O 2.825759 3.582959 2.988196 3.534902 3.045580 15 C 5.650871 6.603132 4.364388 4.191076 3.687764 16 H 6.241566 7.128205 4.912521 4.649836 4.306994 17 H 5.824223 6.740736 4.526611 4.175055 4.103545 18 H 6.095455 7.111871 4.928506 4.945919 4.004943 19 C 4.265958 5.026057 4.234171 4.625753 4.098048 20 H 4.606934 5.259140 4.493779 4.652518 4.631029 21 H 4.847597 5.524034 5.051297 5.555700 4.854621 22 H 4.646001 5.544823 4.350176 4.727293 3.920098 6 7 8 9 10 6 H 0.000000 7 C 2.301634 0.000000 8 H 2.679248 1.095079 0.000000 9 C 2.165322 3.297602 4.122278 0.000000 10 C 3.025063 1.478360 2.159248 3.149721 0.000000 11 O 3.043075 3.736815 4.536649 1.205489 3.087066 12 O 3.559014 2.403090 2.669379 3.649924 1.209869 13 O 2.822107 4.396508 5.191634 1.380860 4.474271 14 O 3.828314 2.362453 3.273720 3.317480 1.380055 15 C 4.164936 5.680943 6.493289 2.415168 5.503194 16 H 4.640654 6.392902 7.149513 3.248286 6.394845 17 H 4.792950 5.962579 6.884107 2.819566 5.656039 18 H 4.350085 5.862745 6.595213 2.606713 5.504784 19 C 4.887149 3.701283 4.519125 3.876439 2.398687 20 H 5.547622 4.359301 5.264180 4.370427 3.252711 21 H 5.505553 4.076874 4.693949 4.743448 2.684526 22 H 4.668354 3.993906 4.811502 3.338831 2.673987 11 12 13 14 15 11 O 0.000000 12 O 3.280452 0.000000 13 O 2.263541 5.023690 0.000000 14 O 3.168860 2.266694 4.530029 0.000000 15 C 2.690608 5.892456 1.453100 5.420230 0.000000 16 H 3.708636 6.818584 2.002937 6.370077 1.095133 17 H 2.919886 6.121911 2.077599 5.302847 1.093774 18 H 2.481802 5.666716 2.104253 5.552973 1.095635 19 C 3.278014 2.671662 5.069135 1.455620 5.617858 20 H 3.866600 3.718667 5.389536 2.001058 5.853119 21 H 4.078516 2.602148 6.011604 2.095478 6.569435 22 H 2.484395 2.718079 4.500191 2.087024 4.858432 16 17 18 19 20 16 H 0.000000 17 H 1.814855 0.000000 18 H 1.815492 1.802495 0.000000 19 C 6.667773 5.348467 5.580392 0.000000 20 H 6.880408 5.392796 5.951864 1.093595 0.000000 21 H 7.628310 6.356833 6.426503 1.094069 1.817048 22 H 5.939634 4.631372 4.679750 1.097977 1.819297 21 22 21 H 0.000000 22 H 1.805071 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.222535 2.162341 -0.543264 2 1 0 1.800291 2.973639 -0.942910 3 6 0 -0.093764 1.783072 -0.774657 4 1 0 -0.683852 1.869662 -1.673269 5 6 0 -0.472667 1.122687 0.407532 6 1 0 -0.494650 1.588589 1.396588 7 6 0 1.628457 1.292317 0.558640 8 1 0 2.180874 1.729808 1.396873 9 6 0 -1.365096 -0.067571 0.306598 10 6 0 1.778875 -0.175284 0.463398 11 8 0 -1.119506 -1.237985 0.458323 12 8 0 2.015505 -0.934357 1.375317 13 8 0 -2.637875 0.380826 0.013771 14 8 0 1.699011 -0.606553 -0.845106 15 6 0 -3.673598 -0.628396 -0.128521 16 1 0 -4.594763 -0.042817 -0.039816 17 1 0 -3.574817 -1.090364 -1.115015 18 1 0 -3.588683 -1.380161 0.663977 19 6 0 1.686095 -2.050372 -1.029631 20 1 0 1.617217 -2.149606 -2.116534 21 1 0 2.608885 -2.481966 -0.630668 22 1 0 0.807399 -2.465008 -0.518236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3946838 0.7119652 0.5694731 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7305452811 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.008426 0.005394 0.005057 Ang= -1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.147334165133 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9963 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 -0.003489374 -0.014017783 -0.023193886 2 1 -0.000080146 -0.001149602 0.000248467 3 6 -0.009482147 0.010478968 0.011316424 4 1 -0.000286161 -0.000009412 0.000293776 5 6 0.002115549 -0.006753264 -0.012236309 6 1 -0.000453389 0.001207804 0.000239439 7 6 0.011817432 0.010953637 0.024534440 8 1 0.001140791 -0.001278078 0.000476877 9 6 0.001424942 0.000072380 -0.001558947 10 6 -0.001981397 0.001483811 0.000519415 11 8 0.000173728 -0.000921992 0.000318863 12 8 -0.000320948 0.000030763 -0.000959177 13 8 -0.000298387 -0.000103432 -0.000052080 14 8 -0.000285617 0.000109625 -0.000002849 15 6 -0.000050071 -0.000046537 0.000095783 16 1 -0.000004459 0.000010976 0.000020595 17 1 0.000013816 -0.000014962 0.000015840 18 1 -0.000006896 0.000006718 -0.000025899 19 6 -0.000443415 -0.000097582 0.000143866 20 1 -0.000053360 0.000058062 -0.000015515 21 1 0.000068320 0.000019986 -0.000039165 22 1 0.000481188 -0.000040087 -0.000139958 ------------------------------------------------------------------- Cartesian Forces: Max 0.024534440 RMS 0.005715224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023148024 RMS 0.002915085 Search for a saddle point. Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07396 -0.00730 0.00023 0.00047 0.00325 Eigenvalues --- 0.00828 0.01114 0.01278 0.01485 0.01596 Eigenvalues --- 0.01788 0.02534 0.03028 0.03594 0.03666 Eigenvalues --- 0.04100 0.04246 0.04476 0.04936 0.06008 Eigenvalues --- 0.06013 0.06037 0.06048 0.06958 0.08135 Eigenvalues --- 0.08332 0.11303 0.11397 0.12151 0.12950 Eigenvalues --- 0.13525 0.14258 0.14280 0.14841 0.14883 Eigenvalues --- 0.16962 0.18085 0.19668 0.21640 0.21871 Eigenvalues --- 0.25490 0.25863 0.25899 0.26283 0.26324 Eigenvalues --- 0.26591 0.26848 0.27701 0.27713 0.28122 Eigenvalues --- 0.29731 0.36186 0.36660 0.41577 0.43820 Eigenvalues --- 0.50472 0.50725 0.60580 0.91119 0.91631 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 0.65083 -0.27923 -0.27223 -0.22777 -0.21837 D34 D9 A12 D13 A8 1 -0.14281 -0.13194 0.13103 -0.12965 -0.12908 RFO step: Lambda0=1.548336158D-06 Lambda=-1.02010043D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14657117 RMS(Int)= 0.02300273 Iteration 2 RMS(Cart)= 0.04326601 RMS(Int)= 0.00122042 Iteration 3 RMS(Cart)= 0.00169487 RMS(Int)= 0.00040305 Iteration 4 RMS(Cart)= 0.00000193 RMS(Int)= 0.00040305 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02802 -0.00075 0.00000 0.01277 0.01277 2.04079 R2 2.62531 -0.00588 0.00000 -0.00968 -0.00998 2.61533 R3 2.76179 -0.02315 0.00000 -0.17297 -0.17268 2.58911 R4 2.03811 0.00010 0.00000 -0.01019 -0.01019 2.02791 R5 2.65723 0.01024 0.00000 0.11410 0.11378 2.77101 R6 2.06645 0.00037 0.00000 -0.00339 -0.00339 2.06306 R7 3.99369 -0.00216 0.00000 -0.02697 -0.02675 3.96694 R8 2.81774 0.00149 0.00000 -0.00253 -0.00253 2.81521 R9 2.06940 -0.00152 0.00000 0.00906 0.00906 2.07846 R10 2.79369 -0.00089 0.00000 0.00432 0.00432 2.79801 R11 2.27804 0.00071 0.00000 0.00023 0.00023 2.27828 R12 2.60945 -0.00034 0.00000 -0.00092 -0.00092 2.60852 R13 2.28632 0.00086 0.00000 0.00176 0.00176 2.28808 R14 2.60793 -0.00007 0.00000 -0.00577 -0.00577 2.60216 R15 2.74596 0.00001 0.00000 0.00038 0.00038 2.74635 R16 2.75072 0.00005 0.00000 0.00265 0.00265 2.75337 R17 2.06950 0.00000 0.00000 0.00023 0.00023 2.06973 R18 2.06693 0.00002 0.00000 -0.00005 -0.00005 2.06688 R19 2.07045 0.00002 0.00000 0.00008 0.00008 2.07053 R20 2.06659 -0.00003 0.00000 -0.00074 -0.00074 2.06585 R21 2.06749 -0.00005 0.00000 -0.00099 -0.00099 2.06650 R22 2.07488 0.00045 0.00000 0.00456 0.00456 2.07944 A1 2.28424 -0.00313 0.00000 -0.04747 -0.04796 2.23628 A2 2.19110 -0.00299 0.00000 0.00938 0.00921 2.20031 A3 1.79899 0.00621 0.00000 0.04223 0.04241 1.84141 A4 2.25913 0.00136 0.00000 0.03769 0.03767 2.29680 A5 1.81676 -0.00345 0.00000 -0.04268 -0.04310 1.77366 A6 2.20280 0.00207 0.00000 0.00781 0.00784 2.21064 A7 2.17213 -0.00222 0.00000 -0.04685 -0.04760 2.12453 A8 1.32278 -0.00611 0.00000 -0.04033 -0.04031 1.28247 A9 2.07060 0.00397 0.00000 0.01708 0.01773 2.08834 A10 1.49183 0.00077 0.00000 -0.02124 -0.02263 1.46921 A11 1.97066 -0.00121 0.00000 0.02871 0.02869 1.99935 A12 2.29689 0.00345 0.00000 0.04468 0.04428 2.34117 A13 1.28464 0.00340 0.00000 0.04018 0.04021 1.32485 A14 2.07078 -0.00161 0.00000 -0.02346 -0.02308 2.04770 A15 2.17811 0.00184 0.00000 0.06253 0.06197 2.24008 A16 2.19979 -0.00203 0.00000 -0.02438 -0.02434 2.17545 A17 1.58767 0.00063 0.00000 0.01474 0.01262 1.60029 A18 1.97641 -0.00076 0.00000 -0.04026 -0.04006 1.93636 A19 2.27126 0.00077 0.00000 0.01587 0.01582 2.28708 A20 1.88263 -0.00026 0.00000 -0.01395 -0.01400 1.86864 A21 2.12910 -0.00051 0.00000 -0.00159 -0.00164 2.12746 A22 2.20704 -0.00087 0.00000 -0.01090 -0.01090 2.19614 A23 1.94488 0.00060 0.00000 0.00162 0.00162 1.94651 A24 2.12929 0.00027 0.00000 0.00931 0.00931 2.13861 A25 2.04004 -0.00007 0.00000 0.00230 0.00230 2.04234 A26 2.01604 -0.00020 0.00000 -0.00184 -0.00184 2.01420 A27 1.79285 -0.00002 0.00000 -0.00008 -0.00008 1.79277 A28 1.89367 0.00003 0.00000 -0.00058 -0.00058 1.89309 A29 1.92888 -0.00002 0.00000 0.00038 0.00038 1.92926 A30 1.95504 -0.00001 0.00000 -0.00057 -0.00057 1.95447 A31 1.95357 0.00001 0.00000 -0.00014 -0.00014 1.95343 A32 1.93433 0.00001 0.00000 0.00090 0.00090 1.93523 A33 1.78908 -0.00004 0.00000 0.00045 0.00044 1.78952 A34 1.91514 0.00006 0.00000 0.00206 0.00206 1.91720 A35 1.89931 -0.00028 0.00000 -0.00919 -0.00919 1.89011 A36 1.96033 0.00005 0.00000 0.00203 0.00202 1.96235 A37 1.95869 0.00005 0.00000 -0.00118 -0.00119 1.95750 A38 1.93498 0.00013 0.00000 0.00501 0.00501 1.93998 D1 0.56833 -0.00014 0.00000 -0.06320 -0.06260 0.50572 D2 -2.67158 -0.00032 0.00000 -0.03312 -0.03171 -2.70329 D3 -2.71302 0.00051 0.00000 -0.02793 -0.02804 -2.74106 D4 0.33025 0.00034 0.00000 0.00215 0.00286 0.33311 D5 2.79188 -0.00064 0.00000 0.01423 0.01460 2.80648 D6 0.65293 0.00011 0.00000 0.02352 0.02412 0.67705 D7 -2.10460 0.00197 0.00000 0.03705 0.03818 -2.06642 D8 -0.21991 -0.00117 0.00000 -0.01226 -0.01285 -0.23276 D9 -2.35885 -0.00043 0.00000 -0.00298 -0.00333 -2.36218 D10 1.16680 0.00144 0.00000 0.01055 0.01073 1.17753 D11 1.06760 -0.00122 0.00000 -0.02636 -0.02580 1.04180 D12 -0.22729 0.00156 0.00000 0.01138 0.01110 -0.21618 D13 -2.49531 0.00016 0.00000 -0.02184 -0.02185 -2.51716 D14 -2.16809 -0.00143 0.00000 0.00480 0.00545 -2.16264 D15 2.82021 0.00136 0.00000 0.04254 0.04235 2.86256 D16 0.55219 -0.00005 0.00000 0.00933 0.00940 0.56159 D17 0.21829 -0.00016 0.00000 0.00192 0.00231 0.22060 D18 2.20489 0.00011 0.00000 -0.00035 0.00000 2.20489 D19 -1.98353 -0.00124 0.00000 -0.05140 -0.05150 -2.03503 D20 -2.00285 0.00072 0.00000 0.03234 0.03198 -1.97087 D21 -0.01625 0.00100 0.00000 0.03007 0.02967 0.01342 D22 2.07852 -0.00035 0.00000 -0.02098 -0.02183 2.05668 D23 2.24056 0.00041 0.00000 -0.00329 -0.00327 2.23729 D24 -2.05602 0.00068 0.00000 -0.00556 -0.00558 -2.06160 D25 0.03874 -0.00067 0.00000 -0.05660 -0.05708 -0.01834 D26 1.87030 -0.00151 0.00000 -0.28949 -0.28925 1.58105 D27 -1.29253 -0.00115 0.00000 -0.27124 -0.27094 -1.56347 D28 -1.64611 -0.00070 0.00000 -0.30294 -0.30321 -1.94932 D29 1.47424 -0.00033 0.00000 -0.28469 -0.28490 1.18934 D30 0.18847 0.00155 0.00000 -0.27482 -0.27488 -0.08641 D31 -2.97436 0.00191 0.00000 -0.25657 -0.25657 3.05226 D32 -3.03901 -0.00204 0.00000 0.04113 0.04066 -2.99835 D33 0.16944 -0.00188 0.00000 0.04008 0.03962 0.20906 D34 -1.80670 0.00221 0.00000 0.08748 0.08780 -1.71890 D35 1.40176 0.00238 0.00000 0.08643 0.08675 1.48851 D36 0.46855 -0.00006 0.00000 0.05225 0.05240 0.52096 D37 -2.60618 0.00010 0.00000 0.05120 0.05136 -2.55482 D38 -3.14109 -0.00028 0.00000 -0.01436 -0.01427 3.12783 D39 -0.01864 0.00006 0.00000 0.00237 0.00227 -0.01637 D40 -3.02677 0.00023 0.00000 0.07259 0.07259 -2.95418 D41 0.17823 0.00045 0.00000 0.07248 0.07247 0.25070 D42 2.84557 0.00002 0.00000 -0.01253 -0.01253 2.83305 D43 -1.36527 0.00000 0.00000 -0.01348 -0.01348 -1.37875 D44 0.75888 0.00003 0.00000 -0.01250 -0.01250 0.74638 D45 3.13893 0.00012 0.00000 0.00701 0.00702 -3.13724 D46 -1.05816 0.00018 0.00000 0.01054 0.01054 -1.04762 D47 1.06185 0.00021 0.00000 0.01220 0.01218 1.07403 Item Value Threshold Converged? Maximum Force 0.023148 0.000450 NO RMS Force 0.002915 0.000300 NO Maximum Displacement 0.830671 0.001800 NO RMS Displacement 0.179102 0.001200 NO Predicted change in Energy=-7.531411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976816 2.189219 0.790701 2 1 0 -1.469135 3.043854 1.230576 3 6 0 0.241697 1.632532 1.138141 4 1 0 0.768106 1.596807 2.072602 5 6 0 0.637659 0.982507 -0.115209 6 1 0 0.769947 1.549129 -1.038953 7 6 0 -1.381853 1.513560 -0.330278 8 1 0 -1.786389 2.110343 -1.160891 9 6 0 1.370795 -0.313687 -0.073651 10 6 0 -1.787452 0.094704 -0.451296 11 8 0 0.969570 -1.450567 -0.078460 12 8 0 -2.004409 -0.494614 -1.486510 13 8 0 2.717852 -0.015861 -0.027187 14 8 0 -1.977174 -0.483681 0.783861 15 6 0 3.640068 -1.137226 0.037245 16 1 0 4.591697 -0.684222 -0.260699 17 1 0 3.666447 -1.505357 1.066838 18 1 0 3.330387 -1.929756 -0.653043 19 6 0 -2.138167 -1.931768 0.777907 20 1 0 -2.275739 -2.159507 1.838236 21 1 0 -3.008820 -2.206060 0.175769 22 1 0 -1.218295 -2.379935 0.373133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079940 0.000000 3 C 1.383975 2.219757 0.000000 4 H 2.244766 2.794316 1.073126 0.000000 5 C 2.209831 3.240196 1.466357 2.276158 0.000000 6 H 2.609316 3.521145 2.241816 3.111921 1.091726 7 C 1.370096 2.187621 2.192333 3.225381 2.099215 8 H 2.114318 2.586737 3.102738 4.152667 2.870798 9 C 3.538773 4.586861 2.555596 2.935920 1.489743 10 C 2.566452 3.409912 3.001444 3.893231 2.604288 11 O 4.218044 5.278321 3.393437 3.735524 2.455883 12 O 3.666687 4.493310 4.056912 4.972741 3.323082 13 O 4.379713 5.336168 3.194766 3.288057 2.309045 14 O 2.853972 3.591819 3.086626 3.677750 3.129758 15 C 5.740082 6.708906 4.520227 4.457104 3.678446 16 H 6.353773 7.270223 5.123143 5.026652 4.293433 17 H 5.940204 6.862677 4.645465 4.362953 4.093929 18 H 6.132075 7.163814 5.043634 5.141116 4.002664 19 C 4.281522 5.040766 4.300902 4.751158 4.122604 20 H 4.657891 5.300455 4.605125 4.840435 4.709149 21 H 4.881154 5.571790 5.121212 5.685503 4.852674 22 H 4.594545 5.496874 4.337823 4.759040 3.871571 6 7 8 9 10 6 H 0.000000 7 C 2.265774 0.000000 8 H 2.620055 1.099872 0.000000 9 C 2.182409 3.313874 4.126236 0.000000 10 C 3.000164 1.480644 2.136896 3.206856 0.000000 11 O 3.156037 3.791919 4.631095 1.205612 3.182458 12 O 3.474802 2.399419 2.634267 3.663455 1.210799 13 O 2.695774 4.386180 5.108251 1.380370 4.526573 14 O 3.873196 2.363194 3.247679 3.460220 1.377002 15 C 4.075818 5.690468 6.436511 2.416632 5.586976 16 H 4.494364 6.365406 7.021391 3.247536 6.429355 17 H 4.706799 6.045753 6.911548 2.826802 5.883022 18 H 4.336752 5.845153 6.539244 2.605259 5.507397 19 C 4.886180 3.697346 4.496815 3.956786 2.395940 20 H 5.595392 4.358086 5.240787 4.512158 3.249900 21 H 5.464072 4.091293 4.681061 4.777480 2.679266 22 H 4.624353 3.959905 4.778971 3.342512 2.669731 11 12 13 14 15 11 O 0.000000 12 O 3.426514 0.000000 13 O 2.262189 4.965740 0.000000 14 O 3.218969 2.270560 4.787476 0.000000 15 C 2.691306 5.881742 1.453303 5.704205 0.000000 16 H 3.706792 6.711719 2.003129 6.654426 1.095254 17 H 2.930505 6.300777 2.077335 5.742330 1.093746 18 H 2.476536 5.586980 2.104730 5.685598 1.095675 19 C 3.259286 2.685309 5.282026 1.457021 5.879445 20 H 3.835146 3.728193 5.745517 2.002309 6.267806 21 H 4.057461 2.588641 6.134569 2.097775 6.735674 22 H 2.419590 2.762369 4.608943 2.083356 5.026016 16 17 18 19 20 16 H 0.000000 17 H 1.814581 0.000000 18 H 1.815542 1.803065 0.000000 19 C 6.922871 5.827422 5.652673 0.000000 20 H 7.331007 6.027647 6.139048 1.093201 0.000000 21 H 7.763657 6.770833 6.399127 1.093546 1.817518 22 H 6.085491 5.010670 4.684678 1.100391 1.820248 21 22 21 H 0.000000 22 H 1.809742 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.232875 2.155836 -0.489190 2 1 0 1.828025 2.982657 -0.847569 3 6 0 -0.045397 1.792350 -0.875567 4 1 0 -0.571827 1.916300 -1.802448 5 6 0 -0.519723 1.073800 0.311405 6 1 0 -0.580683 1.556718 1.288615 7 6 0 1.550154 1.325934 0.553767 8 1 0 2.025625 1.781401 1.434787 9 6 0 -1.408675 -0.110657 0.149668 10 6 0 1.775714 -0.137196 0.527671 11 8 0 -1.152271 -1.283205 0.036138 12 8 0 1.917170 -0.849916 1.496204 13 8 0 -2.708094 0.355102 0.149563 14 8 0 1.892302 -0.607549 -0.761247 15 6 0 -3.762854 -0.631016 -0.015187 16 1 0 -4.650709 -0.095733 0.338037 17 1 0 -3.834549 -0.887669 -1.075973 18 1 0 -3.554604 -1.521174 0.588763 19 6 0 1.871561 -2.057630 -0.901761 20 1 0 1.980046 -2.192938 -1.981118 21 1 0 2.701030 -2.496918 -0.340645 22 1 0 0.902864 -2.426636 -0.532544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4081126 0.6853385 0.5506499 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.8603230603 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.003165 0.013271 -0.006882 Ang= 1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.144392137239 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014677622 0.023899340 0.046336843 2 1 0.000425615 0.001805297 0.000331003 3 6 0.012897053 -0.015355155 -0.027034486 4 1 -0.000243751 -0.000950098 -0.000903128 5 6 -0.008935374 0.013611594 0.027541436 6 1 0.002200618 -0.000151401 0.000582862 7 6 -0.017974347 -0.022840842 -0.043367749 8 1 -0.001822575 -0.000654211 -0.004035481 9 6 -0.001436474 0.003873874 0.000954654 10 6 0.000020226 -0.002103835 0.000060303 11 8 -0.001027524 -0.000409505 -0.000114409 12 8 0.000330693 -0.000596545 0.000415932 13 8 0.000363233 -0.000314312 -0.000227502 14 8 0.001018864 0.000159295 -0.000553257 15 6 -0.000020892 0.000120078 -0.000025876 16 1 -0.000008946 -0.000027705 0.000019676 17 1 -0.000045138 -0.000000691 -0.000010933 18 1 -0.000016216 0.000019810 -0.000001771 19 6 0.000009079 0.000109498 -0.000473100 20 1 -0.000084460 0.000045327 0.000101820 21 1 -0.000000823 -0.000079039 -0.000069813 22 1 -0.000326484 -0.000160774 0.000472975 ------------------------------------------------------------------- Cartesian Forces: Max 0.046336843 RMS 0.010921921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045933269 RMS 0.005775397 Search for a saddle point. Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07421 -0.01537 0.00023 0.00050 0.00326 Eigenvalues --- 0.00848 0.01113 0.01280 0.01485 0.01595 Eigenvalues --- 0.01785 0.02532 0.03064 0.03607 0.03662 Eigenvalues --- 0.04092 0.04244 0.04504 0.05066 0.06008 Eigenvalues --- 0.06013 0.06037 0.06048 0.06963 0.08321 Eigenvalues --- 0.08477 0.11302 0.11397 0.12238 0.12949 Eigenvalues --- 0.13525 0.14258 0.14279 0.14841 0.14883 Eigenvalues --- 0.16968 0.18084 0.21610 0.21871 0.24081 Eigenvalues --- 0.25641 0.25863 0.25899 0.26283 0.26326 Eigenvalues --- 0.26685 0.26924 0.27701 0.27714 0.28692 Eigenvalues --- 0.30949 0.36249 0.36665 0.41770 0.43826 Eigenvalues --- 0.50476 0.50725 0.60546 0.91119 0.91631 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 0.64665 -0.28431 -0.26324 -0.23103 -0.21392 D34 D9 D35 A12 D13 1 -0.15560 -0.13318 -0.13104 0.12831 -0.12617 RFO step: Lambda0=2.467425083D-04 Lambda=-2.10826357D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.952 Iteration 1 RMS(Cart)= 0.11079678 RMS(Int)= 0.01848422 Iteration 2 RMS(Cart)= 0.03539941 RMS(Int)= 0.00085247 Iteration 3 RMS(Cart)= 0.00105304 RMS(Int)= 0.00036017 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00036017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04079 0.00137 0.00000 -0.00790 -0.00790 2.03289 R2 2.61533 0.00143 0.00000 0.00551 0.00507 2.62041 R3 2.58911 0.04593 0.00000 0.19343 0.19417 2.78328 R4 2.02791 -0.00087 0.00000 0.00903 0.00903 2.03694 R5 2.77101 -0.02383 0.00000 -0.13718 -0.13801 2.63300 R6 2.06306 -0.00031 0.00000 0.00427 0.00427 2.06733 R7 3.96694 0.00127 0.00000 0.10381 0.10412 4.07106 R8 2.81521 -0.00390 0.00000 -0.00154 -0.00154 2.81367 R9 2.07846 0.00336 0.00000 -0.00070 -0.00070 2.07775 R10 2.79801 0.00226 0.00000 -0.00494 -0.00494 2.79307 R11 2.27828 0.00073 0.00000 0.00183 0.00183 2.28011 R12 2.60852 0.00021 0.00000 -0.00032 -0.00032 2.60820 R13 2.28808 -0.00012 0.00000 0.00136 0.00136 2.28944 R14 2.60216 -0.00058 0.00000 -0.00351 -0.00351 2.59865 R15 2.74635 -0.00014 0.00000 -0.00005 -0.00005 2.74630 R16 2.75337 0.00013 0.00000 0.00052 0.00052 2.75389 R17 2.06973 -0.00002 0.00000 -0.00004 -0.00004 2.06969 R18 2.06688 -0.00001 0.00000 -0.00008 -0.00008 2.06680 R19 2.07053 -0.00001 0.00000 0.00019 0.00019 2.07071 R20 2.06585 0.00010 0.00000 0.00038 0.00038 2.06623 R21 2.06650 0.00006 0.00000 -0.00030 -0.00030 2.06620 R22 2.07944 -0.00038 0.00000 0.00090 0.00090 2.08034 A1 2.23628 0.00443 0.00000 0.03035 0.02997 2.26625 A2 2.20031 0.00596 0.00000 0.00465 0.00440 2.20470 A3 1.84141 -0.01055 0.00000 -0.03420 -0.03360 1.80781 A4 2.29680 -0.00335 0.00000 -0.04793 -0.04733 2.24947 A5 1.77366 0.00822 0.00000 0.06270 0.06146 1.83512 A6 2.21064 -0.00483 0.00000 -0.01422 -0.01359 2.19706 A7 2.12453 0.00361 0.00000 0.02250 0.02232 2.14685 A8 1.28247 0.01158 0.00000 0.03098 0.03042 1.31288 A9 2.08834 -0.00726 0.00000 -0.02965 -0.02927 2.05907 A10 1.46921 -0.00053 0.00000 -0.00396 -0.00392 1.46529 A11 1.99935 0.00238 0.00000 0.00494 0.00481 2.00416 A12 2.34117 -0.00693 0.00000 -0.01152 -0.01131 2.32986 A13 1.32485 -0.00949 0.00000 -0.06527 -0.06418 1.26067 A14 2.04770 0.00499 0.00000 0.04239 0.04188 2.08958 A15 2.24008 -0.00192 0.00000 -0.01897 -0.01937 2.22071 A16 2.17545 0.00320 0.00000 0.01363 0.01440 2.18985 A17 1.60029 0.00369 0.00000 0.01199 0.01038 1.61067 A18 1.93636 -0.00209 0.00000 -0.00949 -0.00939 1.92697 A19 2.28708 -0.00153 0.00000 -0.00072 -0.00076 2.28632 A20 1.86864 0.00115 0.00000 0.00181 0.00177 1.87041 A21 2.12746 0.00038 0.00000 -0.00105 -0.00109 2.12638 A22 2.19614 0.00113 0.00000 0.00240 0.00238 2.19852 A23 1.94651 -0.00084 0.00000 -0.00681 -0.00682 1.93968 A24 2.13861 -0.00029 0.00000 0.00386 0.00385 2.14245 A25 2.04234 -0.00011 0.00000 0.00060 0.00060 2.04295 A26 2.01420 0.00086 0.00000 0.00453 0.00453 2.01873 A27 1.79277 0.00006 0.00000 0.00044 0.00044 1.79320 A28 1.89309 -0.00005 0.00000 -0.00034 -0.00034 1.89275 A29 1.92926 -0.00004 0.00000 -0.00022 -0.00022 1.92903 A30 1.95447 0.00002 0.00000 -0.00009 -0.00009 1.95438 A31 1.95343 0.00001 0.00000 -0.00010 -0.00010 1.95333 A32 1.93523 0.00000 0.00000 0.00030 0.00030 1.93553 A33 1.78952 -0.00026 0.00000 -0.00078 -0.00079 1.78873 A34 1.91720 0.00008 0.00000 0.00322 0.00322 1.92041 A35 1.89011 0.00057 0.00000 -0.00443 -0.00443 1.88568 A36 1.96235 -0.00007 0.00000 0.00082 0.00081 1.96317 A37 1.95750 -0.00024 0.00000 -0.00363 -0.00364 1.95386 A38 1.93998 -0.00006 0.00000 0.00429 0.00429 1.94427 D1 0.50572 0.00089 0.00000 0.00291 0.00321 0.50894 D2 -2.70329 0.00130 0.00000 0.01251 0.01302 -2.69027 D3 -2.74106 -0.00054 0.00000 0.01049 0.01067 -2.73039 D4 0.33311 -0.00014 0.00000 0.02010 0.02048 0.35359 D5 2.80648 0.00056 0.00000 0.01282 0.01300 2.81948 D6 0.67705 0.00111 0.00000 0.02586 0.02632 0.70338 D7 -2.06642 -0.00178 0.00000 -0.01892 -0.01867 -2.08509 D8 -0.23276 0.00204 0.00000 0.00334 0.00376 -0.22900 D9 -2.36218 0.00260 0.00000 0.01639 0.01708 -2.34510 D10 1.17753 -0.00030 0.00000 -0.02840 -0.02792 1.14961 D11 1.04180 0.00248 0.00000 -0.01698 -0.01727 1.02454 D12 -0.21618 -0.00363 0.00000 -0.02348 -0.02411 -0.24029 D13 -2.51716 -0.00058 0.00000 -0.02230 -0.02256 -2.53972 D14 -2.16264 0.00289 0.00000 -0.01003 -0.00977 -2.17241 D15 2.86256 -0.00321 0.00000 -0.01654 -0.01662 2.84595 D16 0.56159 -0.00017 0.00000 -0.01535 -0.01507 0.54652 D17 0.22060 0.00000 0.00000 0.00848 0.00851 0.22911 D18 2.20489 0.00005 0.00000 0.01835 0.01854 2.22343 D19 -2.03503 0.00153 0.00000 0.02099 0.02058 -2.01445 D20 -1.97087 -0.00029 0.00000 -0.00747 -0.00738 -1.97825 D21 0.01342 -0.00024 0.00000 0.00240 0.00265 0.01607 D22 2.05668 0.00125 0.00000 0.00505 0.00469 2.06137 D23 2.23729 -0.00029 0.00000 -0.00566 -0.00562 2.23167 D24 -2.06160 -0.00024 0.00000 0.00421 0.00441 -2.05719 D25 -0.01834 0.00124 0.00000 0.00686 0.00645 -0.01189 D26 1.58105 0.00274 0.00000 -0.27245 -0.27260 1.30845 D27 -1.56347 0.00255 0.00000 -0.25636 -0.25651 -1.81998 D28 -1.94932 0.00039 0.00000 -0.27259 -0.27257 -2.22190 D29 1.18934 0.00019 0.00000 -0.25650 -0.25648 0.93286 D30 -0.08641 -0.00305 0.00000 -0.28208 -0.28194 -0.36835 D31 3.05226 -0.00324 0.00000 -0.26599 -0.26585 2.78640 D32 -2.99835 0.00443 0.00000 0.09224 0.09168 -2.90667 D33 0.20906 0.00439 0.00000 0.10149 0.10092 0.30998 D34 -1.71890 -0.00442 0.00000 0.02165 0.02192 -1.69698 D35 1.48851 -0.00446 0.00000 0.03090 0.03117 1.51967 D36 0.52096 0.00036 0.00000 0.03986 0.04015 0.56111 D37 -2.55482 0.00032 0.00000 0.04911 0.04940 -2.50542 D38 3.12783 0.00011 0.00000 -0.01461 -0.01461 3.11322 D39 -0.01637 -0.00006 0.00000 -0.00032 -0.00032 -0.01668 D40 -2.95418 -0.00042 0.00000 0.04513 0.04513 -2.90905 D41 0.25070 -0.00052 0.00000 0.05407 0.05407 0.30477 D42 2.83305 0.00003 0.00000 -0.00888 -0.00888 2.82416 D43 -1.37875 0.00006 0.00000 -0.00892 -0.00892 -1.38767 D44 0.74638 0.00001 0.00000 -0.00890 -0.00890 0.73748 D45 -3.13724 0.00031 0.00000 0.03288 0.03289 -3.10435 D46 -1.04762 0.00013 0.00000 0.03489 0.03489 -1.01273 D47 1.07403 0.00046 0.00000 0.03933 0.03932 1.11336 Item Value Threshold Converged? Maximum Force 0.045933 0.000450 NO RMS Force 0.005775 0.000300 NO Maximum Displacement 0.720889 0.001800 NO RMS Displacement 0.138394 0.001200 NO Predicted change in Energy=-1.537407D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976379 2.200598 0.843253 2 1 0 -1.463208 3.045584 1.297408 3 6 0 0.228236 1.592198 1.161960 4 1 0 0.720622 1.525962 2.118539 5 6 0 0.659862 0.997119 -0.021648 6 1 0 0.837907 1.561299 -0.941866 7 6 0 -1.403390 1.501990 -0.381038 8 1 0 -1.778684 2.081559 -1.236698 9 6 0 1.397631 -0.292659 0.073641 10 6 0 -1.789790 0.081348 -0.511579 11 8 0 1.009106 -1.411709 0.303018 12 8 0 -1.916547 -0.528988 -1.550424 13 8 0 2.732373 -0.015379 -0.142084 14 8 0 -2.089374 -0.465661 0.714003 15 6 0 3.660719 -1.130497 -0.060242 16 1 0 4.545335 -0.747024 -0.579794 17 1 0 3.862681 -1.335941 0.994837 18 1 0 3.244984 -2.013832 -0.557841 19 6 0 -2.188072 -1.919181 0.749317 20 1 0 -2.465984 -2.112075 1.789069 21 1 0 -2.949728 -2.260126 0.042823 22 1 0 -1.198327 -2.334173 0.504178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075760 0.000000 3 C 1.386659 2.234202 0.000000 4 H 2.227398 2.784353 1.077903 0.000000 5 C 2.207647 3.231647 1.393323 2.205395 0.000000 6 H 2.624307 3.537312 2.190602 3.062855 1.093983 7 C 1.472847 2.281105 2.247484 3.280226 2.154313 8 H 2.232501 2.729572 3.165559 4.220525 2.932382 9 C 3.527685 4.563537 2.470751 2.819101 1.488929 10 C 2.643563 3.487948 3.025860 3.912364 2.660726 11 O 4.157254 5.193130 3.220403 3.465436 2.455571 12 O 3.750232 4.592736 4.056667 4.963745 3.362148 13 O 4.431285 5.389297 3.248929 3.396069 2.309753 14 O 2.892128 3.614040 3.131575 3.719591 3.199876 15 C 5.780587 6.748147 4.548493 4.521950 3.678775 16 H 6.418946 7.349173 5.209896 5.203450 4.295399 17 H 5.995548 6.903217 4.670238 4.396104 4.090778 18 H 6.127348 7.155886 5.006190 5.105443 4.004520 19 C 4.295300 5.047249 4.282359 4.712142 4.148484 20 H 4.659683 5.277190 4.623173 4.847507 4.766204 21 H 4.942960 5.651043 5.117843 5.666968 4.862401 22 H 4.552843 5.444369 4.228965 4.603169 3.850567 6 7 8 9 10 6 H 0.000000 7 C 2.311159 0.000000 8 H 2.684053 1.099500 0.000000 9 C 2.186711 3.357561 4.176466 0.000000 10 C 3.046340 1.478028 2.127620 3.262210 0.000000 11 O 3.227665 3.844178 4.727094 1.206581 3.275149 12 O 3.510934 2.399096 2.632942 3.698271 1.211518 13 O 2.591248 4.411807 5.093620 1.380202 4.538264 14 O 3.926759 2.354005 3.223367 3.549534 1.375144 15 C 3.998912 5.716476 6.425609 2.416913 5.601814 16 H 4.382291 6.362774 6.958851 3.246762 6.389417 17 H 4.614551 6.138272 6.963049 2.830815 6.019005 18 H 4.327015 5.830921 6.516925 2.602676 5.453519 19 C 4.912269 3.687524 4.485284 3.994919 2.398041 20 H 5.645120 4.347405 5.216725 4.602227 3.249819 21 H 5.469834 4.089540 4.675334 4.771940 2.671202 22 H 4.627309 3.942309 4.781856 3.330486 2.686323 11 12 13 14 15 11 O 0.000000 12 O 3.574057 0.000000 13 O 2.262190 4.884636 0.000000 14 O 3.265653 2.271895 4.917812 0.000000 15 C 2.691114 5.804167 1.453277 5.839951 0.000000 16 H 3.704872 6.538010 2.003428 6.765533 1.095231 17 H 2.937218 6.366239 2.077034 6.021894 1.093704 18 H 2.470381 5.461812 2.104623 5.698227 1.095774 19 C 3.267821 2.700957 5.350686 1.457295 5.956993 20 H 3.843840 3.736343 5.928609 2.002069 6.474561 21 H 4.057078 2.569580 6.112230 2.100190 6.707063 22 H 2.400867 2.827706 4.609215 2.080703 5.037631 16 17 18 19 20 16 H 0.000000 17 H 1.814470 0.000000 18 H 1.815543 1.803301 0.000000 19 C 6.962704 6.083754 5.588892 0.000000 20 H 7.525521 6.425356 6.175176 1.093402 0.000000 21 H 7.671577 6.940416 6.228637 1.093388 1.818049 22 H 6.056706 5.181796 4.579685 1.100866 1.818578 21 22 21 H 0.000000 22 H 1.812661 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.213939 2.178592 -0.534831 2 1 0 1.794452 3.002125 -0.911737 3 6 0 -0.052962 1.745753 -0.895988 4 1 0 -0.550458 1.828956 -1.848590 5 6 0 -0.549292 1.092598 0.230243 6 1 0 -0.660470 1.582007 1.202311 7 6 0 1.558650 1.320822 0.611766 8 1 0 1.998850 1.768311 1.514472 9 6 0 -1.430719 -0.088956 0.020658 10 6 0 1.779028 -0.140645 0.601056 11 8 0 -1.173794 -1.217745 -0.319435 12 8 0 1.835498 -0.858859 1.575097 13 8 0 -2.724493 0.317229 0.277802 14 8 0 2.012673 -0.597529 -0.674753 15 6 0 -3.775112 -0.671108 0.100595 16 1 0 -4.609285 -0.240792 0.664966 17 1 0 -4.000219 -0.749296 -0.966833 18 1 0 -3.463444 -1.640107 0.506335 19 6 0 1.943346 -2.042553 -0.850271 20 1 0 2.196379 -2.164765 -1.906948 21 1 0 2.661245 -2.535049 -0.188783 22 1 0 0.912599 -2.363179 -0.634247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4016075 0.6702075 0.5463161 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.4855600821 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.002013 0.005619 -0.003442 Ang= -0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.145839113146 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9963 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 -0.013778047 -0.020406008 -0.032770851 2 1 -0.000048369 -0.001236750 -0.002959043 3 6 -0.007868051 0.011359911 0.016127077 4 1 -0.001085585 -0.001105825 0.002168392 5 6 0.006656129 -0.009327349 -0.015539273 6 1 -0.000711363 -0.001676720 -0.001563341 7 6 0.008808790 0.020722187 0.028976097 8 1 0.001418239 0.001840652 0.004330892 9 6 0.002647054 -0.001561717 -0.001733600 10 6 0.002472142 0.002910212 0.002927498 11 8 -0.001037570 0.000617976 -0.000582416 12 8 0.001157497 -0.000953372 0.000796312 13 8 0.000178513 -0.000760523 -0.000375947 14 8 0.002072481 -0.000774319 0.000361936 15 6 0.000008306 0.000191107 -0.000205809 16 1 0.000034248 -0.000055953 0.000016452 17 1 -0.000066697 0.000022786 -0.000006226 18 1 0.000015763 0.000015994 -0.000012319 19 6 -0.000019869 0.000410955 -0.000323377 20 1 -0.000217347 -0.000053845 0.000033499 21 1 0.000032276 -0.000073368 -0.000098579 22 1 -0.000668539 -0.000106032 0.000432625 ------------------------------------------------------------------- Cartesian Forces: Max 0.032770851 RMS 0.007731321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037696320 RMS 0.004704756 Search for a saddle point. Step number 14 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07490 -0.00826 0.00023 0.00051 0.00335 Eigenvalues --- 0.00855 0.01112 0.01283 0.01489 0.01610 Eigenvalues --- 0.01784 0.02542 0.03057 0.03641 0.03664 Eigenvalues --- 0.04094 0.04249 0.04509 0.05044 0.06008 Eigenvalues --- 0.06013 0.06037 0.06048 0.07112 0.08345 Eigenvalues --- 0.08479 0.11308 0.11397 0.12233 0.12974 Eigenvalues --- 0.13524 0.14259 0.14280 0.14842 0.14883 Eigenvalues --- 0.16972 0.18082 0.21615 0.21871 0.25090 Eigenvalues --- 0.25863 0.25899 0.26069 0.26283 0.26329 Eigenvalues --- 0.26754 0.27069 0.27701 0.27714 0.28994 Eigenvalues --- 0.34872 0.36492 0.36805 0.42329 0.43905 Eigenvalues --- 0.50487 0.50725 0.60513 0.91120 0.91631 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 0.64923 -0.28390 -0.26741 -0.23103 -0.21605 D34 A8 D9 A12 D13 1 -0.14656 -0.13105 -0.13002 0.12880 -0.12754 RFO step: Lambda0=1.902828399D-04 Lambda=-1.14223593D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16786475 RMS(Int)= 0.02125408 Iteration 2 RMS(Cart)= 0.04382494 RMS(Int)= 0.00102992 Iteration 3 RMS(Cart)= 0.00169177 RMS(Int)= 0.00046505 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00046505 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03289 -0.00220 0.00000 -0.00160 -0.00160 2.03130 R2 2.62041 0.00111 0.00000 -0.00366 -0.00427 2.61613 R3 2.78328 -0.03770 0.00000 -0.12008 -0.11946 2.66382 R4 2.03694 0.00150 0.00000 -0.00176 -0.00176 2.03518 R5 2.63300 0.01710 0.00000 0.06807 0.06706 2.70006 R6 2.06733 0.00033 0.00000 0.00057 0.00057 2.06790 R7 4.07106 -0.00231 0.00000 -0.05864 -0.05798 4.01309 R8 2.81367 0.00202 0.00000 0.00434 0.00434 2.81801 R9 2.07775 -0.00288 0.00000 -0.01021 -0.01021 2.06755 R10 2.79307 -0.00293 0.00000 0.00192 0.00192 2.79499 R11 2.28011 -0.00035 0.00000 0.00096 0.00096 2.28107 R12 2.60820 0.00014 0.00000 -0.00660 -0.00660 2.60160 R13 2.28944 -0.00032 0.00000 -0.00217 -0.00217 2.28727 R14 2.59865 0.00034 0.00000 0.00482 0.00482 2.60346 R15 2.74630 -0.00015 0.00000 0.00006 0.00006 2.74636 R16 2.75389 -0.00012 0.00000 -0.00311 -0.00311 2.75077 R17 2.06969 0.00000 0.00000 0.00005 0.00005 2.06973 R18 2.06680 -0.00002 0.00000 -0.00021 -0.00021 2.06659 R19 2.07071 -0.00001 0.00000 0.00021 0.00021 2.07092 R20 2.06623 0.00010 0.00000 0.00154 0.00154 2.06777 R21 2.06620 0.00006 0.00000 0.00061 0.00061 2.06681 R22 2.08034 -0.00066 0.00000 -0.00336 -0.00336 2.07697 A1 2.26625 -0.00087 0.00000 0.00160 0.00120 2.26745 A2 2.20470 -0.00548 0.00000 -0.01706 -0.01752 2.18718 A3 1.80781 0.00645 0.00000 0.01544 0.01631 1.82411 A4 2.24947 0.00133 0.00000 0.00810 0.00802 2.25749 A5 1.83512 -0.00503 0.00000 -0.02578 -0.02679 1.80833 A6 2.19706 0.00358 0.00000 0.01494 0.01479 2.21185 A7 2.14685 -0.00130 0.00000 0.00299 0.00325 2.15009 A8 1.31288 -0.00947 0.00000 -0.02121 -0.02079 1.29209 A9 2.05907 0.00633 0.00000 0.03649 0.03626 2.09532 A10 1.46529 0.00185 0.00000 0.04061 0.04044 1.50572 A11 2.00416 -0.00346 0.00000 -0.03640 -0.03640 1.96776 A12 2.32986 0.00385 0.00000 -0.02562 -0.02531 2.30455 A13 1.26067 0.00856 0.00000 0.03855 0.03822 1.29889 A14 2.08958 -0.00382 0.00000 0.00000 -0.00071 2.08887 A15 2.22071 -0.00284 0.00000 -0.07548 -0.07489 2.14582 A16 2.18985 -0.00188 0.00000 0.01335 0.01381 2.20366 A17 1.61067 -0.00761 0.00000 -0.08469 -0.08503 1.52564 A18 1.92697 0.00627 0.00000 0.07457 0.07481 2.00178 A19 2.28632 -0.00212 0.00000 -0.01963 -0.01972 2.26660 A20 1.87041 0.00165 0.00000 0.01177 0.01167 1.88208 A21 2.12638 0.00048 0.00000 0.00815 0.00806 2.13443 A22 2.19852 0.00139 0.00000 0.02485 0.02483 2.22335 A23 1.93968 -0.00081 0.00000 -0.01732 -0.01735 1.92234 A24 2.14245 -0.00054 0.00000 -0.00662 -0.00665 2.13580 A25 2.04295 0.00023 0.00000 0.00180 0.00180 2.04475 A26 2.01873 0.00103 0.00000 0.00718 0.00718 2.02591 A27 1.79320 0.00013 0.00000 0.00071 0.00071 1.79392 A28 1.89275 -0.00011 0.00000 -0.00063 -0.00063 1.89211 A29 1.92903 0.00000 0.00000 -0.00041 -0.00041 1.92862 A30 1.95438 0.00001 0.00000 0.00013 0.00013 1.95451 A31 1.95333 -0.00003 0.00000 -0.00018 -0.00018 1.95315 A32 1.93553 0.00001 0.00000 0.00036 0.00036 1.93589 A33 1.78873 -0.00006 0.00000 -0.00117 -0.00117 1.78756 A34 1.92041 -0.00003 0.00000 0.00446 0.00445 1.92487 A35 1.88568 0.00065 0.00000 0.00181 0.00180 1.88748 A36 1.96317 -0.00016 0.00000 -0.00231 -0.00231 1.96086 A37 1.95386 -0.00021 0.00000 -0.00350 -0.00350 1.95036 A38 1.94427 -0.00014 0.00000 0.00094 0.00093 1.94521 D1 0.50894 0.00053 0.00000 0.03141 0.03119 0.54012 D2 -2.69027 -0.00174 0.00000 -0.01934 -0.01954 -2.70981 D3 -2.73039 0.00148 0.00000 0.03038 0.03017 -2.70022 D4 0.35359 -0.00079 0.00000 -0.02038 -0.02056 0.33303 D5 2.81948 0.00039 0.00000 0.00505 0.00552 2.82500 D6 0.70338 -0.00161 0.00000 -0.02858 -0.02895 0.67443 D7 -2.08509 -0.00132 0.00000 -0.04059 -0.04110 -2.12619 D8 -0.22900 -0.00083 0.00000 0.00474 0.00521 -0.22379 D9 -2.34510 -0.00282 0.00000 -0.02888 -0.02925 -2.37435 D10 1.14961 -0.00253 0.00000 -0.04090 -0.04141 1.10821 D11 1.02454 -0.00076 0.00000 0.05469 0.05465 1.07919 D12 -0.24029 0.00347 0.00000 0.02011 0.02001 -0.22028 D13 -2.53972 0.00284 0.00000 0.05500 0.05524 -2.48448 D14 -2.17241 -0.00302 0.00000 0.00570 0.00548 -2.16694 D15 2.84595 0.00121 0.00000 -0.02888 -0.02916 2.81679 D16 0.54652 0.00058 0.00000 0.00601 0.00607 0.55259 D17 0.22911 -0.00037 0.00000 -0.01066 -0.01087 0.21825 D18 2.22343 0.00045 0.00000 0.01349 0.01349 2.23693 D19 -2.01445 0.00154 0.00000 0.04596 0.04590 -1.96855 D20 -1.97825 -0.00130 0.00000 -0.00433 -0.00445 -1.98270 D21 0.01607 -0.00047 0.00000 0.01983 0.01991 0.03598 D22 2.06137 0.00062 0.00000 0.05229 0.05232 2.11369 D23 2.23167 0.00023 0.00000 0.01658 0.01672 2.24840 D24 -2.05719 0.00105 0.00000 0.04074 0.04108 -2.01611 D25 -0.01189 0.00214 0.00000 0.07320 0.07349 0.06160 D26 1.30845 -0.00273 0.00000 -0.26652 -0.26673 1.04171 D27 -1.81998 -0.00350 0.00000 -0.29242 -0.29252 -2.11250 D28 -2.22190 0.00085 0.00000 -0.25855 -0.25885 -2.48074 D29 0.93286 0.00008 0.00000 -0.28445 -0.28463 0.64823 D30 -0.36835 0.00280 0.00000 -0.25493 -0.25460 -0.62295 D31 2.78640 0.00203 0.00000 -0.28084 -0.28038 2.50602 D32 -2.90667 -0.00204 0.00000 0.10360 0.10210 -2.80457 D33 0.30998 -0.00261 0.00000 0.09067 0.08911 0.39909 D34 -1.69698 0.00355 0.00000 0.10385 0.10601 -1.59097 D35 1.51967 0.00297 0.00000 0.09093 0.09302 1.61269 D36 0.56111 -0.00024 0.00000 0.10196 0.10139 0.66250 D37 -2.50542 -0.00082 0.00000 0.08903 0.08839 -2.41702 D38 3.11322 0.00051 0.00000 0.01662 0.01682 3.13003 D39 -0.01668 -0.00015 0.00000 -0.00613 -0.00633 -0.02302 D40 -2.90905 -0.00077 0.00000 -0.02740 -0.02750 -2.93655 D41 0.30477 -0.00142 0.00000 -0.04145 -0.04135 0.26343 D42 2.82416 0.00005 0.00000 -0.00456 -0.00456 2.81960 D43 -1.38767 0.00007 0.00000 -0.00434 -0.00434 -1.39201 D44 0.73748 0.00001 0.00000 -0.00456 -0.00456 0.73292 D45 -3.10435 0.00045 0.00000 0.07971 0.07971 -3.02465 D46 -1.01273 0.00021 0.00000 0.07846 0.07845 -0.93428 D47 1.11336 0.00044 0.00000 0.08348 0.08348 1.19684 Item Value Threshold Converged? Maximum Force 0.037696 0.000450 NO RMS Force 0.004705 0.000300 NO Maximum Displacement 0.807392 0.001800 NO RMS Displacement 0.198454 0.001200 NO Predicted change in Energy=-8.836072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101999 2.172178 0.810687 2 1 0 -1.684001 2.982081 1.211654 3 6 0 0.075239 1.609889 1.273824 4 1 0 0.434406 1.513277 2.284531 5 6 0 0.660019 1.040496 0.101082 6 1 0 0.957463 1.634185 -0.768702 7 6 0 -1.339054 1.530486 -0.421832 8 1 0 -1.655558 2.119948 -1.287518 9 6 0 1.379964 -0.262853 0.183007 10 6 0 -1.594087 0.078122 -0.536611 11 8 0 0.979917 -1.347236 0.531064 12 8 0 -1.489294 -0.610509 -1.526459 13 8 0 2.673366 -0.057538 -0.241586 14 8 0 -2.063312 -0.417187 0.660275 15 6 0 3.565552 -1.204690 -0.229202 16 1 0 4.373105 -0.890890 -0.899256 17 1 0 3.918757 -1.356488 0.794590 18 1 0 3.048976 -2.096727 -0.601200 19 6 0 -2.106630 -1.867280 0.779705 20 1 0 -2.616649 -2.009413 1.737299 21 1 0 -2.663361 -2.300164 -0.056276 22 1 0 -1.072845 -2.239273 0.809758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074915 0.000000 3 C 1.384397 2.231973 0.000000 4 H 2.228656 2.792149 1.076969 0.000000 5 C 2.211097 3.239993 1.428810 2.245411 0.000000 6 H 2.650526 3.565945 2.225044 3.100070 1.094287 7 C 1.409634 2.212327 2.209475 3.235716 2.123634 8 H 2.170626 2.643849 3.133096 4.182766 2.907803 9 C 3.533199 4.579912 2.529693 2.909488 1.491225 10 C 2.538195 3.390795 2.900109 3.759427 2.532550 11 O 4.098639 5.128611 3.180365 3.399230 2.447139 12 O 3.654531 4.521269 3.901220 4.768095 3.161369 13 O 4.509134 5.507979 3.439046 3.723126 2.318764 14 O 2.766146 3.464523 3.009798 3.550140 3.139120 15 C 5.854113 6.867526 4.728976 4.848739 3.686742 16 H 6.502542 7.492955 5.426585 5.606235 4.303247 17 H 6.136752 7.098452 4.878696 4.753543 4.104370 18 H 6.119442 7.175082 5.108603 5.309948 4.005307 19 C 4.162627 4.886869 4.134659 4.488822 4.070631 20 H 4.542960 5.105012 4.534360 4.692307 4.766100 21 H 4.815737 5.519864 4.955563 5.442230 4.714830 22 H 4.411548 5.272340 4.043452 4.304462 3.776497 6 7 8 9 10 6 H 0.000000 7 C 2.324879 0.000000 8 H 2.707953 1.094099 0.000000 9 C 2.164027 3.312846 4.129718 0.000000 10 C 2.997600 1.479046 2.176394 3.078813 0.000000 11 O 3.252503 3.816664 4.719570 1.207091 3.130028 12 O 3.405799 2.413842 2.745930 3.357943 1.210369 13 O 2.466598 4.319007 4.957318 1.376707 4.279789 14 O 3.921121 2.342848 3.224471 3.479620 1.377694 15 C 3.892609 5.619025 6.279589 2.415319 5.325596 16 H 4.249666 6.222520 6.749864 3.244167 6.056226 17 H 4.489685 6.120365 6.891572 2.831173 5.849927 18 H 4.280443 5.695933 6.354842 2.600707 5.127589 19 C 4.903722 3.684790 4.513852 3.884143 2.404158 20 H 5.685959 4.338777 5.208152 4.630250 3.251785 21 H 5.394165 4.069558 4.697767 4.533913 2.651474 22 H 4.649448 3.974766 4.872466 3.211748 2.730334 11 12 13 14 15 11 O 0.000000 12 O 3.297450 0.000000 13 O 2.264526 4.391402 0.000000 14 O 3.184797 2.269069 4.835165 0.000000 15 C 2.698857 5.252370 1.453309 5.752864 0.000000 16 H 3.710497 5.902518 2.004026 6.639578 1.095256 17 H 2.950645 5.932180 2.076518 6.056854 1.093593 18 H 2.474826 4.864241 2.104447 5.526994 1.095884 19 C 3.139911 2.697957 5.212155 1.455647 5.799186 20 H 3.850814 3.725585 5.975790 2.000337 6.537149 21 H 3.811367 2.528796 5.791750 2.102166 6.326872 22 H 2.255490 2.878231 4.460873 2.079271 4.864619 16 17 18 19 20 16 H 0.000000 17 H 1.814478 0.000000 18 H 1.815543 1.803525 0.000000 19 C 6.764555 6.047016 5.342267 0.000000 20 H 7.553753 6.635250 6.129887 1.094216 0.000000 21 H 7.225546 6.703638 5.741875 1.093710 1.817589 22 H 5.864916 5.069085 4.358960 1.099087 1.815627 21 22 21 H 0.000000 22 H 1.812032 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.513784 2.034142 -0.430527 2 1 0 2.245751 2.762479 -0.729180 3 6 0 0.277633 1.740099 -0.980095 4 1 0 -0.048293 1.809700 -2.004200 5 6 0 -0.448701 1.171390 0.111008 6 1 0 -0.675262 1.719762 1.030476 7 6 0 1.580463 1.241737 0.733395 8 1 0 1.957182 1.676552 1.664024 9 6 0 -1.381696 0.032439 -0.125770 10 6 0 1.571658 -0.236937 0.701411 11 8 0 -1.163094 -1.066204 -0.575509 12 8 0 1.304515 -0.990148 1.610422 13 8 0 -2.636409 0.422811 0.284874 14 8 0 1.998745 -0.687396 -0.528517 15 6 0 -3.714472 -0.539304 0.129243 16 1 0 -4.483066 -0.153916 0.807716 17 1 0 -4.043637 -0.523496 -0.913517 18 1 0 -3.379075 -1.541694 0.418524 19 6 0 1.792365 -2.102819 -0.798506 20 1 0 2.311010 -2.238513 -1.752394 21 1 0 2.227431 -2.708805 0.001307 22 1 0 0.711700 -2.279062 -0.893871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4022896 0.7111671 0.5810840 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.7478182093 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999044 -0.005517 0.025632 0.034990 Ang= -5.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.148858770313 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9962 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 -0.000243132 0.008441591 0.007094436 2 1 0.000586208 0.002066151 0.000999309 3 6 0.006553390 -0.005199147 -0.003117041 4 1 0.000348959 -0.000703002 -0.000443764 5 6 0.001971776 0.002439036 0.006628033 6 1 -0.001882155 0.001483175 0.000475719 7 6 -0.002661365 -0.004099915 -0.007251810 8 1 -0.000895719 -0.002073726 -0.001302668 9 6 -0.001679020 0.002125692 0.000779030 10 6 -0.003150551 -0.003375292 -0.003225049 11 8 0.001603527 -0.001051184 0.001199904 12 8 -0.000341981 -0.000088309 -0.001315523 13 8 0.000634497 0.000043659 -0.000093981 14 8 0.000404281 0.000405973 0.000179633 15 6 -0.000126926 -0.000092146 -0.000184632 16 1 -0.000037817 -0.000010488 -0.000006343 17 1 -0.000041113 0.000034787 0.000054587 18 1 -0.000033493 -0.000032443 -0.000088970 19 6 -0.001369582 -0.000200702 0.000459956 20 1 -0.000226298 0.000010252 -0.000272516 21 1 0.000231958 0.000014499 -0.000129381 22 1 0.000354556 -0.000138461 -0.000438927 ------------------------------------------------------------------- Cartesian Forces: Max 0.008441591 RMS 0.002464698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011739929 RMS 0.002116489 Search for a saddle point. Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07466 -0.00366 0.00024 0.00050 0.00340 Eigenvalues --- 0.00846 0.01113 0.01290 0.01488 0.01619 Eigenvalues --- 0.01787 0.02552 0.03091 0.03663 0.03738 Eigenvalues --- 0.04096 0.04306 0.04546 0.05118 0.06008 Eigenvalues --- 0.06013 0.06037 0.06048 0.07558 0.08319 Eigenvalues --- 0.08504 0.11319 0.11398 0.12398 0.13043 Eigenvalues --- 0.13529 0.14261 0.14283 0.14842 0.14884 Eigenvalues --- 0.16974 0.18088 0.21616 0.21874 0.25138 Eigenvalues --- 0.25863 0.25899 0.26179 0.26283 0.26329 Eigenvalues --- 0.26771 0.27089 0.27701 0.27714 0.29051 Eigenvalues --- 0.35380 0.36553 0.37078 0.42608 0.44074 Eigenvalues --- 0.50499 0.50728 0.60685 0.91123 0.91638 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64925 0.28335 0.26430 0.23019 0.21638 D34 D9 A8 A16 A12 1 0.14077 0.13314 0.12863 -0.12736 -0.12690 RFO step: Lambda0=7.004283519D-05 Lambda=-5.69379825D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.24329713 RMS(Int)= 0.02362636 Iteration 2 RMS(Cart)= 0.05091840 RMS(Int)= 0.00151350 Iteration 3 RMS(Cart)= 0.00203168 RMS(Int)= 0.00055275 Iteration 4 RMS(Cart)= 0.00000326 RMS(Int)= 0.00055275 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03130 0.00161 0.00000 0.00329 0.00329 2.03458 R2 2.61613 0.00351 0.00000 0.00889 0.00819 2.62432 R3 2.66382 0.01174 0.00000 0.02350 0.02390 2.68772 R4 2.03518 -0.00024 0.00000 -0.00070 -0.00070 2.03447 R5 2.70006 -0.00643 0.00000 -0.02337 -0.02424 2.67582 R6 2.06790 -0.00009 0.00000 0.00349 0.00349 2.07139 R7 4.01309 0.00510 0.00000 -0.02962 -0.02884 3.98425 R8 2.81801 -0.00064 0.00000 -0.00496 -0.00496 2.81304 R9 2.06755 0.00017 0.00000 0.00427 0.00427 2.07182 R10 2.79499 0.00439 0.00000 0.01159 0.01159 2.80658 R11 2.28107 0.00076 0.00000 0.00064 0.00064 2.28171 R12 2.60160 0.00046 0.00000 0.00509 0.00509 2.60669 R13 2.28727 0.00110 0.00000 0.00196 0.00196 2.28922 R14 2.60346 0.00000 0.00000 -0.00957 -0.00957 2.59390 R15 2.74636 -0.00007 0.00000 -0.00012 -0.00012 2.74624 R16 2.75077 0.00031 0.00000 0.00194 0.00194 2.75272 R17 2.06973 -0.00003 0.00000 -0.00036 -0.00036 2.06937 R18 2.06659 0.00003 0.00000 0.00065 0.00065 2.06724 R19 2.07092 0.00007 0.00000 0.00018 0.00018 2.07110 R20 2.06777 -0.00013 0.00000 -0.00085 -0.00085 2.06692 R21 2.06681 -0.00002 0.00000 0.00007 0.00007 2.06689 R22 2.07697 0.00037 0.00000 0.00065 0.00065 2.07762 A1 2.26745 -0.00099 0.00000 -0.00503 -0.00546 2.26199 A2 2.18718 0.00190 0.00000 0.01661 0.01611 2.20329 A3 1.82411 -0.00098 0.00000 -0.01407 -0.01348 1.81064 A4 2.25749 0.00056 0.00000 0.00644 0.00667 2.26417 A5 1.80833 0.00070 0.00000 -0.00924 -0.00985 1.79848 A6 2.21185 -0.00105 0.00000 0.00490 0.00510 2.21695 A7 2.15009 -0.00036 0.00000 -0.02850 -0.02838 2.12171 A8 1.29209 0.00360 0.00000 0.01406 0.01430 1.30639 A9 2.09532 -0.00246 0.00000 -0.00536 -0.00582 2.08950 A10 1.50572 -0.00224 0.00000 -0.03924 -0.03923 1.46649 A11 1.96776 0.00211 0.00000 0.02865 0.02884 1.99660 A12 2.30455 -0.00002 0.00000 0.02389 0.02357 2.32811 A13 1.29889 -0.00394 0.00000 -0.00501 -0.00626 1.29263 A14 2.08887 0.00102 0.00000 -0.00626 -0.00664 2.08223 A15 2.14582 0.00431 0.00000 0.06162 0.06004 2.20587 A16 2.20366 0.00007 0.00000 -0.03368 -0.03299 2.17067 A17 1.52564 0.00644 0.00000 0.10739 0.10576 1.63140 A18 2.00178 -0.00547 0.00000 -0.06960 -0.06851 1.93327 A19 2.26660 0.00229 0.00000 0.01938 0.01936 2.28596 A20 1.88208 -0.00081 0.00000 -0.00945 -0.00947 1.87261 A21 2.13443 -0.00148 0.00000 -0.00980 -0.00982 2.12461 A22 2.22335 -0.00117 0.00000 -0.00617 -0.00630 2.21704 A23 1.92234 0.00100 0.00000 -0.00628 -0.00642 1.91591 A24 2.13580 0.00009 0.00000 0.01075 0.01060 2.14640 A25 2.04475 -0.00045 0.00000 -0.00313 -0.00313 2.04162 A26 2.02591 -0.00053 0.00000 0.00558 0.00558 2.03149 A27 1.79392 0.00000 0.00000 -0.00009 -0.00009 1.79383 A28 1.89211 -0.00008 0.00000 0.00057 0.00057 1.89269 A29 1.92862 -0.00002 0.00000 -0.00104 -0.00104 1.92759 A30 1.95451 0.00006 0.00000 0.00138 0.00138 1.95588 A31 1.95315 -0.00002 0.00000 -0.00029 -0.00029 1.95285 A32 1.93589 0.00006 0.00000 -0.00050 -0.00050 1.93539 A33 1.78756 0.00018 0.00000 0.00120 0.00120 1.78876 A34 1.92487 -0.00021 0.00000 0.00037 0.00037 1.92524 A35 1.88748 -0.00005 0.00000 -0.00024 -0.00024 1.88724 A36 1.96086 -0.00001 0.00000 0.00049 0.00049 1.96135 A37 1.95036 0.00042 0.00000 0.00403 0.00402 1.95439 A38 1.94521 -0.00031 0.00000 -0.00531 -0.00531 1.93990 D1 0.54012 0.00045 0.00000 0.04292 0.04265 0.58277 D2 -2.70981 0.00245 0.00000 0.06361 0.06349 -2.64632 D3 -2.70022 -0.00024 0.00000 0.01633 0.01637 -2.68385 D4 0.33303 0.00176 0.00000 0.03702 0.03722 0.37024 D5 2.82500 -0.00138 0.00000 -0.05136 -0.05158 2.77342 D6 0.67443 0.00046 0.00000 -0.00982 -0.01046 0.66397 D7 -2.12619 0.00200 0.00000 0.05414 0.05464 -2.07155 D8 -0.22379 -0.00054 0.00000 -0.02489 -0.02498 -0.24876 D9 -2.37435 0.00131 0.00000 0.01665 0.01614 -2.35821 D10 1.10821 0.00285 0.00000 0.08061 0.08124 1.18945 D11 1.07919 -0.00165 0.00000 -0.05370 -0.05386 1.02533 D12 -0.22028 -0.00167 0.00000 -0.02751 -0.02791 -0.24818 D13 -2.48448 -0.00322 0.00000 -0.06188 -0.06193 -2.54641 D14 -2.16694 0.00040 0.00000 -0.03357 -0.03361 -2.20055 D15 2.81679 0.00039 0.00000 -0.00737 -0.00766 2.80913 D16 0.55259 -0.00117 0.00000 -0.04175 -0.04168 0.51091 D17 0.21825 0.00118 0.00000 0.02685 0.02721 0.24546 D18 2.23693 -0.00023 0.00000 0.01422 0.01426 2.25118 D19 -1.96855 -0.00202 0.00000 -0.00014 -0.00123 -1.96979 D20 -1.98270 0.00171 0.00000 0.04592 0.04644 -1.93626 D21 0.03598 0.00030 0.00000 0.03329 0.03348 0.06947 D22 2.11369 -0.00149 0.00000 0.01893 0.01799 2.13169 D23 2.24840 0.00096 0.00000 0.03478 0.03555 2.28395 D24 -2.01611 -0.00045 0.00000 0.02215 0.02260 -1.99351 D25 0.06160 -0.00224 0.00000 0.00779 0.00711 0.06871 D26 1.04171 0.00100 0.00000 -0.26522 -0.26509 0.77662 D27 -2.11250 0.00130 0.00000 -0.25311 -0.25292 -2.36542 D28 -2.48074 -0.00085 0.00000 -0.28479 -0.28501 -2.76575 D29 0.64823 -0.00055 0.00000 -0.27268 -0.27284 0.37539 D30 -0.62295 -0.00203 0.00000 -0.29711 -0.29711 -0.92006 D31 2.50602 -0.00172 0.00000 -0.28500 -0.28494 2.22108 D32 -2.80457 -0.00020 0.00000 0.02367 0.02234 -2.78223 D33 0.39909 0.00124 0.00000 0.05411 0.05269 0.45179 D34 -1.59097 -0.00172 0.00000 0.07575 0.07798 -1.51299 D35 1.61269 -0.00027 0.00000 0.10619 0.10833 1.72103 D36 0.66250 0.00022 0.00000 0.07492 0.07415 0.73665 D37 -2.41702 0.00166 0.00000 0.10536 0.10450 -2.31252 D38 3.13003 0.00021 0.00000 0.02380 0.02389 -3.12926 D39 -0.02302 0.00052 0.00000 0.03505 0.03495 0.01194 D40 -2.93655 -0.00204 0.00000 -0.12390 -0.12402 -3.06058 D41 0.26343 -0.00062 0.00000 -0.09459 -0.09447 0.16896 D42 2.81960 0.00001 0.00000 0.00974 0.00974 2.82934 D43 -1.39201 0.00004 0.00000 0.01152 0.01152 -1.38049 D44 0.73292 0.00006 0.00000 0.01063 0.01063 0.74355 D45 -3.02465 0.00028 0.00000 0.07258 0.07258 -2.95207 D46 -0.93428 0.00027 0.00000 0.07399 0.07399 -0.86029 D47 1.19684 -0.00027 0.00000 0.06752 0.06752 1.26436 Item Value Threshold Converged? Maximum Force 0.011740 0.000450 NO RMS Force 0.002116 0.000300 NO Maximum Displacement 1.027273 0.001800 NO RMS Displacement 0.255328 0.001200 NO Predicted change in Energy=-4.317542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051555 2.130807 0.821817 2 1 0 -1.641438 2.966784 1.157025 3 6 0 0.129439 1.616089 1.340364 4 1 0 0.469692 1.568172 2.360654 5 6 0 0.755239 1.046074 0.205258 6 1 0 1.002162 1.648219 -0.676760 7 6 0 -1.237960 1.399915 -0.383973 8 1 0 -1.528105 1.934538 -1.296112 9 6 0 1.573350 -0.188432 0.355631 10 6 0 -1.556319 -0.046300 -0.497375 11 8 0 1.362589 -1.208431 0.966423 12 8 0 -1.384868 -0.757486 -1.462943 13 8 0 2.731621 -0.003692 -0.370331 14 8 0 -2.201043 -0.470271 0.637834 15 6 0 3.684966 -1.100482 -0.380954 16 1 0 4.315497 -0.864979 -1.244745 17 1 0 4.247871 -1.078835 0.556790 18 1 0 3.165670 -2.057874 -0.503022 19 6 0 -2.488842 -1.895563 0.725101 20 1 0 -3.160259 -1.948947 1.586887 21 1 0 -2.965016 -2.243767 -0.195932 22 1 0 -1.542717 -2.425125 0.907196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076654 0.000000 3 C 1.388730 2.234725 0.000000 4 H 2.235793 2.803874 1.076596 0.000000 5 C 2.195744 3.215439 1.415983 2.236035 0.000000 6 H 2.587735 3.477068 2.198059 3.084771 1.096131 7 C 1.422280 2.234401 2.211300 3.236876 2.108374 8 H 2.179735 2.663880 3.130474 4.182984 2.873524 9 C 3.533599 4.575203 2.512146 2.885106 1.488598 10 C 2.595159 3.438453 2.997099 3.857405 2.651467 11 O 4.123046 5.147128 3.104579 3.232750 2.455818 12 O 3.697764 4.560729 3.973099 4.844375 3.258187 13 O 4.504411 5.502744 3.510202 3.878834 2.310714 14 O 2.849698 3.520804 3.205868 3.775736 3.350526 15 C 5.858541 6.875944 4.794212 4.997610 3.678946 16 H 6.484647 7.479036 5.510133 5.805974 4.293026 17 H 6.201286 7.170165 4.983782 4.953302 4.103326 18 H 6.089764 7.149212 5.110262 5.349500 3.993286 19 C 4.276307 4.954500 4.423307 4.839981 4.409936 20 H 4.655787 5.162946 4.857198 5.113256 5.119588 21 H 4.882012 5.543662 5.180188 5.732733 4.982400 22 H 4.583126 5.398596 4.394901 4.701994 4.221676 6 7 8 9 10 6 H 0.000000 7 C 2.272779 0.000000 8 H 2.620654 1.096359 0.000000 9 C 2.182973 3.312601 4.105397 0.000000 10 C 3.073988 1.485177 2.136000 3.246945 0.000000 11 O 3.315178 3.922996 4.832539 1.207430 3.466018 12 O 3.478995 2.416637 2.700989 3.518819 1.211405 13 O 2.411170 4.210448 4.770647 1.379398 4.290034 14 O 4.059147 2.338635 3.158496 3.795407 1.372631 15 C 3.852310 5.521521 6.101227 2.415225 5.347516 16 H 4.197257 6.059006 6.479786 3.246273 5.975535 17 H 4.415098 6.092912 6.773150 2.826012 5.988824 18 H 4.294890 5.600218 6.212880 2.601458 5.132606 19 C 5.168241 3.695257 4.435988 4.421789 2.404957 20 H 5.948903 4.335251 5.104612 5.198314 3.246049 21 H 5.578284 4.036645 4.553388 5.012524 2.627576 22 H 5.057416 4.048571 4.884817 3.875164 2.762573 11 12 13 14 15 11 O 0.000000 12 O 3.695090 0.000000 13 O 2.261096 4.325215 0.000000 14 O 3.654083 2.271981 5.056210 0.000000 15 C 2.687101 5.195340 1.453247 6.006679 0.000000 16 H 3.704981 5.705552 2.003766 6.794496 1.095064 17 H 2.917095 5.992523 2.077136 6.478071 1.093935 18 H 2.476272 4.829064 2.103728 5.711711 1.095979 19 C 3.919683 2.702132 5.659716 1.456675 6.322295 20 H 4.624878 3.724656 6.506072 2.001820 7.172823 21 H 4.599039 2.512214 6.123727 2.103357 6.750081 22 H 3.150342 2.902326 5.075961 2.080241 5.544608 16 17 18 19 20 16 H 0.000000 17 H 1.815443 0.000000 18 H 1.815283 1.803573 0.000000 19 C 7.158312 6.788128 5.788622 0.000000 20 H 8.067221 7.529846 6.663104 1.093766 0.000000 21 H 7.483778 7.345025 6.141187 1.093750 1.817548 22 H 6.433006 5.955349 4.928742 1.099431 1.818012 21 22 21 H 0.000000 22 H 1.809065 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.294189 2.159152 -0.290357 2 1 0 1.958129 2.986708 -0.473443 3 6 0 0.107974 1.818273 -0.926961 4 1 0 -0.181944 1.945559 -1.955944 5 6 0 -0.614044 1.139655 0.084562 6 1 0 -0.862777 1.624611 1.035589 7 6 0 1.366267 1.248659 0.799911 8 1 0 1.646227 1.621028 1.792366 9 6 0 -1.508559 0.007217 -0.280607 10 6 0 1.575359 -0.218964 0.709820 11 8 0 -1.339320 -0.926486 -1.027229 12 8 0 1.304684 -1.047404 1.551203 13 8 0 -2.686640 0.173737 0.417345 14 8 0 2.245973 -0.522223 -0.448811 15 6 0 -3.714409 -0.835770 0.226259 16 1 0 -4.370262 -0.680086 1.089268 17 1 0 -4.225450 -0.634606 -0.719819 18 1 0 -3.271044 -1.838065 0.225523 19 6 0 2.436411 -1.937695 -0.735299 20 1 0 3.145763 -1.917204 -1.567600 21 1 0 2.838830 -2.451814 0.142214 22 1 0 1.465829 -2.360281 -1.032183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3808772 0.6504670 0.5453378 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.5697192087 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998515 -0.029923 0.010876 -0.044207 Ang= -6.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.149420399625 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9962 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 -0.001018747 -0.000524587 0.001739035 2 1 0.000183289 -0.000362637 -0.000409109 3 6 -0.002666896 0.001884529 0.003264278 4 1 -0.000043555 -0.000385213 0.000181271 5 6 0.001730124 -0.002181446 -0.001228515 6 1 0.001518755 -0.001135462 -0.000873978 7 6 -0.001290026 -0.000640752 -0.002406697 8 1 -0.000153559 0.001108397 -0.000525959 9 6 -0.000421817 -0.000075260 -0.001738122 10 6 0.002045474 0.002229880 -0.000895374 11 8 -0.001544925 0.001286873 0.000318636 12 8 0.000223835 0.000236990 0.002464346 13 8 0.000503578 -0.000525781 -0.000796060 14 8 0.000998037 -0.001698212 0.001099633 15 6 -0.000052251 0.000291631 0.000130746 16 1 0.000017317 -0.000003904 0.000022551 17 1 -0.000070987 -0.000028417 -0.000103764 18 1 0.000012629 0.000048745 -0.000024687 19 6 0.001771291 0.000284157 0.000121245 20 1 -0.000191919 -0.000125327 0.000136247 21 1 -0.000096949 -0.000218552 -0.000237401 22 1 -0.001452698 0.000534348 -0.000238321 ------------------------------------------------------------------- Cartesian Forces: Max 0.003264278 RMS 0.001134339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004565875 RMS 0.001112552 Search for a saddle point. Step number 16 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07481 -0.00049 0.00024 0.00051 0.00360 Eigenvalues --- 0.00864 0.01116 0.01298 0.01487 0.01615 Eigenvalues --- 0.01791 0.02557 0.03096 0.03664 0.03769 Eigenvalues --- 0.04136 0.04347 0.04582 0.05201 0.06008 Eigenvalues --- 0.06013 0.06038 0.06048 0.07919 0.08281 Eigenvalues --- 0.08584 0.11330 0.11398 0.12480 0.13185 Eigenvalues --- 0.13522 0.14264 0.14287 0.14844 0.14884 Eigenvalues --- 0.16978 0.18095 0.21615 0.21875 0.25172 Eigenvalues --- 0.25870 0.25899 0.26210 0.26283 0.26332 Eigenvalues --- 0.26794 0.27090 0.27702 0.27715 0.29118 Eigenvalues --- 0.35382 0.36562 0.37090 0.42608 0.44099 Eigenvalues --- 0.50502 0.50728 0.60550 0.91136 0.91657 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64897 0.28754 0.25989 0.23327 0.21242 D34 D9 A8 A12 A16 1 0.14308 0.13188 0.13093 -0.12987 -0.12827 RFO step: Lambda0=3.122371164D-06 Lambda=-1.87713072D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15707559 RMS(Int)= 0.04898094 Iteration 2 RMS(Cart)= 0.10803575 RMS(Int)= 0.00620696 Iteration 3 RMS(Cart)= 0.01210432 RMS(Int)= 0.00018977 Iteration 4 RMS(Cart)= 0.00007832 RMS(Int)= 0.00018632 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03458 -0.00051 0.00000 -0.00372 -0.00372 2.03086 R2 2.62432 0.00034 0.00000 0.00192 0.00179 2.62611 R3 2.68772 0.00069 0.00000 0.01042 0.01048 2.69820 R4 2.03447 0.00018 0.00000 -0.00138 -0.00138 2.03309 R5 2.67582 0.00457 0.00000 0.03165 0.03164 2.70746 R6 2.07139 0.00042 0.00000 -0.00016 -0.00016 2.07123 R7 3.98425 -0.00137 0.00000 -0.02297 -0.02291 3.96134 R8 2.81304 -0.00190 0.00000 -0.00491 -0.00491 2.80813 R9 2.07182 0.00102 0.00000 0.00078 0.00078 2.07260 R10 2.80658 -0.00210 0.00000 -0.00316 -0.00316 2.80342 R11 2.28171 -0.00066 0.00000 0.00217 0.00217 2.28388 R12 2.60669 0.00072 0.00000 -0.00244 -0.00244 2.60424 R13 2.28922 -0.00207 0.00000 -0.00215 -0.00215 2.28708 R14 2.59390 0.00062 0.00000 0.00555 0.00555 2.59945 R15 2.74624 -0.00029 0.00000 -0.00145 -0.00145 2.74479 R16 2.75272 -0.00048 0.00000 -0.00280 -0.00280 2.74991 R17 2.06937 -0.00001 0.00000 0.00011 0.00011 2.06948 R18 2.06724 -0.00013 0.00000 -0.00061 -0.00061 2.06663 R19 2.07110 -0.00005 0.00000 -0.00021 -0.00021 2.07089 R20 2.06692 0.00023 0.00000 0.00146 0.00146 2.06838 R21 2.06689 0.00031 0.00000 0.00281 0.00281 2.06970 R22 2.07762 -0.00155 0.00000 -0.00904 -0.00904 2.06858 A1 2.26199 0.00092 0.00000 0.00676 0.00666 2.26866 A2 2.20329 0.00010 0.00000 -0.00010 -0.00014 2.20315 A3 1.81064 -0.00096 0.00000 -0.00779 -0.00768 1.80296 A4 2.26417 0.00006 0.00000 0.00829 0.00794 2.27211 A5 1.79848 -0.00004 0.00000 -0.00190 -0.00195 1.79653 A6 2.21695 -0.00013 0.00000 -0.00931 -0.00952 2.20743 A7 2.12171 0.00098 0.00000 0.03016 0.02998 2.15169 A8 1.30639 -0.00060 0.00000 0.00108 0.00100 1.30739 A9 2.08950 0.00052 0.00000 0.00410 0.00350 2.09300 A10 1.46649 0.00132 0.00000 0.04169 0.04114 1.50763 A11 1.99660 -0.00100 0.00000 -0.02375 -0.02344 1.97316 A12 2.32811 -0.00143 0.00000 -0.05445 -0.05443 2.27369 A13 1.29263 0.00185 0.00000 0.01502 0.01490 1.30754 A14 2.08223 -0.00016 0.00000 0.00582 0.00571 2.08794 A15 2.20587 -0.00225 0.00000 -0.02364 -0.02363 2.18223 A16 2.17067 0.00036 0.00000 0.00445 0.00450 2.17517 A17 1.63140 -0.00387 0.00000 -0.04413 -0.04438 1.58701 A18 1.93327 0.00265 0.00000 0.02367 0.02369 1.95696 A19 2.28596 -0.00296 0.00000 -0.02521 -0.02525 2.26071 A20 1.87261 0.00153 0.00000 0.01694 0.01691 1.88951 A21 2.12461 0.00143 0.00000 0.00826 0.00822 2.13284 A22 2.21704 0.00071 0.00000 0.01030 0.01015 2.22720 A23 1.91591 0.00082 0.00000 0.00456 0.00440 1.92032 A24 2.14640 -0.00142 0.00000 -0.01220 -0.01236 2.13404 A25 2.04162 0.00021 0.00000 -0.00137 -0.00137 2.04025 A26 2.03149 -0.00034 0.00000 -0.00207 -0.00207 2.02941 A27 1.79383 0.00002 0.00000 -0.00082 -0.00082 1.79300 A28 1.89269 0.00003 0.00000 0.00397 0.00397 1.89666 A29 1.92759 -0.00003 0.00000 -0.00355 -0.00355 1.92404 A30 1.95588 -0.00001 0.00000 0.00041 0.00040 1.95629 A31 1.95285 -0.00001 0.00000 -0.00054 -0.00055 1.95231 A32 1.93539 0.00000 0.00000 0.00049 0.00050 1.93589 A33 1.78876 0.00012 0.00000 0.00113 0.00113 1.78989 A34 1.92524 0.00008 0.00000 0.00224 0.00224 1.92747 A35 1.88724 0.00034 0.00000 0.00391 0.00390 1.89114 A36 1.96135 -0.00014 0.00000 -0.00373 -0.00374 1.95761 A37 1.95439 -0.00015 0.00000 0.00242 0.00241 1.95680 A38 1.93990 -0.00021 0.00000 -0.00502 -0.00503 1.93488 D1 0.58277 -0.00003 0.00000 0.02708 0.02738 0.61015 D2 -2.64632 -0.00142 0.00000 -0.00902 -0.00900 -2.65532 D3 -2.68385 0.00044 0.00000 0.01715 0.01758 -2.66627 D4 0.37024 -0.00094 0.00000 -0.01895 -0.01879 0.35145 D5 2.77342 0.00076 0.00000 0.00011 0.00034 2.77377 D6 0.66397 -0.00055 0.00000 -0.01226 -0.01227 0.65171 D7 -2.07155 -0.00195 0.00000 -0.03642 -0.03631 -2.10786 D8 -0.24876 0.00023 0.00000 0.00891 0.00897 -0.23980 D9 -2.35821 -0.00109 0.00000 -0.00346 -0.00364 -2.36186 D10 1.18945 -0.00249 0.00000 -0.02762 -0.02769 1.16176 D11 1.02533 0.00114 0.00000 0.04882 0.04877 1.07410 D12 -0.24818 0.00036 0.00000 0.00952 0.00958 -0.23861 D13 -2.54641 0.00226 0.00000 0.07155 0.07173 -2.47467 D14 -2.20055 -0.00018 0.00000 0.01523 0.01539 -2.18516 D15 2.80913 -0.00095 0.00000 -0.02407 -0.02381 2.78532 D16 0.51091 0.00094 0.00000 0.03797 0.03835 0.54925 D17 0.24546 -0.00052 0.00000 -0.01116 -0.01112 0.23434 D18 2.25118 0.00044 0.00000 0.00523 0.00527 2.25645 D19 -1.96979 0.00089 0.00000 0.00197 0.00198 -1.96781 D20 -1.93626 -0.00124 0.00000 -0.02667 -0.02702 -1.96328 D21 0.06947 -0.00027 0.00000 -0.01027 -0.01063 0.05884 D22 2.13169 0.00017 0.00000 -0.01353 -0.01392 2.11777 D23 2.28395 -0.00060 0.00000 -0.01396 -0.01360 2.27035 D24 -1.99351 0.00036 0.00000 0.00243 0.00278 -1.99073 D25 0.06871 0.00081 0.00000 -0.00083 -0.00050 0.06820 D26 0.77662 -0.00105 0.00000 -0.41634 -0.41613 0.36049 D27 -2.36542 -0.00128 0.00000 -0.43276 -0.43247 -2.79788 D28 -2.76575 0.00043 0.00000 -0.38292 -0.38340 3.13403 D29 0.37539 0.00020 0.00000 -0.39935 -0.39974 -0.02434 D30 -0.92006 0.00034 0.00000 -0.38436 -0.38422 -1.30428 D31 2.22108 0.00010 0.00000 -0.40079 -0.40056 1.82053 D32 -2.78223 0.00070 0.00000 0.01173 0.01158 -2.77065 D33 0.45179 -0.00056 0.00000 -0.01962 -0.01989 0.43189 D34 -1.51299 0.00048 0.00000 0.00125 0.00165 -1.51134 D35 1.72103 -0.00078 0.00000 -0.03010 -0.02983 1.69120 D36 0.73665 -0.00016 0.00000 -0.00827 -0.00833 0.72831 D37 -2.31252 -0.00142 0.00000 -0.03962 -0.03981 -2.35233 D38 -3.12926 0.00004 0.00000 0.01294 0.01310 -3.11616 D39 0.01194 -0.00017 0.00000 -0.00165 -0.00180 0.01013 D40 -3.06058 0.00043 0.00000 -0.03618 -0.03636 -3.09694 D41 0.16896 -0.00090 0.00000 -0.06739 -0.06721 0.10175 D42 2.82934 0.00004 0.00000 0.05226 0.05226 2.88161 D43 -1.38049 0.00005 0.00000 0.05406 0.05407 -1.32642 D44 0.74355 0.00005 0.00000 0.05502 0.05502 0.79857 D45 -2.95207 0.00011 0.00000 0.04200 0.04200 -2.91007 D46 -0.86029 0.00005 0.00000 0.03932 0.03932 -0.82097 D47 1.26436 0.00007 0.00000 0.03701 0.03701 1.30137 Item Value Threshold Converged? Maximum Force 0.004566 0.000450 NO RMS Force 0.001113 0.000300 NO Maximum Displacement 0.943374 0.001800 NO RMS Displacement 0.263190 0.001200 NO Predicted change in Energy=-1.848582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154070 2.176799 0.822290 2 1 0 -1.820619 2.971174 1.104470 3 6 0 0.010056 1.728086 1.434394 4 1 0 0.267282 1.668275 2.477343 5 6 0 0.760204 1.187905 0.339779 6 1 0 1.093502 1.787558 -0.515000 7 6 0 -1.181990 1.447632 -0.404991 8 1 0 -1.426920 1.967513 -1.339145 9 6 0 1.559004 -0.050862 0.528375 10 6 0 -1.360467 -0.020653 -0.519325 11 8 0 1.455640 -0.912145 1.369904 12 8 0 -1.050913 -0.732201 -1.448100 13 8 0 2.502714 -0.112944 -0.473990 14 8 0 -2.024164 -0.501930 0.585243 15 6 0 3.371863 -1.276605 -0.487043 16 1 0 3.816285 -1.234691 -1.487053 17 1 0 4.121364 -1.162624 0.301148 18 1 0 2.784672 -2.190034 -0.339462 19 6 0 -2.221737 -1.942563 0.641106 20 1 0 -2.957546 -2.050808 1.444155 21 1 0 -2.598794 -2.314309 -0.317631 22 1 0 -1.265391 -2.412161 0.892362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074684 0.000000 3 C 1.389678 2.237295 0.000000 4 H 2.240098 2.818094 1.075865 0.000000 5 C 2.207980 3.228847 1.432725 2.245642 0.000000 6 H 2.644132 3.537758 2.231038 3.106604 1.096047 7 C 1.427824 2.237744 2.209743 3.233716 2.096249 8 H 2.188618 2.670878 3.132850 4.186341 2.865325 9 C 3.522730 4.570168 2.526810 2.902146 1.485999 10 C 2.582891 3.435037 2.958621 3.805530 2.587646 11 O 4.080692 5.087681 3.010763 3.049128 2.440286 12 O 3.691557 4.563228 3.935409 4.786338 3.188019 13 O 4.505034 5.540264 3.639322 4.108559 2.321802 14 O 2.826455 3.517596 3.135615 3.679749 3.266267 15 C 5.841611 6.894810 4.901208 5.205605 3.684861 16 H 6.455677 7.495331 5.639174 6.061276 4.306497 17 H 6.265265 7.282910 5.152019 5.253928 4.101691 18 H 5.994380 7.066238 5.118274 5.399833 3.996287 19 C 4.259329 4.951810 4.368509 4.754486 4.333890 20 H 4.638092 5.160261 4.804872 5.029768 5.052778 21 H 4.853524 5.528495 5.120219 5.646879 4.896994 22 H 4.590844 5.416046 4.366029 4.638017 4.167595 6 7 8 9 10 6 H 0.000000 7 C 2.303371 0.000000 8 H 2.657842 1.096774 0.000000 9 C 2.164512 3.260323 4.059213 0.000000 10 C 3.048214 1.483505 2.151587 3.101918 0.000000 11 O 3.312462 3.959279 4.892907 1.208580 3.506337 12 O 3.437787 2.420110 2.727950 3.344002 1.210268 13 O 2.366319 4.002150 4.529770 1.378106 3.864548 14 O 4.021459 2.343206 3.187181 3.611895 1.375570 15 C 3.818483 5.307144 5.854802 2.412463 4.896264 16 H 4.182395 5.774814 6.145501 3.249418 5.404548 17 H 4.305534 5.952952 6.578129 2.802380 5.659306 18 H 4.325750 5.382502 6.001840 2.613707 4.681959 19 C 5.122616 3.697136 4.454417 4.229095 2.404605 20 H 5.914586 4.337167 5.122156 5.023710 3.244602 21 H 5.522437 4.020841 4.555302 4.808971 2.614382 22 H 5.018235 4.072846 4.918054 3.699382 2.778706 11 12 13 14 15 11 O 0.000000 12 O 3.775757 0.000000 13 O 2.266061 3.736393 0.000000 14 O 3.590683 2.265993 4.665394 0.000000 15 C 2.693138 4.558613 1.452480 5.555809 0.000000 16 H 3.720066 4.893223 2.002519 6.240368 1.095121 17 H 2.882891 5.477005 2.079110 6.187466 1.093613 18 H 2.514212 4.250420 2.100453 5.179737 1.095867 19 C 3.887931 2.683391 5.187618 1.455190 5.744961 20 H 4.558319 3.706630 6.103198 2.001987 6.662606 21 H 4.610019 2.485349 5.558402 2.104779 6.062530 22 H 3.143581 2.888949 4.620814 2.078229 4.969543 16 17 18 19 20 16 H 0.000000 17 H 1.815470 0.000000 18 H 1.814903 1.803524 0.000000 19 C 6.441107 6.399907 5.107533 0.000000 20 H 7.425821 7.225392 6.014461 1.094540 0.000000 21 H 6.609566 6.846151 5.384945 1.095237 1.817147 22 H 5.733366 5.561295 4.239073 1.094645 1.816160 21 22 21 H 0.000000 22 H 1.803225 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.605150 2.041295 -0.124794 2 1 0 2.403862 2.754796 -0.213792 3 6 0 0.426100 1.925535 -0.851186 4 1 0 0.228788 2.122378 -1.890323 5 6 0 -0.466454 1.306082 0.082798 6 1 0 -0.755211 1.766268 1.034727 7 6 0 1.441759 1.083605 0.921539 8 1 0 1.705558 1.354882 1.950972 9 6 0 -1.435252 0.281319 -0.385690 10 6 0 1.381465 -0.386116 0.729000 11 8 0 -1.414798 -0.395942 -1.386471 12 8 0 0.906926 -1.210232 1.477594 13 8 0 -2.438230 0.174054 0.553302 14 8 0 2.030087 -0.736042 -0.432479 15 6 0 -3.477340 -0.807557 0.295637 16 1 0 -3.971773 -0.896701 1.268714 17 1 0 -4.148824 -0.413216 -0.472213 18 1 0 -3.031720 -1.756319 -0.024048 19 6 0 2.003633 -2.147655 -0.784940 20 1 0 2.762570 -2.210820 -1.571097 21 1 0 2.257046 -2.763697 0.084438 22 1 0 1.003456 -2.391324 -1.157122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2856471 0.7251788 0.5992233 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.7655860477 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998028 -0.039062 0.004735 0.048905 Ang= -7.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150382384869 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9962 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 0.006335934 -0.001892215 0.002326002 2 1 -0.000607836 -0.000748176 0.000476551 3 6 -0.002407550 -0.000112975 -0.006175538 4 1 0.000547126 0.000743704 -0.000017264 5 6 -0.005752052 0.001378439 0.000234869 6 1 -0.000895554 0.002196639 0.001352147 7 6 0.004931718 -0.000939749 -0.000153419 8 1 0.000578006 -0.000181218 0.000164153 9 6 -0.001882312 -0.000615987 0.000172526 10 6 -0.001217137 0.000723723 0.001134262 11 8 0.000832141 -0.000352274 0.000321915 12 8 -0.000180425 -0.000268529 -0.000786764 13 8 -0.000195182 0.000726848 0.000678738 14 8 -0.000207303 -0.000299944 -0.000139641 15 6 -0.000130195 -0.000330582 0.000177007 16 1 -0.000075733 0.000051297 -0.000106724 17 1 0.000018044 -0.000004881 0.000073856 18 1 0.000083024 -0.000039783 -0.000098928 19 6 -0.000234054 0.000058343 -0.000335657 20 1 0.000111577 -0.000012820 0.000115588 21 1 -0.000058457 0.000100255 0.000102776 22 1 0.000406218 -0.000180117 0.000483546 ------------------------------------------------------------------- Cartesian Forces: Max 0.006335934 RMS 0.001624297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005812376 RMS 0.001009834 Search for a saddle point. Step number 17 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07477 0.00023 0.00046 0.00079 0.00358 Eigenvalues --- 0.00863 0.01122 0.01299 0.01494 0.01619 Eigenvalues --- 0.01796 0.02560 0.03103 0.03668 0.03778 Eigenvalues --- 0.04161 0.04350 0.04616 0.05199 0.06009 Eigenvalues --- 0.06013 0.06038 0.06048 0.07895 0.08241 Eigenvalues --- 0.08557 0.11331 0.11398 0.12517 0.13197 Eigenvalues --- 0.13531 0.14265 0.14287 0.14844 0.14884 Eigenvalues --- 0.16981 0.18100 0.21616 0.21877 0.25217 Eigenvalues --- 0.25871 0.25899 0.26211 0.26283 0.26332 Eigenvalues --- 0.26801 0.27091 0.27702 0.27715 0.29159 Eigenvalues --- 0.35389 0.36564 0.37092 0.42614 0.44099 Eigenvalues --- 0.50505 0.50728 0.60764 0.91137 0.91658 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.65087 0.28450 0.26471 0.23151 0.21698 D34 D9 A12 A8 A16 1 0.14264 0.13138 -0.13109 0.12845 -0.12801 RFO step: Lambda0=2.558201941D-04 Lambda=-5.38529920D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05634364 RMS(Int)= 0.00178038 Iteration 2 RMS(Cart)= 0.00225370 RMS(Int)= 0.00004745 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00004741 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03086 -0.00005 0.00000 0.00166 0.00166 2.03252 R2 2.62611 -0.00581 0.00000 -0.00346 -0.00344 2.62267 R3 2.69820 -0.00001 0.00000 -0.00566 -0.00561 2.69259 R4 2.03309 0.00007 0.00000 0.00218 0.00218 2.03527 R5 2.70746 -0.00485 0.00000 -0.01505 -0.01505 2.69241 R6 2.07123 -0.00013 0.00000 -0.00110 -0.00110 2.07013 R7 3.96134 -0.00522 0.00000 0.03079 0.03075 3.99208 R8 2.80813 -0.00010 0.00000 -0.00236 -0.00236 2.80577 R9 2.07260 -0.00035 0.00000 -0.00244 -0.00244 2.07016 R10 2.80342 0.00000 0.00000 -0.00017 -0.00017 2.80325 R11 2.28388 0.00040 0.00000 0.00053 0.00053 2.28442 R12 2.60424 -0.00075 0.00000 -0.00030 -0.00030 2.60394 R13 2.28708 0.00072 0.00000 0.00100 0.00100 2.28807 R14 2.59945 0.00029 0.00000 0.00053 0.00053 2.59998 R15 2.74479 0.00020 0.00000 0.00055 0.00055 2.74534 R16 2.74991 0.00002 0.00000 -0.00063 -0.00063 2.74928 R17 2.06948 0.00007 0.00000 0.00052 0.00052 2.07000 R18 2.06663 0.00007 0.00000 0.00017 0.00017 2.06680 R19 2.07089 -0.00002 0.00000 -0.00103 -0.00103 2.06986 R20 2.06838 0.00001 0.00000 0.00037 0.00037 2.06875 R21 2.06970 -0.00010 0.00000 0.00015 0.00015 2.06985 R22 2.06858 0.00054 0.00000 0.00161 0.00161 2.07019 A1 2.26866 -0.00024 0.00000 -0.00418 -0.00426 2.26440 A2 2.20315 -0.00021 0.00000 -0.00530 -0.00536 2.19779 A3 1.80296 0.00046 0.00000 0.01177 0.01175 1.81471 A4 2.27211 0.00004 0.00000 0.00008 0.00004 2.27215 A5 1.79653 0.00022 0.00000 0.00044 0.00043 1.79696 A6 2.20743 -0.00024 0.00000 0.00070 0.00069 2.20812 A7 2.15169 -0.00102 0.00000 -0.01696 -0.01713 2.13456 A8 1.30739 0.00091 0.00000 -0.00230 -0.00237 1.30501 A9 2.09300 -0.00061 0.00000 -0.00248 -0.00246 2.09054 A10 1.50763 -0.00065 0.00000 -0.02521 -0.02532 1.48231 A11 1.97316 0.00155 0.00000 0.02535 0.02537 1.99853 A12 2.27369 -0.00071 0.00000 0.00378 0.00387 2.27755 A13 1.30754 -0.00157 0.00000 -0.01440 -0.01439 1.29315 A14 2.08794 0.00065 0.00000 0.00685 0.00691 2.09485 A15 2.18223 -0.00051 0.00000 -0.01156 -0.01159 2.17064 A16 2.17517 0.00021 0.00000 0.01102 0.01102 2.18619 A17 1.58701 0.00121 0.00000 0.00158 0.00145 1.58847 A18 1.95696 -0.00015 0.00000 0.00397 0.00394 1.96090 A19 2.26071 0.00112 0.00000 0.00630 0.00627 2.26698 A20 1.88951 -0.00070 0.00000 -0.00324 -0.00327 1.88624 A21 2.13284 -0.00042 0.00000 -0.00284 -0.00287 2.12996 A22 2.22720 -0.00008 0.00000 -0.00121 -0.00121 2.22599 A23 1.92032 -0.00006 0.00000 0.00171 0.00171 1.92203 A24 2.13404 0.00014 0.00000 -0.00065 -0.00065 2.13339 A25 2.04025 -0.00019 0.00000 -0.00140 -0.00140 2.03885 A26 2.02941 0.00079 0.00000 0.00397 0.00397 2.03339 A27 1.79300 -0.00021 0.00000 -0.00342 -0.00342 1.78958 A28 1.89666 0.00002 0.00000 0.00557 0.00558 1.90223 A29 1.92404 0.00017 0.00000 -0.00280 -0.00280 1.92124 A30 1.95629 0.00009 0.00000 0.00131 0.00131 1.95759 A31 1.95231 -0.00007 0.00000 -0.00034 -0.00035 1.95196 A32 1.93589 0.00000 0.00000 -0.00039 -0.00039 1.93550 A33 1.78989 -0.00009 0.00000 0.00072 0.00071 1.79060 A34 1.92747 0.00004 0.00000 0.00727 0.00726 1.93474 A35 1.89114 -0.00003 0.00000 -0.00912 -0.00913 1.88202 A36 1.95761 0.00005 0.00000 0.00037 0.00036 1.95797 A37 1.95680 -0.00026 0.00000 -0.00440 -0.00442 1.95238 A38 1.93488 0.00026 0.00000 0.00466 0.00466 1.93954 D1 0.61015 -0.00032 0.00000 -0.01428 -0.01423 0.59592 D2 -2.65532 -0.00009 0.00000 -0.00370 -0.00363 -2.65895 D3 -2.66627 -0.00028 0.00000 0.00377 0.00389 -2.66238 D4 0.35145 -0.00006 0.00000 0.01436 0.01449 0.36594 D5 2.77377 0.00009 0.00000 0.00995 0.00998 2.78374 D6 0.65171 0.00062 0.00000 0.00426 0.00430 0.65600 D7 -2.10786 0.00066 0.00000 0.00561 0.00568 -2.10218 D8 -0.23980 0.00006 0.00000 -0.00724 -0.00726 -0.24706 D9 -2.36186 0.00059 0.00000 -0.01292 -0.01294 -2.37480 D10 1.16176 0.00063 0.00000 -0.01158 -0.01156 1.15021 D11 1.07410 0.00011 0.00000 -0.03290 -0.03276 1.04134 D12 -0.23861 -0.00020 0.00000 -0.00660 -0.00657 -0.24518 D13 -2.47467 0.00023 0.00000 -0.00951 -0.00956 -2.48423 D14 -2.18516 0.00035 0.00000 -0.02290 -0.02274 -2.20790 D15 2.78532 0.00005 0.00000 0.00340 0.00344 2.78876 D16 0.54925 0.00047 0.00000 0.00049 0.00046 0.54971 D17 0.23434 -0.00025 0.00000 0.00756 0.00760 0.24193 D18 2.25645 -0.00044 0.00000 0.00711 0.00713 2.26358 D19 -1.96781 0.00040 0.00000 0.01767 0.01770 -1.95011 D20 -1.96328 0.00084 0.00000 0.01555 0.01550 -1.94777 D21 0.05884 0.00065 0.00000 0.01510 0.01504 0.07387 D22 2.11777 0.00149 0.00000 0.02566 0.02560 2.14337 D23 2.27035 -0.00040 0.00000 0.00289 0.00289 2.27323 D24 -1.99073 -0.00060 0.00000 0.00244 0.00242 -1.98831 D25 0.06820 0.00024 0.00000 0.01300 0.01299 0.08119 D26 0.36049 0.00006 0.00000 -0.03087 -0.03095 0.32954 D27 -2.79788 0.00046 0.00000 -0.01563 -0.01569 -2.81357 D28 3.13403 -0.00035 0.00000 -0.01841 -0.01833 3.11570 D29 -0.02434 0.00006 0.00000 -0.00317 -0.00307 -0.02741 D30 -1.30428 -0.00025 0.00000 -0.02773 -0.02777 -1.33205 D31 1.82053 0.00016 0.00000 -0.01249 -0.01250 1.80803 D32 -2.77065 0.00024 0.00000 -0.05152 -0.05152 -2.82217 D33 0.43189 0.00011 0.00000 -0.04883 -0.04884 0.38306 D34 -1.51134 -0.00072 0.00000 -0.06579 -0.06579 -1.57713 D35 1.69120 -0.00084 0.00000 -0.06311 -0.06311 1.62809 D36 0.72831 0.00011 0.00000 -0.05112 -0.05112 0.67720 D37 -2.35233 -0.00001 0.00000 -0.04843 -0.04843 -2.40076 D38 -3.11616 0.00006 0.00000 0.01229 0.01233 -3.10383 D39 0.01013 0.00045 0.00000 0.02629 0.02625 0.03638 D40 -3.09694 0.00059 0.00000 0.03970 0.03970 -3.05724 D41 0.10175 0.00048 0.00000 0.04225 0.04225 0.14400 D42 2.88161 0.00000 0.00000 0.07111 0.07111 2.95272 D43 -1.32642 0.00000 0.00000 0.07333 0.07333 -1.25309 D44 0.79857 0.00012 0.00000 0.07469 0.07468 0.87325 D45 -2.91007 -0.00006 0.00000 0.10816 0.10816 -2.80190 D46 -0.82097 -0.00003 0.00000 0.11240 0.11242 -0.70855 D47 1.30137 0.00029 0.00000 0.11679 0.11677 1.41814 Item Value Threshold Converged? Maximum Force 0.005812 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.278630 0.001800 NO RMS Displacement 0.056486 0.001200 NO Predicted change in Energy=-1.635582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152562 2.176381 0.806908 2 1 0 -1.816507 2.971107 1.097467 3 6 0 -0.006015 1.705234 1.431084 4 1 0 0.234496 1.630705 2.478258 5 6 0 0.755863 1.181802 0.346878 6 1 0 1.077336 1.802865 -0.496315 7 6 0 -1.188852 1.466055 -0.427733 8 1 0 -1.428433 1.994142 -1.357143 9 6 0 1.547209 -0.060514 0.533692 10 6 0 -1.384804 0.000332 -0.545125 11 8 0 1.451163 -0.921419 1.376879 12 8 0 -1.129733 -0.704251 -1.496191 13 8 0 2.492948 -0.119440 -0.466727 14 8 0 -1.996357 -0.487632 0.586624 15 6 0 3.347417 -1.294072 -0.492520 16 1 0 3.850809 -1.200664 -1.460905 17 1 0 4.049707 -1.241741 0.344278 18 1 0 2.738922 -2.203039 -0.435605 19 6 0 -2.157931 -1.931301 0.666153 20 1 0 -2.945979 -2.042233 1.417896 21 1 0 -2.451349 -2.344855 -0.304721 22 1 0 -1.207372 -2.357048 1.005702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075563 0.000000 3 C 1.387856 2.234192 0.000000 4 H 2.239442 2.812449 1.077021 0.000000 5 C 2.200659 3.222123 1.424760 2.239669 0.000000 6 H 2.609665 3.504177 2.213154 3.096467 1.095463 7 C 1.424857 2.232793 2.216193 3.240033 2.112519 8 H 2.189163 2.670238 3.143398 4.196156 2.886994 9 C 3.516690 4.563238 2.517078 2.892192 1.484748 10 C 2.572376 3.421985 2.951805 3.797511 2.602690 11 O 4.086638 5.089940 3.004265 3.034246 2.442925 12 O 3.688201 4.550492 3.954403 4.807222 3.241847 13 O 4.492515 5.528977 3.629868 4.103237 2.317898 14 O 2.803120 3.500883 3.079486 3.611417 3.227879 15 C 5.829440 6.883743 4.893015 5.202896 3.681127 16 H 6.448343 7.487817 5.628759 6.050733 4.303825 17 H 6.241890 7.261394 5.129785 5.230741 4.089374 18 H 5.988890 7.062154 5.127748 5.427738 4.000244 19 C 4.231268 4.933174 4.294211 4.657823 4.275926 20 H 4.624538 5.148976 4.763095 4.972952 5.024451 21 H 4.833646 5.534311 5.039434 5.546513 4.811247 22 H 4.538117 5.363647 4.257505 4.488828 4.100219 6 7 8 9 10 6 H 0.000000 7 C 2.292107 0.000000 8 H 2.656405 1.095481 0.000000 9 C 2.180339 3.277313 4.080602 0.000000 10 C 3.051826 1.483416 2.153266 3.124779 0.000000 11 O 3.327210 3.990781 4.926200 1.208862 3.547736 12 O 3.486623 2.419778 2.718434 3.420649 1.210795 13 O 2.387487 4.008862 4.542830 1.377946 3.880394 14 O 3.983306 2.344755 3.203119 3.569606 1.375849 15 C 3.839831 5.310390 5.862480 2.411540 4.906339 16 H 4.200449 5.794568 6.171543 3.253449 5.449099 17 H 4.337190 5.947324 6.586030 2.773747 5.645148 18 H 4.337260 5.374916 5.986018 2.636310 4.676746 19 C 5.075656 3.698341 4.476047 4.152765 2.407514 20 H 5.885240 4.336118 5.127973 4.989766 3.234624 21 H 5.449028 4.016474 4.580485 4.680771 2.587511 22 H 4.978034 4.083038 4.956285 3.617261 2.827329 11 12 13 14 15 11 O 0.000000 12 O 3.868167 0.000000 13 O 2.264370 3.811249 0.000000 14 O 3.563434 2.266292 4.625903 0.000000 15 C 2.688737 4.626026 1.452770 5.510972 0.000000 16 H 3.726835 5.005344 2.000305 6.236195 1.095398 17 H 2.814482 5.522937 2.083455 6.097729 1.093701 18 H 2.566316 4.282254 2.098298 5.139109 1.095320 19 C 3.814519 2.690460 5.118295 1.454857 5.661929 20 H 4.537925 3.685220 6.068844 2.002393 6.619386 21 H 4.481467 2.420299 5.424462 2.109689 5.896194 22 H 3.044111 2.999539 4.568075 2.071917 4.911282 16 17 18 19 20 16 H 0.000000 17 H 1.816572 0.000000 18 H 1.814466 1.802906 0.000000 19 C 6.415853 6.254109 5.026618 0.000000 20 H 7.429136 7.122716 5.981591 1.094734 0.000000 21 H 6.508696 6.625843 5.193857 1.095315 1.817594 22 H 5.745134 5.414635 4.204083 1.095499 1.814324 21 22 21 H 0.000000 22 H 1.806886 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.628003 2.011582 -0.139662 2 1 0 2.435204 2.714101 -0.247962 3 6 0 0.453937 1.889644 -0.869624 4 1 0 0.263356 2.069060 -1.914355 5 6 0 -0.447000 1.308928 0.069004 6 1 0 -0.702521 1.798397 1.015138 7 6 0 1.470882 1.076118 0.923559 8 1 0 1.745980 1.357078 1.946038 9 6 0 -1.430416 0.293030 -0.384117 10 6 0 1.402247 -0.394512 0.741739 11 8 0 -1.438209 -0.386526 -1.383862 12 8 0 0.975596 -1.215343 1.522911 13 8 0 -2.426699 0.209714 0.564152 14 8 0 1.982310 -0.751259 -0.453761 15 6 0 -3.472361 -0.771666 0.331714 16 1 0 -4.005464 -0.782217 1.288577 17 1 0 -4.106731 -0.427910 -0.490227 18 1 0 -3.028851 -1.746384 0.101608 19 6 0 1.894772 -2.155377 -0.824434 20 1 0 2.692527 -2.256322 -1.567293 21 1 0 2.056844 -2.799399 0.046591 22 1 0 0.905294 -2.325579 -1.262708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2808359 0.7257292 0.6051060 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.0014353891 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.002453 -0.005524 0.006891 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150491719286 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9962 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 0.000168999 0.000509630 0.000619041 2 1 -0.000103111 0.000027964 0.000086409 3 6 -0.000188009 -0.000356121 -0.001759615 4 1 0.000035343 0.000257550 -0.000027491 5 6 -0.002177890 -0.000521550 0.000225626 6 1 0.000583014 0.000009872 0.000134176 7 6 0.000804052 -0.000739819 0.000977274 8 1 0.000151705 0.000014678 -0.000014889 9 6 0.000573493 0.000649874 0.000062637 10 6 0.000376278 0.000407603 -0.000289042 11 8 -0.000207962 -0.000132897 -0.000190713 12 8 0.000142377 0.000134061 -0.000044752 13 8 -0.000258351 -0.000128148 0.000055941 14 8 0.000251018 -0.000041696 -0.000003526 15 6 0.000040007 0.000013465 -0.000166409 16 1 0.000047000 -0.000037696 0.000030264 17 1 -0.000006520 0.000023417 0.000056566 18 1 -0.000017469 -0.000024399 -0.000021795 19 6 -0.000362552 0.000024024 0.000219075 20 1 -0.000050903 -0.000201132 -0.000062785 21 1 -0.000065906 0.000080579 0.000017952 22 1 0.000265387 0.000030743 0.000096056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002177890 RMS 0.000450699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001310121 RMS 0.000255777 Search for a saddle point. Step number 18 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07358 -0.00065 0.00037 0.00084 0.00358 Eigenvalues --- 0.00863 0.01129 0.01306 0.01480 0.01615 Eigenvalues --- 0.01839 0.02563 0.03144 0.03676 0.03795 Eigenvalues --- 0.04167 0.04345 0.04671 0.05189 0.06008 Eigenvalues --- 0.06014 0.06039 0.06048 0.07893 0.08288 Eigenvalues --- 0.08561 0.11331 0.11398 0.12572 0.13211 Eigenvalues --- 0.13530 0.14265 0.14293 0.14843 0.14884 Eigenvalues --- 0.16981 0.18099 0.21616 0.21877 0.25199 Eigenvalues --- 0.25871 0.25899 0.26213 0.26283 0.26332 Eigenvalues --- 0.26801 0.27093 0.27702 0.27715 0.29141 Eigenvalues --- 0.35387 0.36563 0.37092 0.42611 0.44108 Eigenvalues --- 0.50504 0.50729 0.60676 0.91137 0.91658 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64658 0.28822 0.26092 0.23486 0.21274 D34 A12 D9 A8 A16 1 0.13513 -0.13290 0.13238 0.13038 -0.12863 RFO step: Lambda0=9.490293015D-06 Lambda=-7.38049444D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11777270 RMS(Int)= 0.02565340 Iteration 2 RMS(Cart)= 0.04767801 RMS(Int)= 0.00221042 Iteration 3 RMS(Cart)= 0.00233060 RMS(Int)= 0.00013194 Iteration 4 RMS(Cart)= 0.00000442 RMS(Int)= 0.00013191 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03252 0.00011 0.00000 -0.00053 -0.00053 2.03199 R2 2.62267 -0.00068 0.00000 0.00351 0.00367 2.62634 R3 2.69259 -0.00003 0.00000 -0.00299 -0.00308 2.68951 R4 2.03527 -0.00004 0.00000 0.00207 0.00207 2.03734 R5 2.69241 -0.00077 0.00000 -0.01003 -0.00981 2.68259 R6 2.07013 0.00007 0.00000 0.00261 0.00261 2.07273 R7 3.99208 -0.00131 0.00000 -0.01063 -0.01082 3.98127 R8 2.80577 -0.00024 0.00000 -0.00043 -0.00043 2.80534 R9 2.07016 -0.00001 0.00000 0.00184 0.00184 2.07200 R10 2.80325 -0.00050 0.00000 -0.00244 -0.00244 2.80081 R11 2.28442 -0.00002 0.00000 -0.00026 -0.00026 2.28416 R12 2.60394 -0.00009 0.00000 0.00043 0.00043 2.60437 R13 2.28807 -0.00001 0.00000 -0.00001 -0.00001 2.28806 R14 2.59998 0.00024 0.00000 0.00036 0.00036 2.60033 R15 2.74534 0.00006 0.00000 -0.00005 -0.00005 2.74529 R16 2.74928 0.00010 0.00000 0.00026 0.00026 2.74954 R17 2.07000 -0.00001 0.00000 -0.00005 -0.00005 2.06996 R18 2.06680 0.00004 0.00000 0.00087 0.00087 2.06767 R19 2.06986 0.00003 0.00000 -0.00225 -0.00225 2.06760 R20 2.06875 0.00001 0.00000 -0.00101 -0.00101 2.06774 R21 2.06985 -0.00003 0.00000 0.00221 0.00221 2.07205 R22 2.07019 0.00025 0.00000 0.00223 0.00223 2.07243 A1 2.26440 0.00038 0.00000 0.00834 0.00841 2.27280 A2 2.19779 0.00039 0.00000 0.00906 0.00914 2.20693 A3 1.81471 -0.00076 0.00000 -0.01787 -0.01803 1.79668 A4 2.27215 -0.00038 0.00000 -0.01010 -0.01019 2.26196 A5 1.79696 0.00061 0.00000 0.01308 0.01317 1.81013 A6 2.20812 -0.00023 0.00000 -0.00162 -0.00169 2.20643 A7 2.13456 -0.00002 0.00000 0.00429 0.00423 2.13879 A8 1.30501 -0.00019 0.00000 -0.00670 -0.00685 1.29816 A9 2.09054 0.00030 0.00000 0.00798 0.00795 2.09848 A10 1.48231 0.00035 0.00000 0.01855 0.01861 1.50091 A11 1.99853 -0.00033 0.00000 -0.02079 -0.02095 1.97758 A12 2.27755 -0.00003 0.00000 0.01448 0.01457 2.29212 A13 1.29315 0.00037 0.00000 0.01043 0.01067 1.30382 A14 2.09485 -0.00019 0.00000 -0.00746 -0.00761 2.08725 A15 2.17064 0.00009 0.00000 0.02657 0.02645 2.19709 A16 2.18619 0.00000 0.00000 0.00064 0.00049 2.18668 A17 1.58847 -0.00054 0.00000 -0.03128 -0.03102 1.55744 A18 1.96090 0.00017 0.00000 -0.00707 -0.00748 1.95342 A19 2.26698 -0.00002 0.00000 0.00269 0.00263 2.26961 A20 1.88624 0.00001 0.00000 0.00019 0.00013 1.88638 A21 2.12996 0.00001 0.00000 -0.00291 -0.00297 2.12700 A22 2.22599 -0.00013 0.00000 -0.00635 -0.00635 2.21963 A23 1.92203 -0.00013 0.00000 0.00196 0.00196 1.92398 A24 2.13339 0.00027 0.00000 0.00469 0.00469 2.13808 A25 2.03885 0.00013 0.00000 -0.00384 -0.00384 2.03501 A26 2.03339 0.00040 0.00000 0.00668 0.00668 2.04006 A27 1.78958 0.00011 0.00000 -0.00588 -0.00591 1.78367 A28 1.90223 -0.00008 0.00000 0.02055 0.02057 1.92280 A29 1.92124 0.00000 0.00000 -0.01554 -0.01554 1.90569 A30 1.95759 -0.00001 0.00000 0.00033 0.00032 1.95791 A31 1.95196 -0.00002 0.00000 0.00245 0.00239 1.95435 A32 1.93550 0.00001 0.00000 -0.00196 -0.00192 1.93358 A33 1.79060 0.00037 0.00000 0.01089 0.01086 1.80146 A34 1.93474 -0.00013 0.00000 0.01362 0.01361 1.94834 A35 1.88202 -0.00022 0.00000 -0.02513 -0.02510 1.85692 A36 1.95797 -0.00012 0.00000 -0.00528 -0.00535 1.95262 A37 1.95238 0.00001 0.00000 0.00194 0.00196 1.95435 A38 1.93954 0.00011 0.00000 0.00376 0.00381 1.94334 D1 0.59592 -0.00014 0.00000 -0.00693 -0.00686 0.58905 D2 -2.65895 -0.00013 0.00000 0.00626 0.00627 -2.65268 D3 -2.66238 -0.00011 0.00000 -0.01106 -0.01103 -2.67341 D4 0.36594 -0.00010 0.00000 0.00213 0.00210 0.36804 D5 2.78374 0.00015 0.00000 -0.00350 -0.00352 2.78022 D6 0.65600 -0.00003 0.00000 -0.00931 -0.00920 0.64680 D7 -2.10218 -0.00031 0.00000 -0.04661 -0.04663 -2.14881 D8 -0.24706 0.00012 0.00000 0.00037 0.00040 -0.24666 D9 -2.37480 -0.00006 0.00000 -0.00543 -0.00529 -2.38008 D10 1.15021 -0.00034 0.00000 -0.04273 -0.04272 1.10749 D11 1.04134 0.00024 0.00000 0.01330 0.01333 1.05467 D12 -0.24518 -0.00007 0.00000 -0.00335 -0.00334 -0.24851 D13 -2.48423 0.00004 0.00000 -0.01749 -0.01755 -2.50178 D14 -2.20790 0.00023 0.00000 0.02504 0.02511 -2.18279 D15 2.78876 -0.00008 0.00000 0.00839 0.00845 2.79721 D16 0.54971 0.00003 0.00000 -0.00575 -0.00577 0.54394 D17 0.24193 -0.00005 0.00000 0.00243 0.00240 0.24433 D18 2.26358 -0.00004 0.00000 0.00007 0.00004 2.26362 D19 -1.95011 -0.00027 0.00000 -0.03428 -0.03415 -1.98427 D20 -1.94777 0.00005 0.00000 0.00314 0.00318 -1.94459 D21 0.07387 0.00006 0.00000 0.00078 0.00082 0.07469 D22 2.14337 -0.00017 0.00000 -0.03357 -0.03338 2.10999 D23 2.27323 0.00018 0.00000 0.00922 0.00909 2.28233 D24 -1.98831 0.00019 0.00000 0.00686 0.00673 -1.98157 D25 0.08119 -0.00004 0.00000 -0.02749 -0.02746 0.05373 D26 0.32954 0.00019 0.00000 0.03347 0.03340 0.36294 D27 -2.81357 -0.00008 0.00000 0.01328 0.01319 -2.80038 D28 3.11570 0.00005 0.00000 0.00970 0.00986 3.12557 D29 -0.02741 -0.00021 0.00000 -0.01049 -0.01034 -0.03775 D30 -1.33205 0.00023 0.00000 0.02660 0.02653 -1.30551 D31 1.80803 -0.00004 0.00000 0.00641 0.00633 1.81435 D32 -2.82217 0.00010 0.00000 -0.03796 -0.03756 -2.85973 D33 0.38306 -0.00006 0.00000 -0.04358 -0.04317 0.33988 D34 -1.57713 0.00014 0.00000 -0.05316 -0.05373 -1.63087 D35 1.62809 -0.00001 0.00000 -0.05879 -0.05935 1.56875 D36 0.67720 -0.00010 0.00000 -0.07200 -0.07185 0.60535 D37 -2.40076 -0.00025 0.00000 -0.07763 -0.07746 -2.47822 D38 -3.10383 0.00015 0.00000 0.02896 0.02893 -3.07490 D39 0.03638 -0.00009 0.00000 0.01069 0.01072 0.04711 D40 -3.05724 0.00010 0.00000 0.03387 0.03388 -3.02336 D41 0.14400 -0.00002 0.00000 0.02906 0.02905 0.17305 D42 2.95272 0.00006 0.00000 0.29869 0.29874 -3.03172 D43 -1.25309 0.00007 0.00000 0.30518 0.30523 -0.94786 D44 0.87325 0.00002 0.00000 0.30616 0.30607 1.17933 D45 -2.80190 0.00004 0.00000 0.28503 0.28495 -2.51696 D46 -0.70855 0.00004 0.00000 0.29153 0.29163 -0.41692 D47 1.41814 -0.00005 0.00000 0.28827 0.28826 1.70639 Item Value Threshold Converged? Maximum Force 0.001310 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.780597 0.001800 NO RMS Displacement 0.154562 0.001200 NO Predicted change in Energy=-4.028169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167857 2.227501 0.803507 2 1 0 -1.807993 3.042677 1.089763 3 6 0 -0.021678 1.730037 1.412070 4 1 0 0.230064 1.670472 2.458688 5 6 0 0.718366 1.176684 0.334431 6 1 0 1.062857 1.778596 -0.515328 7 6 0 -1.223965 1.496485 -0.416346 8 1 0 -1.464105 2.018812 -1.350003 9 6 0 1.501894 -0.069337 0.527621 10 6 0 -1.395010 0.029730 -0.543077 11 8 0 1.394823 -0.933036 1.366417 12 8 0 -1.180786 -0.649976 -1.521913 13 8 0 2.441889 -0.143698 -0.477489 14 8 0 -1.919620 -0.490343 0.617866 15 6 0 3.260129 -1.343496 -0.515325 16 1 0 3.980989 -1.107167 -1.305484 17 1 0 3.745106 -1.500062 0.452909 18 1 0 2.631219 -2.199557 -0.777523 19 6 0 -2.006380 -1.939873 0.709214 20 1 0 -2.935007 -2.100354 1.265245 21 1 0 -2.038275 -2.406203 -0.282650 22 1 0 -1.126683 -2.267480 1.276238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075281 0.000000 3 C 1.389801 2.240051 0.000000 4 H 2.236982 2.812575 1.078114 0.000000 5 C 2.209544 3.230317 1.419567 2.234891 0.000000 6 H 2.630005 3.523635 2.212112 3.090309 1.096842 7 C 1.423226 2.236104 2.200715 3.226498 2.106796 8 H 2.183786 2.668149 3.129383 4.183022 2.882651 9 C 3.532583 4.577771 2.518187 2.893701 1.484522 10 C 2.587486 3.451749 2.932521 3.787280 2.559664 11 O 4.107700 5.112814 3.016707 3.054174 2.444077 12 O 3.699679 4.566172 3.951740 4.818731 3.223272 13 O 4.504864 5.538119 3.626358 4.099332 2.318006 14 O 2.826002 3.566143 3.027050 3.560743 3.133415 15 C 5.839383 6.892074 4.892005 5.206732 3.678852 16 H 6.486792 7.514702 5.608580 5.996142 4.306972 17 H 6.176961 7.202706 5.053928 5.141105 4.042296 18 H 6.044127 7.118594 5.222441 5.587104 4.036639 19 C 4.251943 5.000997 4.230991 4.593140 4.156637 20 H 4.697484 5.267990 4.814658 5.065679 4.995250 21 H 4.838242 5.623775 4.903796 5.411060 4.562558 22 H 4.519959 5.356932 4.149654 4.329713 4.019139 6 7 8 9 10 6 H 0.000000 7 C 2.306283 0.000000 8 H 2.672064 1.096453 0.000000 9 C 2.166876 3.282252 4.084481 0.000000 10 C 3.016689 1.482123 2.147639 3.090025 0.000000 11 O 3.317246 3.992352 4.926035 1.208726 3.515146 12 O 3.456170 2.414838 2.689285 3.425566 1.210790 13 O 2.366089 4.016519 4.549123 1.378175 3.841376 14 O 3.915020 2.345425 3.221158 3.448499 1.376037 15 C 3.817783 5.308709 5.858344 2.408861 4.853538 16 H 4.179411 5.887370 6.278756 3.253196 5.547537 17 H 4.345290 5.867416 6.539789 2.661683 5.454635 18 H 4.284181 5.352908 5.907119 2.741645 4.608167 19 C 4.974609 3.699678 4.495067 3.979933 2.412745 20 H 5.848043 4.323501 5.096136 4.935099 3.190435 21 H 5.213799 3.988979 4.587992 4.318597 2.532860 22 H 4.937057 4.128164 5.038184 3.507374 2.942631 11 12 13 14 15 11 O 0.000000 12 O 3.880250 0.000000 13 O 2.262607 3.804065 0.000000 14 O 3.426638 2.269364 4.510291 0.000000 15 C 2.681193 4.606074 1.452743 5.370456 0.000000 16 H 3.722584 5.186501 1.995665 6.236741 1.095374 17 H 2.584539 5.374661 2.098508 5.756376 1.094164 18 H 2.780149 4.181710 2.086246 5.057535 1.094128 19 C 3.607467 2.706172 4.941822 1.454994 5.439787 20 H 4.485565 3.598491 5.981357 2.010533 6.490221 21 H 4.083602 2.314173 5.022824 2.120266 5.408934 22 H 2.854271 3.232475 4.507850 2.054366 4.827790 16 17 18 19 20 16 H 0.000000 17 H 1.817128 0.000000 18 H 1.814921 1.801111 0.000000 19 C 6.371892 5.773969 4.877002 0.000000 20 H 7.444869 6.756045 5.930060 1.094199 0.000000 21 H 6.242213 5.899969 4.700189 1.096483 1.814841 22 H 5.839515 5.000113 4.283033 1.096682 1.816064 21 22 21 H 0.000000 22 H 1.811180 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.758788 1.951022 -0.169497 2 1 0 2.587429 2.626501 -0.284875 3 6 0 0.570286 1.858322 -0.883932 4 1 0 0.379679 2.046866 -1.928178 5 6 0 -0.345761 1.316762 0.055611 6 1 0 -0.595573 1.823609 0.995697 7 6 0 1.565208 1.023985 0.892908 8 1 0 1.859028 1.299969 1.912570 9 6 0 -1.382436 0.349124 -0.383468 10 6 0 1.383329 -0.439624 0.746432 11 8 0 -1.424422 -0.352699 -1.366677 12 8 0 0.954787 -1.210294 1.576150 13 8 0 -2.376945 0.325554 0.570346 14 8 0 1.847015 -0.856458 -0.480240 15 6 0 -3.451517 -0.630500 0.366096 16 1 0 -4.147487 -0.371952 1.171467 17 1 0 -3.896044 -0.492547 -0.624135 18 1 0 -3.056258 -1.644758 0.476397 19 6 0 1.601388 -2.244864 -0.839412 20 1 0 2.501487 -2.522183 -1.396358 21 1 0 1.460325 -2.873099 0.048111 22 1 0 0.708212 -2.246594 -1.475764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2688206 0.7475120 0.6216345 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6444450691 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999565 0.007984 -0.004568 0.028020 Ang= 3.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150270075656 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9962 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 0.002160235 -0.003115798 -0.001410159 2 1 0.000091247 -0.000473611 0.000052933 3 6 -0.000440286 0.002225127 0.003744836 4 1 -0.000135824 -0.000435176 -0.000016709 5 6 0.003247227 0.000725555 -0.000431711 6 1 -0.001350447 0.000583469 -0.000232716 7 6 -0.001215512 0.002099409 -0.002931804 8 1 -0.000495646 0.000202235 -0.000183383 9 6 -0.001441885 -0.000934659 -0.000592742 10 6 -0.001261109 -0.000038596 0.002123782 11 8 0.000261430 -0.000091792 0.000881939 12 8 0.000234619 -0.000436523 -0.000412004 13 8 -0.000087593 -0.000168346 0.000629339 14 8 0.000295788 -0.000264199 -0.001070847 15 6 0.000808190 0.000505576 -0.000588059 16 1 0.000274296 -0.000473604 -0.000044647 17 1 -0.000001787 0.000155441 0.000203255 18 1 -0.000341361 -0.000030879 -0.000182596 19 6 -0.000729120 0.000056542 0.000441943 20 1 -0.000060995 -0.000532606 0.000046405 21 1 -0.000105427 0.000266861 0.000141445 22 1 0.000293959 0.000175574 -0.000168499 ------------------------------------------------------------------- Cartesian Forces: Max 0.003744836 RMS 0.001098928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002602569 RMS 0.000629394 Search for a saddle point. Step number 19 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07355 -0.00036 0.00084 0.00088 0.00359 Eigenvalues --- 0.00863 0.01131 0.01316 0.01485 0.01615 Eigenvalues --- 0.01853 0.02562 0.03191 0.03681 0.03800 Eigenvalues --- 0.04158 0.04328 0.04681 0.05195 0.06008 Eigenvalues --- 0.06013 0.06038 0.06048 0.07899 0.08281 Eigenvalues --- 0.08569 0.11329 0.11396 0.12670 0.13233 Eigenvalues --- 0.13531 0.14264 0.14299 0.14839 0.14883 Eigenvalues --- 0.16982 0.18101 0.21617 0.21882 0.25202 Eigenvalues --- 0.25870 0.25899 0.26211 0.26283 0.26333 Eigenvalues --- 0.26800 0.27095 0.27702 0.27715 0.29149 Eigenvalues --- 0.35385 0.36565 0.37086 0.42610 0.44109 Eigenvalues --- 0.50506 0.50731 0.60633 0.91137 0.91664 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64477 0.28962 0.26142 0.23683 0.21224 D34 A12 D9 A8 A16 1 0.13995 -0.13288 0.13140 0.13076 -0.12822 RFO step: Lambda0=1.347519517D-05 Lambda=-7.61359601D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09603581 RMS(Int)= 0.04214614 Iteration 2 RMS(Cart)= 0.06673008 RMS(Int)= 0.00989932 Iteration 3 RMS(Cart)= 0.01648984 RMS(Int)= 0.00038650 Iteration 4 RMS(Cart)= 0.00042742 RMS(Int)= 0.00014671 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00014671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03199 -0.00040 0.00000 0.00181 0.00181 2.03380 R2 2.62634 -0.00040 0.00000 -0.00809 -0.00789 2.61845 R3 2.68951 -0.00046 0.00000 -0.00065 -0.00066 2.68885 R4 2.03734 -0.00002 0.00000 -0.00230 -0.00230 2.03504 R5 2.68259 0.00142 0.00000 0.00464 0.00480 2.68739 R6 2.07273 0.00008 0.00000 -0.00105 -0.00105 2.07168 R7 3.98127 0.00184 0.00000 0.02775 0.02751 4.00878 R8 2.80534 0.00063 0.00000 -0.00031 -0.00031 2.80503 R9 2.07200 0.00036 0.00000 -0.00196 -0.00196 2.07003 R10 2.80081 0.00082 0.00000 0.00136 0.00136 2.80216 R11 2.28416 0.00065 0.00000 0.00004 0.00004 2.28420 R12 2.60437 0.00043 0.00000 0.00082 0.00082 2.60519 R13 2.28806 0.00062 0.00000 0.00129 0.00129 2.28935 R14 2.60033 -0.00029 0.00000 -0.00097 -0.00097 2.59936 R15 2.74529 0.00030 0.00000 0.00042 0.00042 2.74571 R16 2.74954 0.00010 0.00000 -0.00017 -0.00017 2.74937 R17 2.06996 0.00011 0.00000 -0.00027 -0.00027 2.06968 R18 2.06767 0.00016 0.00000 0.00168 0.00168 2.06935 R19 2.06760 0.00026 0.00000 -0.00158 -0.00158 2.06602 R20 2.06774 0.00015 0.00000 -0.00057 -0.00057 2.06716 R21 2.07205 -0.00024 0.00000 -0.00147 -0.00147 2.07058 R22 2.07243 0.00010 0.00000 0.00192 0.00192 2.07435 A1 2.27280 -0.00137 0.00000 -0.01604 -0.01609 2.25671 A2 2.20693 -0.00123 0.00000 -0.01311 -0.01312 2.19381 A3 1.79668 0.00260 0.00000 0.03114 0.03105 1.82773 A4 2.26196 0.00099 0.00000 0.01069 0.01060 2.27256 A5 1.81013 -0.00182 0.00000 -0.01639 -0.01635 1.79378 A6 2.20643 0.00081 0.00000 0.00430 0.00423 2.21067 A7 2.13879 -0.00020 0.00000 -0.01197 -0.01203 2.12676 A8 1.29816 0.00066 0.00000 0.00857 0.00836 1.30653 A9 2.09848 -0.00069 0.00000 -0.00545 -0.00542 2.09307 A10 1.50091 -0.00094 0.00000 -0.02501 -0.02493 1.47598 A11 1.97758 0.00099 0.00000 0.02640 0.02619 2.00376 A12 2.29212 -0.00014 0.00000 -0.01374 -0.01358 2.27854 A13 1.30382 -0.00139 0.00000 -0.02062 -0.02036 1.28346 A14 2.08725 0.00079 0.00000 0.01615 0.01605 2.10330 A15 2.19709 -0.00088 0.00000 -0.04193 -0.04183 2.15525 A16 2.18668 0.00026 0.00000 0.01011 0.00998 2.19666 A17 1.55744 0.00119 0.00000 0.02046 0.02035 1.57779 A18 1.95342 -0.00004 0.00000 0.01644 0.01594 1.96936 A19 2.26961 -0.00005 0.00000 0.00118 0.00107 2.27068 A20 1.88638 -0.00016 0.00000 -0.00045 -0.00055 1.88582 A21 2.12700 0.00023 0.00000 -0.00022 -0.00033 2.12667 A22 2.21963 -0.00012 0.00000 0.00138 0.00138 2.22102 A23 1.92398 0.00041 0.00000 0.00084 0.00084 1.92482 A24 2.13808 -0.00029 0.00000 -0.00227 -0.00227 2.13580 A25 2.03501 0.00101 0.00000 -0.00381 -0.00381 2.03120 A26 2.04006 0.00055 0.00000 0.00301 0.00301 2.04307 A27 1.78367 0.00098 0.00000 -0.00189 -0.00198 1.78169 A28 1.92280 -0.00036 0.00000 0.02735 0.02736 1.95016 A29 1.90569 -0.00051 0.00000 -0.02706 -0.02705 1.87864 A30 1.95791 -0.00011 0.00000 0.00088 0.00079 1.95870 A31 1.95435 -0.00018 0.00000 0.00100 0.00089 1.95523 A32 1.93358 0.00020 0.00000 -0.00055 -0.00045 1.93313 A33 1.80146 0.00100 0.00000 0.00994 0.00994 1.81140 A34 1.94834 -0.00042 0.00000 -0.00982 -0.00983 1.93852 A35 1.85692 -0.00045 0.00000 0.00112 0.00110 1.85802 A36 1.95262 -0.00019 0.00000 -0.00294 -0.00293 1.94969 A37 1.95435 0.00006 0.00000 0.00269 0.00267 1.95701 A38 1.94334 0.00004 0.00000 -0.00038 -0.00039 1.94295 D1 0.58905 0.00019 0.00000 -0.00684 -0.00674 0.58232 D2 -2.65268 -0.00010 0.00000 -0.02200 -0.02193 -2.67460 D3 -2.67341 0.00026 0.00000 0.01069 0.01069 -2.66272 D4 0.36804 -0.00002 0.00000 -0.00447 -0.00450 0.36355 D5 2.78022 -0.00017 0.00000 0.01799 0.01796 2.79819 D6 0.64680 0.00020 0.00000 0.01609 0.01624 0.66304 D7 -2.14881 0.00067 0.00000 0.04669 0.04675 -2.10206 D8 -0.24666 -0.00021 0.00000 0.00181 0.00181 -0.24486 D9 -2.38008 0.00016 0.00000 -0.00009 0.00008 -2.38000 D10 1.10749 0.00063 0.00000 0.03051 0.03060 1.13809 D11 1.05467 -0.00024 0.00000 -0.01277 -0.01273 1.04194 D12 -0.24851 0.00037 0.00000 0.00720 0.00720 -0.24131 D13 -2.50178 0.00027 0.00000 0.01930 0.01921 -2.48258 D14 -2.18279 -0.00049 0.00000 -0.02673 -0.02664 -2.20943 D15 2.79721 0.00012 0.00000 -0.00677 -0.00670 2.79051 D16 0.54394 0.00002 0.00000 0.00534 0.00530 0.54924 D17 0.24433 -0.00016 0.00000 -0.00537 -0.00541 0.23893 D18 2.26362 -0.00009 0.00000 0.00132 0.00126 2.26488 D19 -1.98427 0.00089 0.00000 0.04171 0.04189 -1.94237 D20 -1.94459 -0.00012 0.00000 0.00013 0.00019 -1.94441 D21 0.07469 -0.00005 0.00000 0.00682 0.00686 0.08155 D22 2.10999 0.00092 0.00000 0.04722 0.04749 2.15748 D23 2.28233 -0.00054 0.00000 -0.00723 -0.00739 2.27494 D24 -1.98157 -0.00047 0.00000 -0.00054 -0.00072 -1.98229 D25 0.05373 0.00051 0.00000 0.03986 0.03991 0.09364 D26 0.36294 -0.00031 0.00000 -0.01150 -0.01166 0.35128 D27 -2.80038 0.00034 0.00000 0.01562 0.01546 -2.78491 D28 3.12557 -0.00007 0.00000 0.00993 0.01014 3.13571 D29 -0.03775 0.00059 0.00000 0.03705 0.03727 -0.00049 D30 -1.30551 -0.00055 0.00000 -0.00993 -0.00999 -1.31550 D31 1.81435 0.00010 0.00000 0.01719 0.01714 1.83149 D32 -2.85973 0.00015 0.00000 0.01058 0.01100 -2.84873 D33 0.33988 0.00029 0.00000 0.01171 0.01213 0.35201 D34 -1.63087 -0.00044 0.00000 0.01172 0.01113 -1.61973 D35 1.56875 -0.00031 0.00000 0.01285 0.01226 1.58101 D36 0.60535 0.00043 0.00000 0.03819 0.03836 0.64371 D37 -2.47822 0.00057 0.00000 0.03932 0.03949 -2.43873 D38 -3.07490 -0.00038 0.00000 -0.00664 -0.00663 -3.08153 D39 0.04711 0.00021 0.00000 0.01783 0.01782 0.06493 D40 -3.02336 -0.00028 0.00000 -0.02627 -0.02627 -3.04963 D41 0.17305 -0.00016 0.00000 -0.02534 -0.02534 0.14770 D42 -3.03172 -0.00004 0.00000 0.43081 0.43083 -2.60089 D43 -0.94786 0.00021 0.00000 0.44326 0.44341 -0.50445 D44 1.17933 -0.00011 0.00000 0.44247 0.44229 1.62162 D45 -2.51696 -0.00020 0.00000 -0.08965 -0.08962 -2.60658 D46 -0.41692 -0.00004 0.00000 -0.09217 -0.09219 -0.50911 D47 1.70639 -0.00054 0.00000 -0.09770 -0.09771 1.60868 Item Value Threshold Converged? Maximum Force 0.002603 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.826024 0.001800 NO RMS Displacement 0.164188 0.001200 NO Predicted change in Energy=-6.074450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147799 2.183356 0.777187 2 1 0 -1.808327 2.978279 1.077334 3 6 0 0.004320 1.720288 1.392123 4 1 0 0.258994 1.660946 2.436791 5 6 0 0.744872 1.178779 0.305503 6 1 0 1.050892 1.793160 -0.549327 7 6 0 -1.217076 1.464707 -0.448913 8 1 0 -1.477770 1.978375 -1.380639 9 6 0 1.534754 -0.063759 0.493942 10 6 0 -1.412198 -0.003165 -0.526988 11 8 0 1.440821 -0.925893 1.335945 12 8 0 -1.206386 -0.720628 -1.481219 13 8 0 2.487133 -0.119543 -0.501257 14 8 0 -1.950474 -0.475790 0.647297 15 6 0 3.317718 -1.311252 -0.533888 16 1 0 4.260270 -0.922884 -0.934253 17 1 0 3.439749 -1.747930 0.462887 18 1 0 2.846252 -2.025108 -1.214636 19 6 0 -2.094378 -1.917809 0.776223 20 1 0 -2.971721 -2.035792 1.418840 21 1 0 -2.242591 -2.387925 -0.202345 22 1 0 -1.177080 -2.280001 1.258223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076238 0.000000 3 C 1.385626 2.228750 0.000000 4 H 2.237469 2.803089 1.076899 0.000000 5 C 2.194052 3.217568 1.422108 2.238515 0.000000 6 H 2.597332 3.496522 2.206773 3.092164 1.096287 7 C 1.422876 2.229329 2.224083 3.247242 2.121353 8 H 2.192512 2.674080 3.154586 4.205934 2.902166 9 C 3.510818 4.557470 2.516302 2.894276 1.484360 10 C 2.559619 3.408779 2.942754 3.787629 2.596725 11 O 4.084188 5.085902 3.011472 3.049642 2.444545 12 O 3.679259 4.537669 3.959794 4.813526 3.256920 13 O 4.488930 5.526249 3.624117 4.094736 2.317752 14 O 2.780686 3.483638 3.032943 3.556639 3.181086 15 C 5.819969 6.875496 4.886548 5.197565 3.677549 16 H 6.467222 7.489554 5.523720 5.835265 4.279253 17 H 6.049744 7.089211 4.969325 5.062997 3.981553 18 H 6.134409 7.207782 5.375850 5.797743 4.122077 19 C 4.208986 4.913672 4.244952 4.593837 4.227502 20 H 4.641079 5.158587 4.792251 5.013942 5.038457 21 H 4.801527 5.533743 4.946550 5.442089 4.680195 22 H 4.489299 5.299123 4.173241 4.356879 4.069979 6 7 8 9 10 6 H 0.000000 7 C 2.293827 0.000000 8 H 2.668242 1.095413 0.000000 9 C 2.184188 3.285993 4.093857 0.000000 10 C 3.048621 1.482840 2.158592 3.119374 0.000000 11 O 3.331598 3.995635 4.932826 1.208746 3.530108 12 O 3.504690 2.416911 2.714477 3.441887 1.211474 13 O 2.392390 4.029113 4.571108 1.378607 3.901152 14 O 3.948194 2.346290 3.218525 3.512848 1.375522 15 C 3.843971 5.317662 5.876678 2.406581 4.907468 16 H 4.221987 5.994787 6.445283 3.194726 5.760958 17 H 4.389822 5.730483 6.439405 2.542913 5.250281 18 H 4.271432 5.410709 5.895134 2.913101 4.763981 19 C 5.041934 3.702976 4.495833 4.085068 2.414455 20 H 5.892025 4.338291 5.116885 5.005264 3.217131 21 H 5.333750 3.994402 4.586709 4.489421 2.545982 22 H 4.982141 4.115671 5.018742 3.584675 2.902799 11 12 13 14 15 11 O 0.000000 12 O 3.871208 0.000000 13 O 2.262804 3.868295 0.000000 14 O 3.489658 2.268081 4.597656 0.000000 15 C 2.677222 4.659806 1.452965 5.463244 0.000000 16 H 3.619820 5.497673 1.994206 6.424526 1.095229 17 H 2.331028 5.140182 2.118655 5.541377 1.095052 18 H 3.112712 4.265748 2.066170 5.373617 1.093293 19 C 3.714137 2.705146 5.084875 1.454905 5.601346 20 H 4.550744 3.640934 6.095725 2.017877 6.625341 21 H 4.251047 2.342886 5.254065 2.112696 5.673287 22 H 2.948398 3.152307 4.603238 2.055856 4.934910 16 17 18 19 20 16 H 0.000000 17 H 1.818228 0.000000 18 H 1.814652 1.800875 0.000000 19 C 6.655611 5.545593 5.327744 0.000000 20 H 7.686176 6.488733 6.386244 1.093895 0.000000 21 H 6.705911 5.756833 5.201220 1.095706 1.812145 22 H 6.017764 4.714951 4.729397 1.097699 1.818288 21 22 21 H 0.000000 22 H 1.811139 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.653873 1.982303 -0.167222 2 1 0 2.471815 2.668997 -0.300306 3 6 0 0.482826 1.860104 -0.897752 4 1 0 0.297728 2.020286 -1.946461 5 6 0 -0.422780 1.308290 0.049755 6 1 0 -0.669004 1.825902 0.984259 7 6 0 1.498209 1.077143 0.919530 8 1 0 1.782652 1.373291 1.935069 9 6 0 -1.416141 0.292446 -0.379919 10 6 0 1.408157 -0.393549 0.752888 11 8 0 -1.425103 -0.425029 -1.352655 12 8 0 1.002899 -1.199768 1.561248 13 8 0 -2.431459 0.266833 0.552300 14 8 0 1.931590 -0.768670 -0.462580 15 6 0 -3.471128 -0.727242 0.347335 16 1 0 -4.350451 -0.229917 0.770402 17 1 0 -3.600589 -0.965843 -0.713537 18 1 0 -3.192506 -1.619695 0.914067 19 6 0 1.811181 -2.171097 -0.830617 20 1 0 2.694893 -2.355240 -1.448477 21 1 0 1.797386 -2.811784 0.058147 22 1 0 0.879483 -2.263325 -1.403656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2832508 0.7297242 0.6106608 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5943326631 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 0.003449 0.004453 -0.021027 Ang= 2.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150260840851 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9962 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 -0.004011872 0.003960824 0.000466773 2 1 0.000006735 0.000640721 -0.000288171 3 6 0.001191500 -0.001991075 -0.000673945 4 1 0.000000777 0.000079194 0.000138599 5 6 0.000933911 -0.000636099 0.000083378 6 1 0.000689904 -0.000945549 -0.000123169 7 6 -0.000178293 -0.001333381 0.002396041 8 1 0.000093950 -0.000287151 0.000439405 9 6 0.000484047 0.002272721 -0.001224820 10 6 0.000967279 -0.000917956 -0.002012987 11 8 -0.001000646 -0.000330790 0.000895902 12 8 -0.000091834 0.000122187 0.000474211 13 8 -0.001947275 -0.001742533 0.001891408 14 8 -0.001145622 0.000697636 0.000474531 15 6 0.002489665 0.001647028 -0.002268619 16 1 0.001197604 -0.001653640 -0.000058422 17 1 0.000006460 0.000460844 0.000660698 18 1 -0.000707601 -0.000005730 -0.000508539 19 6 0.001288362 -0.000204337 -0.000584710 20 1 0.000216627 0.000790976 0.000137275 21 1 0.000019806 -0.000374614 -0.000160695 22 1 -0.000503484 -0.000249275 -0.000154145 ------------------------------------------------------------------- Cartesian Forces: Max 0.004011872 RMS 0.001225137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004806614 RMS 0.000894930 Search for a saddle point. Step number 20 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07351 -0.00021 0.00078 0.00085 0.00359 Eigenvalues --- 0.00863 0.01138 0.01325 0.01486 0.01617 Eigenvalues --- 0.01863 0.02566 0.03222 0.03689 0.03801 Eigenvalues --- 0.04185 0.04342 0.04711 0.05244 0.06008 Eigenvalues --- 0.06013 0.06038 0.06047 0.07901 0.08315 Eigenvalues --- 0.08563 0.11327 0.11395 0.12735 0.13243 Eigenvalues --- 0.13531 0.14289 0.14314 0.14840 0.14879 Eigenvalues --- 0.16983 0.18104 0.21655 0.21882 0.25205 Eigenvalues --- 0.25871 0.25897 0.26212 0.26286 0.26334 Eigenvalues --- 0.26801 0.27097 0.27702 0.27715 0.29152 Eigenvalues --- 0.35393 0.36564 0.37093 0.42617 0.44115 Eigenvalues --- 0.50530 0.50735 0.60700 0.91141 0.91666 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64646 0.28839 0.26013 0.23411 0.21174 D34 A12 D9 A8 A16 1 0.13525 -0.13340 0.13312 0.13104 -0.12857 RFO step: Lambda0=6.685517183D-06 Lambda=-7.03219657D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08145820 RMS(Int)= 0.03013894 Iteration 2 RMS(Cart)= 0.05886502 RMS(Int)= 0.00428230 Iteration 3 RMS(Cart)= 0.00440191 RMS(Int)= 0.00010626 Iteration 4 RMS(Cart)= 0.00001636 RMS(Int)= 0.00010558 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03380 0.00039 0.00000 -0.00229 -0.00229 2.03151 R2 2.61845 0.00261 0.00000 0.00866 0.00878 2.62724 R3 2.68885 0.00088 0.00000 0.00525 0.00533 2.69418 R4 2.03504 0.00013 0.00000 0.00168 0.00168 2.03673 R5 2.68739 0.00066 0.00000 0.00484 0.00487 2.69227 R6 2.07168 -0.00024 0.00000 -0.00078 -0.00078 2.07090 R7 4.00878 0.00067 0.00000 -0.03289 -0.03305 3.97572 R8 2.80503 -0.00034 0.00000 0.00190 0.00190 2.80693 R9 2.07003 -0.00053 0.00000 0.00139 0.00139 2.07142 R10 2.80216 0.00013 0.00000 0.00024 0.00024 2.80240 R11 2.28420 0.00094 0.00000 0.00105 0.00105 2.28525 R12 2.60519 0.00097 0.00000 -0.00462 -0.00462 2.60057 R13 2.28935 -0.00046 0.00000 -0.00128 -0.00128 2.28807 R14 2.59936 -0.00042 0.00000 -0.00070 -0.00070 2.59865 R15 2.74571 0.00139 0.00000 0.00021 0.00021 2.74591 R16 2.74937 -0.00013 0.00000 0.00064 0.00064 2.75001 R17 2.06968 0.00047 0.00000 -0.00155 -0.00155 2.06813 R18 2.06935 0.00042 0.00000 0.00486 0.00486 2.07421 R19 2.06602 0.00063 0.00000 0.00252 0.00252 2.06854 R20 2.06716 -0.00018 0.00000 0.00126 0.00126 2.06842 R21 2.07058 0.00030 0.00000 -0.00108 -0.00108 2.06950 R22 2.07435 -0.00041 0.00000 -0.00242 -0.00242 2.07193 A1 2.25671 0.00126 0.00000 0.02036 0.02023 2.27694 A2 2.19381 0.00092 0.00000 0.01199 0.01192 2.20573 A3 1.82773 -0.00219 0.00000 -0.03383 -0.03375 1.79398 A4 2.27256 -0.00065 0.00000 -0.00930 -0.00935 2.26321 A5 1.79378 0.00122 0.00000 0.01510 0.01506 1.80883 A6 2.21067 -0.00052 0.00000 -0.00399 -0.00402 2.20664 A7 2.12676 0.00025 0.00000 0.00935 0.00935 2.13612 A8 1.30653 -0.00064 0.00000 -0.00801 -0.00817 1.29836 A9 2.09307 0.00059 0.00000 0.00732 0.00739 2.10046 A10 1.47598 0.00063 0.00000 0.01903 0.01908 1.49507 A11 2.00376 -0.00084 0.00000 -0.01967 -0.01973 1.98403 A12 2.27854 0.00020 0.00000 0.00248 0.00259 2.28114 A13 1.28346 0.00148 0.00000 0.02379 0.02389 1.30735 A14 2.10330 -0.00097 0.00000 -0.02380 -0.02385 2.07945 A15 2.15525 0.00137 0.00000 0.04855 0.04867 2.20392 A16 2.19666 -0.00038 0.00000 -0.01111 -0.01109 2.18557 A17 1.57779 -0.00065 0.00000 -0.00683 -0.00727 1.57052 A18 1.96936 -0.00037 0.00000 -0.01932 -0.01951 1.94985 A19 2.27068 -0.00106 0.00000 -0.00814 -0.00814 2.26254 A20 1.88582 -0.00011 0.00000 -0.00210 -0.00210 1.88372 A21 2.12667 0.00117 0.00000 0.01026 0.01026 2.13692 A22 2.22102 0.00036 0.00000 0.00276 0.00275 2.22377 A23 1.92482 -0.00029 0.00000 -0.00253 -0.00253 1.92229 A24 2.13580 -0.00007 0.00000 0.00005 0.00004 2.13585 A25 2.03120 0.00481 0.00000 0.02618 0.02618 2.05738 A26 2.04307 -0.00114 0.00000 -0.00937 -0.00937 2.03370 A27 1.78169 0.00351 0.00000 0.03160 0.03158 1.81326 A28 1.95016 -0.00131 0.00000 0.00963 0.00954 1.95971 A29 1.87864 -0.00121 0.00000 -0.03510 -0.03503 1.84361 A30 1.95870 -0.00078 0.00000 -0.01002 -0.01021 1.94849 A31 1.95523 -0.00052 0.00000 -0.00267 -0.00249 1.95274 A32 1.93313 0.00043 0.00000 0.00693 0.00693 1.94006 A33 1.81140 -0.00145 0.00000 -0.01970 -0.01970 1.79170 A34 1.93852 0.00059 0.00000 -0.00758 -0.00762 1.93090 A35 1.85802 0.00073 0.00000 0.02560 0.02563 1.88364 A36 1.94969 0.00034 0.00000 0.00771 0.00763 1.95732 A37 1.95701 -0.00004 0.00000 -0.00399 -0.00390 1.95311 A38 1.94295 -0.00021 0.00000 -0.00242 -0.00242 1.94053 D1 0.58232 -0.00002 0.00000 0.00265 0.00278 0.58510 D2 -2.67460 0.00031 0.00000 0.01961 0.01975 -2.65485 D3 -2.66272 -0.00011 0.00000 -0.01280 -0.01279 -2.67551 D4 0.36355 0.00022 0.00000 0.00416 0.00419 0.36773 D5 2.79819 -0.00004 0.00000 -0.01653 -0.01659 2.78159 D6 0.66304 -0.00033 0.00000 -0.01522 -0.01507 0.64797 D7 -2.10206 -0.00037 0.00000 -0.02857 -0.02835 -2.13041 D8 -0.24486 0.00001 0.00000 -0.00262 -0.00270 -0.24755 D9 -2.38000 -0.00029 0.00000 -0.00131 -0.00118 -2.38118 D10 1.13809 -0.00032 0.00000 -0.01466 -0.01446 1.12362 D11 1.04194 -0.00015 0.00000 0.00600 0.00594 1.04788 D12 -0.24131 -0.00037 0.00000 -0.00791 -0.00793 -0.24925 D13 -2.48258 -0.00033 0.00000 -0.00743 -0.00748 -2.49006 D14 -2.20943 0.00014 0.00000 0.02159 0.02163 -2.18780 D15 2.79051 -0.00007 0.00000 0.00768 0.00776 2.79827 D16 0.54924 -0.00003 0.00000 0.00816 0.00821 0.55745 D17 0.23893 0.00035 0.00000 0.00562 0.00562 0.24454 D18 2.26488 0.00013 0.00000 -0.00832 -0.00834 2.25654 D19 -1.94237 -0.00104 0.00000 -0.04362 -0.04358 -1.98595 D20 -1.94441 0.00014 0.00000 0.00062 0.00066 -1.94375 D21 0.08155 -0.00009 0.00000 -0.01331 -0.01330 0.06825 D22 2.15748 -0.00125 0.00000 -0.04862 -0.04854 2.10894 D23 2.27494 0.00063 0.00000 0.00903 0.00900 2.28394 D24 -1.98229 0.00040 0.00000 -0.00491 -0.00495 -1.98725 D25 0.09364 -0.00077 0.00000 -0.04021 -0.04020 0.05344 D26 0.35128 0.00001 0.00000 -0.01321 -0.01329 0.33799 D27 -2.78491 -0.00030 0.00000 -0.01720 -0.01727 -2.80218 D28 3.13571 0.00004 0.00000 -0.02009 -0.02005 3.11566 D29 -0.00049 -0.00026 0.00000 -0.02408 -0.02403 -0.02451 D30 -1.31550 0.00028 0.00000 -0.00975 -0.00973 -1.32523 D31 1.83149 -0.00002 0.00000 -0.01374 -0.01370 1.81779 D32 -2.84873 -0.00031 0.00000 0.04488 0.04508 -2.80365 D33 0.35201 -0.00032 0.00000 0.03958 0.03977 0.39179 D34 -1.61973 0.00073 0.00000 0.05807 0.05776 -1.56198 D35 1.58101 0.00072 0.00000 0.05277 0.05245 1.63346 D36 0.64371 -0.00019 0.00000 0.03467 0.03479 0.67850 D37 -2.43873 -0.00020 0.00000 0.02937 0.02948 -2.40925 D38 -3.08153 0.00008 0.00000 0.00330 0.00332 -3.07821 D39 0.06493 -0.00019 0.00000 -0.00022 -0.00024 0.06469 D40 -3.04963 0.00017 0.00000 0.01746 0.01746 -3.03217 D41 0.14770 0.00015 0.00000 0.01235 0.01236 0.16006 D42 -2.60089 -0.00020 0.00000 0.35786 0.35754 -2.24335 D43 -0.50445 0.00031 0.00000 0.36914 0.36929 -0.13515 D44 1.62162 -0.00077 0.00000 0.36034 0.36051 1.98213 D45 -2.60658 -0.00017 0.00000 -0.26068 -0.26082 -2.86740 D46 -0.50911 -0.00032 0.00000 -0.26697 -0.26691 -0.77601 D47 1.60868 0.00023 0.00000 -0.25817 -0.25809 1.35059 Item Value Threshold Converged? Maximum Force 0.004807 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.595084 0.001800 NO RMS Displacement 0.132597 0.001200 NO Predicted change in Energy=-5.070976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162515 2.228268 0.768218 2 1 0 -1.813168 3.041827 1.033656 3 6 0 0.000519 1.768239 1.375330 4 1 0 0.271196 1.749743 2.418413 5 6 0 0.732726 1.186037 0.300785 6 1 0 1.047348 1.763344 -0.575953 7 6 0 -1.223853 1.451335 -0.425611 8 1 0 -1.486602 1.942854 -1.369494 9 6 0 1.526357 -0.050825 0.516714 10 6 0 -1.392513 -0.019734 -0.507422 11 8 0 1.444082 -0.876388 1.396540 12 8 0 -1.132226 -0.738947 -1.446044 13 8 0 2.449040 -0.145034 -0.499947 14 8 0 -1.971843 -0.494734 0.645742 15 6 0 3.292923 -1.327119 -0.544277 16 1 0 4.307277 -0.923162 -0.619347 17 1 0 3.173183 -1.957605 0.346189 18 1 0 2.999764 -1.864930 -1.451480 19 6 0 -2.073566 -1.940746 0.773939 20 1 0 -2.797979 -2.059164 1.585894 21 1 0 -2.425767 -2.387296 -0.161939 22 1 0 -1.084406 -2.325549 1.048926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075028 0.000000 3 C 1.390273 2.242371 0.000000 4 H 2.237779 2.816310 1.077789 0.000000 5 C 2.212843 3.234599 1.424687 2.239447 0.000000 6 H 2.628011 3.522487 2.214358 3.093352 1.095875 7 C 1.425698 2.237503 2.200660 3.226870 2.103862 8 H 2.180896 2.662615 3.126673 4.180357 2.878892 9 C 3.533773 4.580847 2.524757 2.904124 1.485363 10 C 2.594932 3.453264 2.946547 3.802563 2.573660 11 O 4.102198 5.108207 3.013035 3.052287 2.441374 12 O 3.702464 4.572401 3.940716 4.805955 3.199222 13 O 4.503791 5.538451 3.629398 4.104877 2.314877 14 O 2.843370 3.561309 3.089265 3.634730 3.202917 15 C 5.849303 6.902878 4.909792 5.232155 3.685742 16 H 6.463395 7.477527 5.456239 5.715100 4.251210 17 H 6.041351 7.094408 5.000684 5.143935 3.979997 18 H 6.245470 7.308658 5.494201 5.957098 4.185486 19 C 4.267403 4.996128 4.291861 4.671393 4.227993 20 H 4.661053 5.224455 4.746045 4.961925 4.964747 21 H 4.874878 5.592862 5.051587 5.571976 4.791545 22 H 4.563129 5.416646 4.247670 4.507899 4.024043 6 7 8 9 10 6 H 0.000000 7 C 2.297456 0.000000 8 H 2.661359 1.096149 0.000000 9 C 2.171309 3.272326 4.075593 0.000000 10 C 3.022745 1.482965 2.145641 3.093481 0.000000 11 O 3.319084 3.982011 4.918128 1.209304 3.522102 12 O 3.430606 2.418060 2.706196 3.375499 1.210796 13 O 2.369056 4.005504 4.539236 1.376161 3.843603 14 O 3.963202 2.344029 3.199761 3.528612 1.375149 15 C 3.820285 5.304258 5.849578 2.423919 4.864558 16 H 4.224493 6.022389 6.507365 3.128119 5.772029 17 H 4.383490 5.616981 6.314328 2.525257 5.032849 18 H 4.212226 5.467079 5.885016 3.055437 4.856757 19 C 5.028180 3.696911 4.474503 4.073992 2.407489 20 H 5.837096 4.341386 5.144918 4.886354 3.242928 21 H 5.427868 4.031031 4.592431 4.641007 2.606208 22 H 4.889136 4.056915 4.922375 3.503384 2.798915 11 12 13 14 15 11 O 0.000000 12 O 3.838820 0.000000 13 O 2.267483 3.751439 0.000000 14 O 3.518225 2.267193 4.580295 0.000000 15 C 2.718113 4.554237 1.453075 5.461389 0.000000 16 H 3.501982 5.505049 2.018114 6.419607 1.094409 17 H 2.293917 4.820142 2.127379 5.357333 1.097625 18 H 3.392429 4.282663 2.041263 5.567104 1.094624 19 C 3.727511 2.694209 5.030043 1.455243 5.559986 20 H 4.407936 3.702749 5.962033 2.003454 6.494044 21 H 4.437052 2.457484 5.376405 2.107175 5.828686 22 H 2.934988 2.957104 4.431579 2.074122 4.764050 16 17 18 19 20 16 H 0.000000 17 H 1.813423 0.000000 18 H 1.813550 1.808391 0.000000 19 C 6.609984 5.264184 5.540479 0.000000 20 H 7.525840 6.099341 6.548068 1.094563 0.000000 21 H 6.905563 5.638357 5.601086 1.095134 1.816902 22 H 5.815503 4.330853 4.810888 1.096416 1.815386 21 22 21 H 0.000000 22 H 1.808108 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.701976 1.996460 -0.133884 2 1 0 2.520769 2.686884 -0.226500 3 6 0 0.521153 1.894638 -0.860623 4 1 0 0.334048 2.101006 -1.901792 5 6 0 -0.393841 1.314698 0.064682 6 1 0 -0.653759 1.796961 1.013790 7 6 0 1.513858 1.042792 0.909066 8 1 0 1.795506 1.310192 1.934109 9 6 0 -1.399561 0.323299 -0.395707 10 6 0 1.378087 -0.424500 0.742313 11 8 0 -1.415984 -0.349053 -1.400740 12 8 0 0.907183 -1.213965 1.530362 13 8 0 -2.398525 0.263305 0.548904 14 8 0 1.938467 -0.819395 -0.449772 15 6 0 -3.462577 -0.706449 0.351934 16 1 0 -4.378374 -0.115705 0.452277 17 1 0 -3.402573 -1.196834 -0.628220 18 1 0 -3.354205 -1.432256 1.164129 19 6 0 1.758629 -2.214766 -0.821701 20 1 0 2.505531 -2.350994 -1.610148 21 1 0 1.940692 -2.869569 0.037022 22 1 0 0.736894 -2.333857 -1.201177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2689097 0.7392152 0.6122984 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7053506765 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.004381 0.002844 0.007916 Ang= -1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150214375816 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9962 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 0.004120393 -0.005348139 -0.000568988 2 1 0.000213025 -0.000577527 0.000230556 3 6 -0.000469793 0.002010580 0.000662593 4 1 0.000067072 -0.000299740 -0.000200254 5 6 -0.002139229 0.001029627 0.000162457 6 1 -0.000284095 0.000810794 -0.000016633 7 6 -0.000173074 0.001912189 -0.002506082 8 1 -0.000026946 0.000242814 -0.000695375 9 6 -0.000513197 0.000428359 0.001149068 10 6 -0.000339905 0.000271485 0.001918670 11 8 0.000112498 -0.000473536 -0.000368465 12 8 -0.000268067 0.000047877 -0.000201279 13 8 -0.000934312 -0.000760256 0.000349259 14 8 -0.000052074 -0.000365686 0.000451120 15 6 0.000938090 0.000678675 0.000000263 16 1 0.000717385 -0.000800687 0.000041022 17 1 -0.000500928 0.001033523 -0.000119868 18 1 -0.000400458 -0.000030970 -0.000167255 19 6 -0.000026255 0.000041855 -0.000301110 20 1 0.000012896 0.000054436 0.000002575 21 1 0.000039314 0.000060754 0.000065430 22 1 -0.000092341 0.000033572 0.000112294 ------------------------------------------------------------------- Cartesian Forces: Max 0.005348139 RMS 0.001102825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002705573 RMS 0.000744880 Search for a saddle point. Step number 21 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07358 -0.00039 0.00079 0.00087 0.00360 Eigenvalues --- 0.00864 0.01141 0.01331 0.01488 0.01616 Eigenvalues --- 0.01864 0.02564 0.03241 0.03690 0.03802 Eigenvalues --- 0.04192 0.04341 0.04727 0.05311 0.06008 Eigenvalues --- 0.06013 0.06037 0.06045 0.07931 0.08289 Eigenvalues --- 0.08575 0.11323 0.11394 0.12788 0.13270 Eigenvalues --- 0.13532 0.14286 0.14313 0.14843 0.14868 Eigenvalues --- 0.16986 0.18108 0.21655 0.21882 0.25224 Eigenvalues --- 0.25872 0.25897 0.26213 0.26286 0.26335 Eigenvalues --- 0.26800 0.27102 0.27702 0.27716 0.29152 Eigenvalues --- 0.35385 0.36562 0.37087 0.42616 0.44110 Eigenvalues --- 0.50532 0.50735 0.60703 0.91141 0.91666 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64588 0.28938 0.26122 0.23615 0.21273 D34 A12 D9 A8 A16 1 0.14055 -0.13283 0.13169 0.13022 -0.12841 RFO step: Lambda0=8.064135412D-06 Lambda=-5.56636762D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09600476 RMS(Int)= 0.03617298 Iteration 2 RMS(Cart)= 0.06627630 RMS(Int)= 0.00640153 Iteration 3 RMS(Cart)= 0.00729066 RMS(Int)= 0.00011923 Iteration 4 RMS(Cart)= 0.00007547 RMS(Int)= 0.00010960 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03151 -0.00051 0.00000 0.00201 0.00201 2.03352 R2 2.62724 -0.00271 0.00000 -0.00653 -0.00639 2.62085 R3 2.69418 -0.00134 0.00000 -0.00788 -0.00782 2.68636 R4 2.03673 -0.00017 0.00000 -0.00195 -0.00195 2.03477 R5 2.69227 -0.00158 0.00000 -0.00861 -0.00854 2.68373 R6 2.07090 0.00036 0.00000 0.00080 0.00080 2.07170 R7 3.97572 -0.00075 0.00000 0.02912 0.02893 4.00465 R8 2.80693 -0.00024 0.00000 -0.00063 -0.00063 2.80630 R9 2.07142 0.00071 0.00000 -0.00106 -0.00106 2.07036 R10 2.80240 -0.00017 0.00000 0.00031 0.00031 2.80270 R11 2.28525 0.00005 0.00000 0.00040 0.00040 2.28565 R12 2.60057 -0.00021 0.00000 -0.00018 -0.00018 2.60039 R13 2.28807 0.00007 0.00000 -0.00008 -0.00008 2.28799 R14 2.59865 0.00039 0.00000 0.00293 0.00293 2.60159 R15 2.74591 -0.00027 0.00000 0.00098 0.00098 2.74690 R16 2.75001 -0.00020 0.00000 -0.00081 -0.00081 2.74920 R17 2.06813 0.00037 0.00000 -0.00172 -0.00172 2.06641 R18 2.07421 -0.00064 0.00000 0.00100 0.00100 2.07521 R19 2.06854 0.00026 0.00000 0.00260 0.00260 2.07114 R20 2.06842 -0.00001 0.00000 0.00077 0.00077 2.06919 R21 2.06950 -0.00009 0.00000 -0.00155 -0.00155 2.06796 R22 2.07193 -0.00007 0.00000 -0.00077 -0.00077 2.07115 A1 2.27694 -0.00154 0.00000 -0.02199 -0.02205 2.25489 A2 2.20573 -0.00105 0.00000 -0.01192 -0.01194 2.19379 A3 1.79398 0.00259 0.00000 0.03417 0.03425 1.82823 A4 2.26321 0.00096 0.00000 0.01137 0.01125 2.27446 A5 1.80883 -0.00150 0.00000 -0.01740 -0.01745 1.79138 A6 2.20664 0.00050 0.00000 0.00387 0.00379 2.21044 A7 2.13612 0.00013 0.00000 0.00390 0.00391 2.14003 A8 1.29836 0.00095 0.00000 0.01051 0.01036 1.30871 A9 2.10046 -0.00100 0.00000 -0.01425 -0.01418 2.08627 A10 1.49507 -0.00056 0.00000 -0.00987 -0.00985 1.48522 A11 1.98403 0.00079 0.00000 0.01071 0.01067 1.99470 A12 2.28114 -0.00021 0.00000 -0.00061 -0.00048 2.28066 A13 1.30735 -0.00190 0.00000 -0.02434 -0.02423 1.28312 A14 2.07945 0.00132 0.00000 0.02592 0.02586 2.10531 A15 2.20392 -0.00173 0.00000 -0.05007 -0.04993 2.15399 A16 2.18557 0.00039 0.00000 0.00977 0.00982 2.19538 A17 1.57052 0.00094 0.00000 0.00900 0.00861 1.57913 A18 1.94985 0.00037 0.00000 0.01887 0.01868 1.96853 A19 2.26254 0.00057 0.00000 0.00343 0.00343 2.26596 A20 1.88372 -0.00005 0.00000 -0.00317 -0.00318 1.88054 A21 2.13692 -0.00053 0.00000 -0.00025 -0.00026 2.13666 A22 2.22377 -0.00015 0.00000 0.00257 0.00255 2.22632 A23 1.92229 0.00014 0.00000 0.00023 0.00021 1.92250 A24 2.13585 -0.00001 0.00000 -0.00337 -0.00339 2.13246 A25 2.05738 -0.00082 0.00000 0.00361 0.00361 2.06099 A26 2.03370 -0.00001 0.00000 -0.00468 -0.00468 2.02901 A27 1.81326 0.00203 0.00000 0.03742 0.03745 1.85071 A28 1.95971 -0.00187 0.00000 -0.00301 -0.00312 1.95659 A29 1.84361 -0.00039 0.00000 -0.03442 -0.03441 1.80919 A30 1.94849 -0.00011 0.00000 -0.00812 -0.00821 1.94029 A31 1.95274 0.00001 0.00000 0.00142 0.00163 1.95437 A32 1.94006 0.00036 0.00000 0.00695 0.00679 1.94685 A33 1.79170 -0.00011 0.00000 -0.00838 -0.00839 1.78332 A34 1.93090 0.00000 0.00000 -0.00564 -0.00565 1.92525 A35 1.88364 0.00003 0.00000 0.01303 0.01304 1.89668 A36 1.95732 0.00004 0.00000 0.00311 0.00309 1.96041 A37 1.95311 -0.00005 0.00000 -0.00322 -0.00320 1.94991 A38 1.94053 0.00008 0.00000 0.00080 0.00080 1.94133 D1 0.58510 0.00021 0.00000 0.01680 0.01694 0.60204 D2 -2.65485 -0.00021 0.00000 -0.00681 -0.00672 -2.66156 D3 -2.67551 0.00021 0.00000 0.01937 0.01943 -2.65607 D4 0.36773 -0.00020 0.00000 -0.00425 -0.00422 0.36351 D5 2.78159 -0.00005 0.00000 0.00401 0.00392 2.78552 D6 0.64797 0.00039 0.00000 0.00387 0.00401 0.65198 D7 -2.13041 0.00039 0.00000 0.01748 0.01768 -2.11274 D8 -0.24755 0.00001 0.00000 0.00272 0.00265 -0.24491 D9 -2.38118 0.00045 0.00000 0.00258 0.00274 -2.37845 D10 1.12362 0.00045 0.00000 0.01618 0.01640 1.14002 D11 1.04788 0.00036 0.00000 0.00150 0.00141 1.04929 D12 -0.24925 0.00043 0.00000 0.00814 0.00811 -0.24114 D13 -2.49006 0.00028 0.00000 0.00486 0.00483 -2.48522 D14 -2.18780 0.00001 0.00000 -0.02047 -0.02043 -2.20823 D15 2.79827 0.00008 0.00000 -0.01383 -0.01373 2.78453 D16 0.55745 -0.00007 0.00000 -0.01710 -0.01701 0.54045 D17 0.24454 -0.00034 0.00000 -0.00518 -0.00519 0.23936 D18 2.25654 0.00006 0.00000 0.01100 0.01099 2.26754 D19 -1.98595 0.00141 0.00000 0.04570 0.04576 -1.94020 D20 -1.94375 -0.00042 0.00000 -0.01023 -0.01023 -1.95398 D21 0.06825 -0.00003 0.00000 0.00595 0.00595 0.07420 D22 2.10894 0.00133 0.00000 0.04065 0.04071 2.14965 D23 2.28394 -0.00090 0.00000 -0.01548 -0.01550 2.26844 D24 -1.98725 -0.00051 0.00000 0.00070 0.00068 -1.98656 D25 0.05344 0.00085 0.00000 0.03540 0.03545 0.08889 D26 0.33799 0.00030 0.00000 0.01551 0.01546 0.35345 D27 -2.80218 0.00013 0.00000 0.00804 0.00799 -2.79419 D28 3.11566 0.00013 0.00000 0.01772 0.01772 3.13338 D29 -0.02451 -0.00004 0.00000 0.01025 0.01025 -0.01426 D30 -1.32523 -0.00005 0.00000 0.01346 0.01352 -1.31171 D31 1.81779 -0.00023 0.00000 0.00599 0.00605 1.82384 D32 -2.80365 0.00029 0.00000 -0.01001 -0.00976 -2.81341 D33 0.39179 0.00054 0.00000 0.00197 0.00222 0.39401 D34 -1.56198 -0.00095 0.00000 -0.02126 -0.02163 -1.58361 D35 1.63346 -0.00070 0.00000 -0.00929 -0.00965 1.62382 D36 0.67850 0.00008 0.00000 0.00022 0.00032 0.67882 D37 -2.40925 0.00033 0.00000 0.01219 0.01231 -2.39694 D38 -3.07821 -0.00015 0.00000 -0.02353 -0.02354 -3.10175 D39 0.06469 -0.00031 0.00000 -0.03035 -0.03034 0.03434 D40 -3.03217 -0.00023 0.00000 -0.01666 -0.01664 -3.04882 D41 0.16006 0.00001 0.00000 -0.00561 -0.00563 0.15443 D42 -2.24335 0.00006 0.00000 0.40159 0.40133 -1.84201 D43 -0.13515 0.00020 0.00000 0.41357 0.41351 0.27836 D44 1.98213 -0.00069 0.00000 0.39798 0.39829 2.38042 D45 -2.86740 0.00006 0.00000 -0.14240 -0.14243 -3.00983 D46 -0.77601 0.00005 0.00000 -0.14616 -0.14613 -0.92215 D47 1.35059 0.00016 0.00000 -0.14025 -0.14023 1.21036 Item Value Threshold Converged? Maximum Force 0.002706 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.774857 0.001800 NO RMS Displacement 0.151215 0.001200 NO Predicted change in Energy=-4.025109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148817 2.182368 0.738518 2 1 0 -1.804046 2.988134 1.020277 3 6 0 0.014138 1.742642 1.353050 4 1 0 0.280511 1.707000 2.395728 5 6 0 0.742469 1.178415 0.272284 6 1 0 1.045513 1.762249 -0.604737 7 6 0 -1.227640 1.431824 -0.466186 8 1 0 -1.500708 1.917527 -1.409498 9 6 0 1.542590 -0.053103 0.492481 10 6 0 -1.416897 -0.038756 -0.501391 11 8 0 1.457380 -0.886693 1.364716 12 8 0 -1.188153 -0.790487 -1.422534 13 8 0 2.472637 -0.135385 -0.518363 14 8 0 -1.990636 -0.471343 0.672915 15 6 0 3.349741 -1.294139 -0.548651 16 1 0 4.327698 -0.941736 -0.209311 17 1 0 2.979471 -2.109400 0.087114 18 1 0 3.361784 -1.582054 -1.606088 19 6 0 -2.126883 -1.911178 0.830400 20 1 0 -2.719590 -1.988099 1.747862 21 1 0 -2.641819 -2.340795 -0.034353 22 1 0 -1.128768 -2.346578 0.954600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076092 0.000000 3 C 1.386894 2.228853 0.000000 4 H 2.239487 2.806876 1.076755 0.000000 5 C 2.191406 3.212370 1.420167 2.236475 0.000000 6 H 2.606898 3.501922 2.212928 3.096945 1.096296 7 C 1.421562 2.227985 2.224465 3.246659 2.119171 8 H 2.192702 2.672456 3.155475 4.206758 2.899401 9 C 3.507354 4.552765 2.510268 2.883254 1.485031 10 C 2.557857 3.409901 2.942821 3.784463 2.596717 11 O 4.074742 5.076399 2.999414 3.029067 2.443190 12 O 3.675535 4.541435 3.945392 4.793072 3.236710 13 O 4.479583 5.514872 3.615714 4.085551 2.311855 14 O 2.784806 3.481876 3.063240 3.587670 3.217464 15 C 5.829231 6.881927 4.895381 5.205418 3.685828 16 H 6.375784 7.386071 5.315416 5.493791 4.192951 17 H 5.990522 7.052495 5.023347 5.213347 3.980978 18 H 6.325628 7.380395 5.569276 6.027159 4.243735 19 C 4.209770 4.913607 4.267029 4.619200 4.253264 20 H 4.569343 5.111800 4.641937 4.803550 4.918333 21 H 4.825493 5.496508 5.064925 5.552473 4.892063 22 H 4.534141 5.377682 4.264589 4.527075 4.048785 6 7 8 9 10 6 H 0.000000 7 C 2.301217 0.000000 8 H 2.674882 1.095587 0.000000 9 C 2.178641 3.286065 4.094212 0.000000 10 C 3.052500 1.483126 2.158408 3.121946 0.000000 11 O 3.326450 3.992125 4.930538 1.209515 3.530272 12 O 3.489200 2.419675 2.726023 3.415842 1.210755 13 O 2.375954 4.018821 4.560268 1.376068 3.890771 14 O 3.979890 2.345583 3.206739 3.562466 1.376700 15 C 3.828070 5.328235 5.880707 2.426916 4.929407 16 H 4.270905 6.046615 6.601981 3.006494 5.822461 17 H 4.382751 5.526861 6.207092 2.541123 4.895094 18 H 4.189532 5.607643 5.994127 3.170355 5.141781 19 C 5.061400 3.696679 4.479757 4.126943 2.404935 20 H 5.811698 4.338640 5.168028 4.846274 3.249014 21 H 5.545875 4.052042 4.618059 4.797955 2.649141 22 H 4.903212 4.037912 4.889774 3.551019 2.743897 11 12 13 14 15 11 O 0.000000 12 O 3.844069 0.000000 13 O 2.267420 3.827280 0.000000 14 O 3.541175 2.266437 4.631719 0.000000 15 C 2.721767 4.648636 1.453595 5.539751 0.000000 16 H 3.274036 5.649726 2.046207 6.396947 1.093499 17 H 2.333246 4.624679 2.126080 5.265772 1.098156 18 H 3.596659 4.621926 2.016576 5.922494 1.095998 19 C 3.765900 2.685680 5.111574 1.454815 5.681191 20 H 4.336702 3.719004 5.960499 1.996856 6.526280 21 H 4.568944 2.538435 5.590686 2.102170 6.103998 22 H 2.997937 2.841780 4.475390 2.082946 4.839880 16 17 18 19 20 16 H 0.000000 17 H 1.808044 0.000000 18 H 1.814934 1.814164 0.000000 19 C 6.609268 5.163973 6.014172 0.000000 20 H 7.388482 5.937347 6.956793 1.094969 0.000000 21 H 7.110707 5.627362 6.252144 1.094316 1.818443 22 H 5.753372 4.205522 5.225580 1.096007 1.813418 21 22 21 H 0.000000 22 H 1.807591 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.621936 2.000745 -0.146596 2 1 0 2.425965 2.706054 -0.265132 3 6 0 0.454068 1.871023 -0.883299 4 1 0 0.270203 2.032757 -1.931839 5 6 0 -0.444598 1.300513 0.056803 6 1 0 -0.712678 1.799014 0.995682 7 6 0 1.473983 1.084960 0.930570 8 1 0 1.749481 1.374084 1.950776 9 6 0 -1.423468 0.278480 -0.393286 10 6 0 1.405161 -0.385393 0.748940 11 8 0 -1.412443 -0.424240 -1.377658 12 8 0 0.977783 -1.206281 1.529591 13 8 0 -2.432056 0.223465 0.541212 14 8 0 1.988843 -0.743571 -0.445350 15 6 0 -3.494190 -0.749383 0.345311 16 1 0 -4.366869 -0.180916 0.012117 17 1 0 -3.219119 -1.519549 -0.387578 18 1 0 -3.640309 -1.177584 1.343563 19 6 0 1.888721 -2.147020 -0.815207 20 1 0 2.531292 -2.199021 -1.700279 21 1 0 2.251288 -2.781300 -0.000491 22 1 0 0.844049 -2.372077 -1.058603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2893109 0.7240270 0.6060546 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2004142141 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.005377 0.001196 -0.014485 Ang= 1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150193061306 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9962 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 -0.003288580 0.004939194 0.000841024 2 1 -0.000267934 0.000505826 -0.000077346 3 6 -0.000261686 -0.001443588 -0.000710408 4 1 -0.000087833 0.000271574 0.000233302 5 6 0.002669403 -0.001547169 -0.000456403 6 1 -0.000360784 -0.000238265 0.000089342 7 6 0.000024758 -0.001645057 0.001660359 8 1 0.000051085 -0.000205851 0.000596922 9 6 0.001001203 -0.000759963 0.000360126 10 6 0.000108544 -0.000237179 -0.001925118 11 8 0.000187239 0.000244092 -0.000870381 12 8 0.000168865 0.000002955 0.000206412 13 8 -0.000060485 -0.001077396 -0.000184264 14 8 0.000687025 0.000044300 -0.000276472 15 6 -0.000170264 0.000409876 0.000096967 16 1 0.000449045 -0.000318825 0.000149180 17 1 -0.000525763 0.001355664 -0.000383978 18 1 -0.000003030 -0.000208504 0.000289114 19 6 -0.000249266 0.000077796 0.000446210 20 1 -0.000187614 -0.000318019 -0.000020907 21 1 0.000126543 0.000099285 -0.000039908 22 1 -0.000010471 0.000049254 -0.000023773 ------------------------------------------------------------------- Cartesian Forces: Max 0.004939194 RMS 0.001002596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002275707 RMS 0.000718104 Search for a saddle point. Step number 22 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07358 -0.00082 0.00083 0.00094 0.00361 Eigenvalues --- 0.00866 0.01140 0.01334 0.01487 0.01617 Eigenvalues --- 0.01867 0.02564 0.03251 0.03691 0.03803 Eigenvalues --- 0.04207 0.04346 0.04733 0.05412 0.06008 Eigenvalues --- 0.06012 0.06035 0.06045 0.07931 0.08294 Eigenvalues --- 0.08561 0.11315 0.11392 0.12854 0.13300 Eigenvalues --- 0.13530 0.14273 0.14313 0.14844 0.14857 Eigenvalues --- 0.16989 0.18108 0.21659 0.21882 0.25238 Eigenvalues --- 0.25872 0.25895 0.26213 0.26285 0.26336 Eigenvalues --- 0.26801 0.27105 0.27702 0.27715 0.29154 Eigenvalues --- 0.35394 0.36563 0.37096 0.42625 0.44118 Eigenvalues --- 0.50535 0.50736 0.60757 0.91142 0.91667 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64687 0.28765 0.26132 0.23365 0.21362 D34 A12 D9 A8 A16 1 0.13619 -0.13303 0.13273 0.13079 -0.12878 RFO step: Lambda0=8.924292260D-06 Lambda=-9.20286174D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06886530 RMS(Int)= 0.04040287 Iteration 2 RMS(Cart)= 0.06577206 RMS(Int)= 0.00892972 Iteration 3 RMS(Cart)= 0.01432683 RMS(Int)= 0.00027552 Iteration 4 RMS(Cart)= 0.00032799 RMS(Int)= 0.00007772 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00007772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03352 0.00052 0.00000 -0.00147 -0.00147 2.03205 R2 2.62085 0.00199 0.00000 0.00419 0.00427 2.62512 R3 2.68636 0.00145 0.00000 0.00946 0.00953 2.69589 R4 2.03477 0.00020 0.00000 0.00200 0.00200 2.03677 R5 2.68373 0.00178 0.00000 0.01065 0.01066 2.69439 R6 2.07170 -0.00030 0.00000 -0.00073 -0.00073 2.07097 R7 4.00465 0.00087 0.00000 -0.02314 -0.02325 3.98140 R8 2.80630 0.00069 0.00000 -0.00050 -0.00050 2.80580 R9 2.07036 -0.00062 0.00000 0.00052 0.00052 2.07087 R10 2.80270 0.00024 0.00000 -0.00017 -0.00017 2.80253 R11 2.28565 -0.00081 0.00000 -0.00052 -0.00052 2.28513 R12 2.60039 -0.00020 0.00000 0.00166 0.00166 2.60205 R13 2.28799 -0.00013 0.00000 -0.00072 -0.00072 2.28728 R14 2.60159 -0.00007 0.00000 -0.00078 -0.00078 2.60081 R15 2.74690 -0.00114 0.00000 -0.00132 -0.00132 2.74558 R16 2.74920 0.00016 0.00000 -0.00003 -0.00003 2.74918 R17 2.06641 0.00035 0.00000 -0.00031 -0.00031 2.06610 R18 2.07521 -0.00105 0.00000 -0.00192 -0.00192 2.07330 R19 2.07114 -0.00022 0.00000 -0.00067 -0.00067 2.07047 R20 2.06919 0.00011 0.00000 -0.00015 -0.00015 2.06904 R21 2.06796 -0.00007 0.00000 0.00028 0.00028 2.06823 R22 2.07115 -0.00003 0.00000 -0.00043 -0.00043 2.07072 A1 2.25489 0.00131 0.00000 0.02001 0.01994 2.27483 A2 2.19379 0.00097 0.00000 0.01192 0.01187 2.20566 A3 1.82823 -0.00228 0.00000 -0.03172 -0.03160 1.79663 A4 2.27446 -0.00092 0.00000 -0.01003 -0.01013 2.26432 A5 1.79138 0.00145 0.00000 0.01697 0.01690 1.80828 A6 2.21044 -0.00048 0.00000 -0.00431 -0.00438 2.20605 A7 2.14003 -0.00050 0.00000 -0.01534 -0.01535 2.12468 A8 1.30871 -0.00095 0.00000 -0.01072 -0.01082 1.29789 A9 2.08627 0.00097 0.00000 0.01588 0.01593 2.10220 A10 1.48522 0.00023 0.00000 0.00170 0.00167 1.48689 A11 1.99470 -0.00035 0.00000 0.00024 0.00023 1.99493 A12 2.28066 0.00025 0.00000 -0.00019 -0.00009 2.28056 A13 1.28312 0.00165 0.00000 0.02181 0.02181 1.30493 A14 2.10531 -0.00118 0.00000 -0.02294 -0.02294 2.08237 A15 2.15399 0.00144 0.00000 0.04086 0.04092 2.19491 A16 2.19538 -0.00036 0.00000 -0.01050 -0.01043 2.18495 A17 1.57913 -0.00076 0.00000 -0.00225 -0.00264 1.57649 A18 1.96853 -0.00025 0.00000 -0.01505 -0.01511 1.95342 A19 2.26596 0.00005 0.00000 -0.00132 -0.00133 2.26463 A20 1.88054 0.00076 0.00000 0.00558 0.00557 1.88611 A21 2.13666 -0.00081 0.00000 -0.00431 -0.00432 2.13234 A22 2.22632 0.00016 0.00000 0.00025 0.00024 2.22656 A23 1.92250 -0.00019 0.00000 -0.00193 -0.00194 1.92056 A24 2.13246 0.00004 0.00000 0.00218 0.00217 2.13463 A25 2.06099 -0.00224 0.00000 -0.00964 -0.00964 2.05135 A26 2.02901 0.00034 0.00000 0.00279 0.00279 2.03181 A27 1.85071 0.00106 0.00000 0.03623 0.03628 1.88699 A28 1.95659 -0.00205 0.00000 -0.01184 -0.01192 1.94467 A29 1.80919 0.00056 0.00000 -0.02546 -0.02550 1.78369 A30 1.94029 0.00022 0.00000 -0.00541 -0.00541 1.93488 A31 1.95437 0.00005 0.00000 0.00168 0.00181 1.95618 A32 1.94685 0.00017 0.00000 0.00492 0.00473 1.95157 A33 1.78332 0.00059 0.00000 0.00679 0.00679 1.79010 A34 1.92525 -0.00027 0.00000 -0.00091 -0.00092 1.92433 A35 1.89668 -0.00011 0.00000 -0.00340 -0.00340 1.89328 A36 1.96041 -0.00012 0.00000 -0.00180 -0.00181 1.95860 A37 1.94991 -0.00001 0.00000 0.00123 0.00123 1.95114 A38 1.94133 -0.00004 0.00000 -0.00143 -0.00143 1.93990 D1 0.60204 -0.00029 0.00000 -0.01882 -0.01873 0.58331 D2 -2.66156 0.00014 0.00000 0.00445 0.00452 -2.65705 D3 -2.65607 -0.00027 0.00000 -0.01682 -0.01675 -2.67282 D4 0.36351 0.00016 0.00000 0.00645 0.00650 0.37001 D5 2.78552 0.00005 0.00000 -0.00133 -0.00142 2.78410 D6 0.65198 -0.00036 0.00000 0.00021 0.00029 0.65227 D7 -2.11274 -0.00033 0.00000 -0.00571 -0.00553 -2.11827 D8 -0.24491 -0.00002 0.00000 -0.00411 -0.00418 -0.24909 D9 -2.37845 -0.00042 0.00000 -0.00256 -0.00247 -2.38091 D10 1.14002 -0.00039 0.00000 -0.00848 -0.00829 1.13173 D11 1.04929 -0.00058 0.00000 -0.00792 -0.00795 1.04134 D12 -0.24114 -0.00039 0.00000 -0.00922 -0.00929 -0.25043 D13 -2.48522 -0.00031 0.00000 -0.00524 -0.00529 -2.49051 D14 -2.20823 -0.00022 0.00000 0.01356 0.01363 -2.19460 D15 2.78453 -0.00004 0.00000 0.01226 0.01229 2.79683 D16 0.54045 0.00005 0.00000 0.01623 0.01630 0.55674 D17 0.23936 0.00025 0.00000 0.00617 0.00618 0.24554 D18 2.26754 -0.00013 0.00000 -0.00802 -0.00803 2.25951 D19 -1.94020 -0.00123 0.00000 -0.03371 -0.03372 -1.97392 D20 -1.95398 0.00059 0.00000 0.02016 0.02018 -1.93380 D21 0.07420 0.00021 0.00000 0.00597 0.00596 0.08016 D22 2.14965 -0.00089 0.00000 -0.01972 -0.01972 2.12992 D23 2.26844 0.00077 0.00000 0.01833 0.01834 2.28679 D24 -1.98656 0.00039 0.00000 0.00413 0.00413 -1.98243 D25 0.08889 -0.00070 0.00000 -0.02155 -0.02156 0.06733 D26 0.35345 -0.00009 0.00000 0.03091 0.03086 0.38431 D27 -2.79419 -0.00027 0.00000 0.02198 0.02193 -2.77226 D28 3.13338 0.00010 0.00000 0.02959 0.02961 -3.12020 D29 -0.01426 -0.00008 0.00000 0.02066 0.02067 0.00641 D30 -1.31171 0.00026 0.00000 0.03224 0.03228 -1.27943 D31 1.82384 0.00008 0.00000 0.02331 0.02334 1.84718 D32 -2.81341 -0.00038 0.00000 0.00237 0.00246 -2.81095 D33 0.39401 -0.00054 0.00000 -0.00634 -0.00625 0.38776 D34 -1.58361 0.00079 0.00000 0.01819 0.01804 -1.56556 D35 1.62382 0.00063 0.00000 0.00948 0.00933 1.63315 D36 0.67882 -0.00013 0.00000 -0.00044 -0.00039 0.67843 D37 -2.39694 -0.00029 0.00000 -0.00916 -0.00910 -2.40604 D38 -3.10175 0.00001 0.00000 -0.01438 -0.01439 -3.11614 D39 0.03434 -0.00016 0.00000 -0.02250 -0.02249 0.01185 D40 -3.04882 0.00002 0.00000 -0.00087 -0.00087 -3.04968 D41 0.15443 -0.00013 0.00000 -0.00896 -0.00896 0.14547 D42 -1.84201 0.00033 0.00000 0.43166 0.43155 -1.41046 D43 0.27836 0.00009 0.00000 0.44172 0.44155 0.71991 D44 2.38042 -0.00044 0.00000 0.42583 0.42611 2.80653 D45 -3.00983 0.00023 0.00000 0.03994 0.03994 -2.96989 D46 -0.92215 0.00029 0.00000 0.04115 0.04115 -0.88100 D47 1.21036 -0.00001 0.00000 0.03660 0.03660 1.24696 Item Value Threshold Converged? Maximum Force 0.002276 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.726811 0.001800 NO RMS Displacement 0.141846 0.001200 NO Predicted change in Energy=-6.208367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151292 2.223433 0.735137 2 1 0 -1.797062 3.040624 1.002495 3 6 0 0.025565 1.777724 1.323445 4 1 0 0.321385 1.779413 2.359866 5 6 0 0.733771 1.175381 0.242447 6 1 0 1.015782 1.744842 -0.650415 7 6 0 -1.243661 1.422073 -0.441508 8 1 0 -1.530098 1.891698 -1.389304 9 6 0 1.535590 -0.055015 0.460951 10 6 0 -1.424361 -0.049510 -0.475857 11 8 0 1.451061 -0.888391 1.333076 12 8 0 -1.197955 -0.799562 -1.398444 13 8 0 2.460509 -0.147958 -0.554856 14 8 0 -1.976581 -0.484607 0.707324 15 6 0 3.339611 -1.304712 -0.558981 16 1 0 4.151223 -1.117447 0.149253 17 1 0 2.796680 -2.221540 -0.297498 18 1 0 3.693610 -1.322753 -1.595706 19 6 0 -2.105120 -1.924487 0.870635 20 1 0 -2.717919 -2.007973 1.774119 21 1 0 -2.595622 -2.362757 -0.004109 22 1 0 -1.105141 -2.348062 1.016764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075314 0.000000 3 C 1.389156 2.240512 0.000000 4 H 2.237336 2.814414 1.077813 0.000000 5 C 2.212379 3.234489 1.425808 2.240173 0.000000 6 H 2.616298 3.510450 2.208559 3.089526 1.095910 7 C 1.426605 2.238549 2.202835 3.228739 2.106868 8 H 2.183298 2.666834 3.129230 4.182926 2.881115 9 C 3.533530 4.580700 2.526460 2.906079 1.484766 10 C 2.589854 3.445774 2.945938 3.799198 2.583380 11 O 4.100392 5.108497 3.023292 3.073702 2.441952 12 O 3.700384 4.568420 3.943105 4.804622 3.213174 13 O 4.509178 5.542500 3.628390 4.097098 2.317012 14 O 2.831141 3.542119 3.083234 3.624545 3.212115 15 C 5.855831 6.906921 4.901820 5.209720 3.685587 16 H 6.294554 7.307508 5.175113 5.286423 4.116397 17 H 6.034120 7.105126 5.128416 5.403360 4.010762 18 H 6.440601 7.479117 5.620405 6.053254 4.287205 19 C 4.258332 4.976406 4.295488 4.671682 4.250071 20 H 4.630184 5.189577 4.696947 4.891294 4.939021 21 H 4.864742 5.554050 5.077065 5.590606 4.864573 22 H 4.580395 5.432946 4.288899 4.568911 4.049175 6 7 8 9 10 6 H 0.000000 7 C 2.291922 0.000000 8 H 2.655001 1.095860 0.000000 9 C 2.178260 3.274211 4.075729 0.000000 10 C 3.033887 1.483034 2.147988 3.104665 0.000000 11 O 3.325299 3.968491 4.901790 1.209241 3.499144 12 O 3.454586 2.419396 2.711693 3.388800 1.210374 13 O 2.383077 4.024764 4.558667 1.376945 3.886920 14 O 3.970911 2.343591 3.200316 3.546913 1.376289 15 C 3.835142 5.334374 5.883922 2.420020 4.927257 16 H 4.320087 5.991906 6.610561 2.840327 5.711251 17 H 4.362148 5.442520 6.068919 2.619051 4.750444 18 H 4.180248 5.765665 6.136971 3.239452 5.391552 19 C 5.051494 3.696390 4.472274 4.113093 2.406660 20 H 5.822586 4.341389 5.159999 4.861152 3.251347 21 H 5.507478 4.042778 4.599401 4.754878 2.635433 22 H 4.902006 4.044709 4.893395 3.541250 2.759196 11 12 13 14 15 11 O 0.000000 12 O 3.806097 0.000000 13 O 2.265284 3.810589 0.000000 14 O 3.507611 2.267094 4.625386 0.000000 15 C 2.705517 4.642130 1.452899 5.526119 0.000000 16 H 2.957158 5.577645 2.072243 6.185621 1.093334 17 H 2.499350 4.380778 2.116362 5.177897 1.097142 18 H 3.714224 4.923418 1.996008 6.177175 1.095645 19 C 3.732796 2.690190 5.102259 1.454801 5.663304 20 H 4.339168 3.719638 5.974939 2.002068 6.529288 21 H 4.509707 2.518178 5.547352 2.101617 6.054281 22 H 2.960551 2.870487 4.474852 2.080294 4.829841 16 17 18 19 20 16 H 0.000000 17 H 1.803717 0.000000 18 H 1.815610 1.815942 0.000000 19 C 6.349294 5.047813 6.330102 0.000000 20 H 7.114657 5.894745 7.275504 1.094887 0.000000 21 H 6.862524 5.402124 6.570329 1.094463 1.817395 22 H 5.467755 4.119162 5.559160 1.095778 1.813919 21 22 21 H 0.000000 22 H 1.806636 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.652232 2.021857 -0.157420 2 1 0 2.456370 2.727662 -0.264667 3 6 0 0.474251 1.884098 -0.880702 4 1 0 0.281130 2.069374 -1.924761 5 6 0 -0.427994 1.299506 0.055851 6 1 0 -0.684754 1.798187 0.997344 7 6 0 1.489346 1.079230 0.900940 8 1 0 1.766229 1.365681 1.921817 9 6 0 -1.414092 0.280635 -0.384653 10 6 0 1.398604 -0.392703 0.744197 11 8 0 -1.400094 -0.440040 -1.355578 12 8 0 0.956358 -1.193451 1.536805 13 8 0 -2.430949 0.241465 0.542948 14 8 0 1.971104 -0.776312 -0.447131 15 6 0 -3.500175 -0.718308 0.327292 16 1 0 -4.195550 -0.294377 -0.402169 17 1 0 -3.108982 -1.682556 -0.020436 18 1 0 -3.946400 -0.795808 1.324947 19 6 0 1.853340 -2.183156 -0.798368 20 1 0 2.522386 -2.270188 -1.660679 21 1 0 2.173661 -2.810868 0.039021 22 1 0 0.811481 -2.387348 -1.069595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2827929 0.7287395 0.6048077 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2027108650 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.005438 0.001684 0.004676 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150300312730 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9962 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 0.003045617 -0.004707719 -0.000834043 2 1 0.000254675 -0.000560315 0.000038774 3 6 0.000529846 0.001033998 0.000433958 4 1 0.000032931 -0.000177834 -0.000272546 5 6 -0.003487806 0.001844578 0.000539339 6 1 0.000631911 -0.000052478 -0.000149816 7 6 0.000119018 0.001693816 -0.001286121 8 1 0.000064985 0.000117355 -0.000575845 9 6 -0.000724393 -0.000730128 0.000861826 10 6 -0.000612315 0.000360876 0.002156707 11 8 0.000477256 0.000298056 -0.000471283 12 8 -0.000055008 -0.000001694 -0.000378243 13 8 -0.000412183 -0.000259002 0.000104911 14 8 0.000122108 -0.000034005 0.000083354 15 6 0.000035584 0.000259336 -0.000016207 16 1 0.000221478 -0.000188680 0.000238275 17 1 -0.000571594 0.001681020 -0.000141706 18 1 0.000316338 -0.000622587 -0.000095325 19 6 -0.000195861 -0.000067151 -0.000260258 20 1 0.000011912 0.000185175 -0.000098288 21 1 0.000017405 -0.000095714 -0.000034171 22 1 0.000178097 0.000023097 0.000156708 ------------------------------------------------------------------- Cartesian Forces: Max 0.004707719 RMS 0.001010129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002566015 RMS 0.000720748 Search for a saddle point. Step number 23 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07364 -0.00037 0.00083 0.00089 0.00362 Eigenvalues --- 0.00866 0.01141 0.01335 0.01489 0.01616 Eigenvalues --- 0.01867 0.02565 0.03256 0.03691 0.03803 Eigenvalues --- 0.04201 0.04346 0.04732 0.05496 0.06008 Eigenvalues --- 0.06011 0.06033 0.06044 0.07962 0.08302 Eigenvalues --- 0.08583 0.11304 0.11391 0.12886 0.13335 Eigenvalues --- 0.13531 0.14258 0.14314 0.14843 0.14855 Eigenvalues --- 0.16990 0.18110 0.21662 0.21884 0.25264 Eigenvalues --- 0.25872 0.25900 0.26214 0.26283 0.26336 Eigenvalues --- 0.26801 0.27111 0.27701 0.27715 0.29159 Eigenvalues --- 0.35387 0.36561 0.37090 0.42622 0.44115 Eigenvalues --- 0.50539 0.50741 0.60748 0.91143 0.91669 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64672 0.28864 0.25995 0.23502 0.21213 D34 A12 D9 A8 A16 1 0.14000 -0.13303 0.13194 0.13014 -0.12889 RFO step: Lambda0=1.317874539D-05 Lambda=-6.39481628D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08574739 RMS(Int)= 0.03806304 Iteration 2 RMS(Cart)= 0.06666805 RMS(Int)= 0.00717336 Iteration 3 RMS(Cart)= 0.00956449 RMS(Int)= 0.00012376 Iteration 4 RMS(Cart)= 0.00015006 RMS(Int)= 0.00007005 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03205 -0.00057 0.00000 0.00111 0.00111 2.03316 R2 2.62512 -0.00194 0.00000 -0.00325 -0.00321 2.62191 R3 2.69589 -0.00170 0.00000 -0.01087 -0.01079 2.68510 R4 2.03677 -0.00025 0.00000 -0.00178 -0.00178 2.03499 R5 2.69439 -0.00201 0.00000 -0.01261 -0.01264 2.68175 R6 2.07097 0.00026 0.00000 0.00151 0.00151 2.07248 R7 3.98140 -0.00117 0.00000 0.01797 0.01791 3.99932 R8 2.80580 -0.00065 0.00000 -0.00030 -0.00030 2.80551 R9 2.07087 0.00053 0.00000 -0.00010 -0.00010 2.07077 R10 2.80253 -0.00034 0.00000 0.00041 0.00041 2.80293 R11 2.28513 -0.00058 0.00000 -0.00127 -0.00127 2.28386 R12 2.60205 -0.00040 0.00000 0.00371 0.00371 2.60576 R13 2.28728 0.00028 0.00000 0.00141 0.00141 2.28868 R14 2.60081 -0.00019 0.00000 -0.00156 -0.00156 2.59925 R15 2.74558 -0.00090 0.00000 -0.00097 -0.00097 2.74461 R16 2.74918 -0.00007 0.00000 0.00058 0.00058 2.74975 R17 2.06610 0.00029 0.00000 0.00026 0.00026 2.06636 R18 2.07330 -0.00116 0.00000 -0.00374 -0.00374 2.06956 R19 2.07047 0.00020 0.00000 -0.00026 -0.00026 2.07021 R20 2.06904 -0.00010 0.00000 -0.00063 -0.00063 2.06841 R21 2.06823 0.00006 0.00000 0.00115 0.00115 2.06938 R22 2.07072 0.00017 0.00000 0.00109 0.00109 2.07181 A1 2.27483 -0.00112 0.00000 -0.01756 -0.01763 2.25720 A2 2.20566 -0.00091 0.00000 -0.01005 -0.01010 2.19556 A3 1.79663 0.00203 0.00000 0.02750 0.02762 1.82426 A4 2.26432 0.00080 0.00000 0.00729 0.00723 2.27155 A5 1.80828 -0.00133 0.00000 -0.01518 -0.01525 1.79303 A6 2.20605 0.00049 0.00000 0.00609 0.00605 2.21210 A7 2.12468 0.00066 0.00000 0.01879 0.01876 2.14344 A8 1.29789 0.00090 0.00000 0.01021 0.01016 1.30805 A9 2.10220 -0.00090 0.00000 -0.01435 -0.01434 2.08786 A10 1.48689 -0.00006 0.00000 0.00156 0.00153 1.48842 A11 1.99493 0.00010 0.00000 -0.00723 -0.00723 1.98770 A12 2.28056 -0.00020 0.00000 0.00495 0.00506 2.28562 A13 1.30493 -0.00149 0.00000 -0.01908 -0.01913 1.28579 A14 2.08237 0.00112 0.00000 0.02202 0.02202 2.10439 A15 2.19491 -0.00137 0.00000 -0.03274 -0.03276 2.16216 A16 2.18495 0.00028 0.00000 0.00849 0.00858 2.19354 A17 1.57649 0.00066 0.00000 -0.00275 -0.00310 1.57339 A18 1.95342 0.00026 0.00000 0.01098 0.01103 1.96445 A19 2.26463 0.00057 0.00000 0.00640 0.00640 2.27103 A20 1.88611 -0.00021 0.00000 -0.00107 -0.00107 1.88504 A21 2.13234 -0.00035 0.00000 -0.00528 -0.00528 2.12706 A22 2.22656 -0.00038 0.00000 -0.00520 -0.00520 2.22136 A23 1.92056 0.00032 0.00000 0.00432 0.00431 1.92487 A24 2.13463 0.00005 0.00000 0.00052 0.00051 2.13514 A25 2.05135 -0.00235 0.00000 -0.01684 -0.01684 2.03451 A26 2.03181 -0.00012 0.00000 0.00186 0.00186 2.03367 A27 1.88699 0.00062 0.00000 0.03516 0.03521 1.92220 A28 1.94467 -0.00257 0.00000 -0.02806 -0.02807 1.91660 A29 1.78369 0.00143 0.00000 -0.01047 -0.01058 1.77311 A30 1.93488 0.00037 0.00000 -0.00347 -0.00334 1.93154 A31 1.95618 0.00000 0.00000 0.00218 0.00214 1.95832 A32 1.95157 0.00014 0.00000 0.00476 0.00455 1.95612 A33 1.79010 -0.00032 0.00000 0.00207 0.00206 1.79217 A34 1.92433 0.00022 0.00000 0.00832 0.00832 1.93265 A35 1.89328 -0.00011 0.00000 -0.01261 -0.01261 1.88068 A36 1.95860 0.00006 0.00000 -0.00094 -0.00096 1.95764 A37 1.95114 0.00005 0.00000 0.00148 0.00147 1.95261 A38 1.93990 0.00008 0.00000 0.00141 0.00142 1.94132 D1 0.58331 0.00024 0.00000 0.01430 0.01434 0.59765 D2 -2.65705 -0.00014 0.00000 -0.00510 -0.00502 -2.66207 D3 -2.67282 0.00022 0.00000 0.01331 0.01334 -2.65948 D4 0.37001 -0.00015 0.00000 -0.00609 -0.00602 0.36399 D5 2.78410 -0.00002 0.00000 0.00232 0.00225 2.78635 D6 0.65227 0.00036 0.00000 0.00128 0.00133 0.65361 D7 -2.11827 0.00024 0.00000 -0.00263 -0.00248 -2.12075 D8 -0.24909 0.00003 0.00000 0.00407 0.00401 -0.24508 D9 -2.38091 0.00041 0.00000 0.00303 0.00309 -2.37782 D10 1.13173 0.00029 0.00000 -0.00088 -0.00073 1.13100 D11 1.04134 0.00064 0.00000 0.00911 0.00914 1.05048 D12 -0.25043 0.00037 0.00000 0.00855 0.00847 -0.24196 D13 -2.49051 0.00022 0.00000 -0.00106 -0.00110 -2.49161 D14 -2.19460 0.00031 0.00000 -0.00926 -0.00917 -2.20377 D15 2.79683 0.00004 0.00000 -0.00982 -0.00984 2.78698 D16 0.55674 -0.00011 0.00000 -0.01943 -0.01941 0.53733 D17 0.24554 -0.00021 0.00000 -0.00545 -0.00543 0.24010 D18 2.25951 0.00020 0.00000 0.00936 0.00935 2.26886 D19 -1.97392 0.00116 0.00000 0.02438 0.02430 -1.94962 D20 -1.93380 -0.00068 0.00000 -0.02209 -0.02205 -1.95585 D21 0.08016 -0.00027 0.00000 -0.00728 -0.00726 0.07290 D22 2.12992 0.00069 0.00000 0.00774 0.00768 2.13761 D23 2.28679 -0.00069 0.00000 -0.01546 -0.01541 2.27137 D24 -1.98243 -0.00028 0.00000 -0.00065 -0.00063 -1.98306 D25 0.06733 0.00068 0.00000 0.01436 0.01432 0.08164 D26 0.38431 0.00015 0.00000 0.01911 0.01902 0.40333 D27 -2.77226 0.00028 0.00000 0.02351 0.02343 -2.74883 D28 -3.12020 -0.00009 0.00000 0.01537 0.01541 -3.10479 D29 0.00641 0.00004 0.00000 0.01977 0.01982 0.02623 D30 -1.27943 -0.00022 0.00000 0.01386 0.01389 -1.26555 D31 1.84718 -0.00008 0.00000 0.01826 0.01829 1.86547 D32 -2.81095 0.00039 0.00000 -0.00634 -0.00636 -2.81731 D33 0.38776 0.00050 0.00000 0.00069 0.00067 0.38843 D34 -1.56556 -0.00065 0.00000 -0.02461 -0.02461 -1.59017 D35 1.63315 -0.00055 0.00000 -0.01757 -0.01758 1.61557 D36 0.67843 0.00009 0.00000 -0.01286 -0.01284 0.66560 D37 -2.40604 0.00019 0.00000 -0.00583 -0.00581 -2.41185 D38 -3.11614 0.00008 0.00000 0.00441 0.00442 -3.11171 D39 0.01185 0.00022 0.00000 0.00852 0.00851 0.02036 D40 -3.04968 0.00004 0.00000 0.00996 0.00995 -3.03973 D41 0.14547 0.00016 0.00000 0.01679 0.01680 0.16227 D42 -1.41046 0.00056 0.00000 0.41854 0.41867 -0.99179 D43 0.71991 -0.00019 0.00000 0.41997 0.41968 1.13959 D44 2.80653 -0.00041 0.00000 0.40633 0.40648 -3.07018 D45 -2.96989 0.00010 0.00000 0.13922 0.13921 -2.83068 D46 -0.88100 0.00010 0.00000 0.14315 0.14318 -0.73782 D47 1.24696 0.00026 0.00000 0.14197 0.14196 1.38892 Item Value Threshold Converged? Maximum Force 0.002566 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.841608 0.001800 NO RMS Displacement 0.149593 0.001200 NO Predicted change in Energy=-4.988228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138958 2.201162 0.720005 2 1 0 -1.779008 3.017201 1.006318 3 6 0 0.044544 1.766820 1.299406 4 1 0 0.349537 1.757452 2.332141 5 6 0 0.727839 1.172202 0.206959 6 1 0 1.004139 1.730160 -0.695874 7 6 0 -1.264958 1.420870 -0.460761 8 1 0 -1.569210 1.884940 -1.405674 9 6 0 1.534819 -0.054517 0.426069 10 6 0 -1.451739 -0.050569 -0.463509 11 8 0 1.458842 -0.891975 1.294127 12 8 0 -1.259879 -0.812580 -1.385104 13 8 0 2.466049 -0.138762 -0.587389 14 8 0 -1.969836 -0.467782 0.740404 15 6 0 3.336727 -1.301164 -0.574586 16 1 0 3.872267 -1.359836 0.376958 17 1 0 2.747022 -2.208533 -0.742857 18 1 0 4.006451 -1.083805 -1.413849 19 6 0 -2.085481 -1.905196 0.934823 20 1 0 -2.793121 -1.979047 1.766594 21 1 0 -2.461851 -2.390014 0.027919 22 1 0 -1.094222 -2.286614 1.206713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075899 0.000000 3 C 1.387457 2.230403 0.000000 4 H 2.238634 2.806329 1.076871 0.000000 5 C 2.192465 3.213608 1.419120 2.236521 0.000000 6 H 2.611402 3.507112 2.214341 3.098084 1.096708 7 C 1.420893 2.228192 2.220960 3.243483 2.116347 8 H 2.191717 2.672777 3.152081 4.203464 2.895689 9 C 3.510494 4.555611 2.510161 2.884655 1.484609 10 C 2.562972 3.417412 2.941027 3.785392 2.587519 11 O 4.079911 5.084109 3.011554 3.054094 2.444816 12 O 3.678144 4.544845 3.944797 4.797207 3.228784 13 O 4.492282 5.524537 3.613160 4.074175 2.317540 14 O 2.795360 3.500319 3.060010 3.586751 3.201805 15 C 5.828722 6.878828 4.874714 5.169864 3.678947 16 H 6.157171 7.175754 5.027758 5.094099 4.040735 17 H 6.056915 7.131119 5.222802 5.561707 4.050756 18 H 6.466805 7.493129 5.584310 5.956358 4.297195 19 C 4.219506 4.932447 4.260709 4.614846 4.232604 20 H 4.615815 5.154506 4.722513 4.915034 4.975940 21 H 4.827828 5.537283 5.017765 5.514963 4.784930 22 H 4.514312 5.351592 4.211379 4.439087 4.035197 6 7 8 9 10 6 H 0.000000 7 C 2.302116 0.000000 8 H 2.673929 1.095806 0.000000 9 C 2.173810 3.286637 4.092893 0.000000 10 C 3.042421 1.483249 2.155845 3.116231 0.000000 11 O 3.323019 3.980951 4.916227 1.208567 3.502675 12 O 3.473664 2.417175 2.715276 3.415456 1.211119 13 O 2.375251 4.045850 4.587840 1.378907 3.920738 14 O 3.967162 2.346627 3.209588 3.542909 1.375463 15 C 3.826827 5.347703 5.908484 2.408798 4.950326 16 H 4.350310 5.901286 6.581490 2.677672 5.546675 17 H 4.307338 5.417392 5.985458 2.734156 4.729106 18 H 4.177052 5.913503 6.316764 3.248645 5.635828 19 C 5.041899 3.699140 4.484373 4.097612 2.407614 20 H 5.851593 4.342329 5.147003 4.922589 3.239088 21 H 5.432568 4.024202 4.596437 4.646121 2.595155 22 H 4.915021 4.068790 4.944900 3.536032 2.813780 11 12 13 14 15 11 O 0.000000 12 O 3.817856 0.000000 13 O 2.263162 3.869486 0.000000 14 O 3.498911 2.267313 4.642022 0.000000 15 C 2.680667 4.693020 1.452385 5.530220 0.000000 16 H 2.623873 5.453739 2.097244 5.920981 1.093472 17 H 2.746278 4.291436 2.094534 5.242044 1.095165 18 H 3.722935 5.273388 1.987204 6.382499 1.095507 19 C 3.703775 2.693973 5.114084 1.455105 5.660699 20 H 4.414084 3.693869 6.048699 2.003692 6.596642 21 H 4.383975 2.435091 5.452609 2.108242 5.930608 22 H 2.910463 2.986257 4.528532 2.071784 4.876212 16 17 18 19 20 16 H 0.000000 17 H 1.800124 0.000000 18 H 1.816917 1.816977 0.000000 19 C 6.008610 5.124424 6.580470 0.000000 20 H 6.836805 6.086312 7.559818 1.094555 0.000000 21 H 6.426830 5.268718 6.754540 1.095069 1.817036 22 H 5.119904 4.308373 5.859263 1.096357 1.815026 21 22 21 H 0.000000 22 H 1.808495 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.625760 2.004112 -0.186500 2 1 0 2.424304 2.712031 -0.323388 3 6 0 0.448544 1.856554 -0.905823 4 1 0 0.251632 2.007167 -1.953770 5 6 0 -0.434304 1.292463 0.051403 6 1 0 -0.697586 1.798765 0.987944 7 6 0 1.494171 1.099849 0.901586 8 1 0 1.778827 1.402679 1.915517 9 6 0 -1.417676 0.264523 -0.373313 10 6 0 1.419007 -0.373498 0.747872 11 8 0 -1.403052 -0.481413 -1.324101 12 8 0 1.005262 -1.175121 1.555971 13 8 0 -2.446017 0.253180 0.545256 14 8 0 1.973928 -0.756851 -0.450878 15 6 0 -3.501171 -0.720729 0.327141 16 1 0 -3.940657 -0.583757 -0.664711 17 1 0 -3.099447 -1.733785 0.435401 18 1 0 -4.203092 -0.468207 1.129435 19 6 0 1.854804 -2.164042 -0.801528 20 1 0 2.618256 -2.284036 -1.576636 21 1 0 2.047637 -2.798402 0.070010 22 1 0 0.844347 -2.326212 -1.194814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2943213 0.7253479 0.6057063 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4499681796 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007416 -0.000699 -0.002678 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150433018519 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9962 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 -0.002861036 0.004095948 0.000854263 2 1 -0.000207128 0.000489325 -0.000066902 3 6 -0.000590747 -0.000640887 0.000127910 4 1 -0.000033019 0.000112385 0.000164613 5 6 0.003801606 -0.001574207 -0.000728309 6 1 -0.000760769 0.000105950 0.000239845 7 6 -0.000337273 -0.001473669 0.000606620 8 1 -0.000130690 -0.000006796 0.000583197 9 6 0.000318704 -0.000469357 -0.001318311 10 6 0.000309689 -0.000412576 -0.001789746 11 8 -0.000066251 0.000036069 0.000595624 12 8 0.000014075 -0.000103193 0.000273499 13 8 -0.000775809 -0.000688997 0.001749637 14 8 0.000036044 0.000192555 0.000223028 15 6 0.000903488 0.000469466 -0.001613969 16 1 -0.000038309 0.000264157 0.000416632 17 1 -0.000471876 0.000814467 -0.000096960 18 1 0.000822494 -0.001192119 -0.000176397 19 6 -0.000000608 0.000001087 -0.000028805 20 1 -0.000020393 0.000008818 -0.000046085 21 1 0.000003591 -0.000010998 -0.000006295 22 1 0.000084219 -0.000017425 0.000036908 ------------------------------------------------------------------- Cartesian Forces: Max 0.004095948 RMS 0.000992693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002603672 RMS 0.000656644 Search for a saddle point. Step number 24 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07365 -0.00016 0.00081 0.00087 0.00361 Eigenvalues --- 0.00867 0.01141 0.01336 0.01489 0.01617 Eigenvalues --- 0.01867 0.02564 0.03253 0.03693 0.03803 Eigenvalues --- 0.04205 0.04343 0.04730 0.05554 0.06007 Eigenvalues --- 0.06009 0.06033 0.06044 0.07956 0.08301 Eigenvalues --- 0.08571 0.11296 0.11389 0.12903 0.13373 Eigenvalues --- 0.13531 0.14246 0.14313 0.14843 0.14857 Eigenvalues --- 0.16990 0.18112 0.21664 0.21883 0.25284 Eigenvalues --- 0.25872 0.25900 0.26214 0.26280 0.26336 Eigenvalues --- 0.26801 0.27113 0.27701 0.27715 0.29167 Eigenvalues --- 0.35396 0.36560 0.37097 0.42625 0.44121 Eigenvalues --- 0.50542 0.50743 0.60792 0.91144 0.91669 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64682 0.28762 0.26133 0.23381 0.21419 D34 A12 D9 A8 A16 1 0.13776 -0.13301 0.13228 0.13063 -0.12884 RFO step: Lambda0=1.630353066D-05 Lambda=-4.20867009D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10867213 RMS(Int)= 0.05082081 Iteration 2 RMS(Cart)= 0.06748177 RMS(Int)= 0.01715799 Iteration 3 RMS(Cart)= 0.03213236 RMS(Int)= 0.00142793 Iteration 4 RMS(Cart)= 0.00151869 RMS(Int)= 0.00006511 Iteration 5 RMS(Cart)= 0.00000263 RMS(Int)= 0.00006509 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 0.00048 0.00000 -0.00096 -0.00096 2.03220 R2 2.62191 0.00188 0.00000 0.00141 0.00146 2.62337 R3 2.68510 0.00160 0.00000 0.01129 0.01135 2.69645 R4 2.03499 0.00015 0.00000 0.00098 0.00098 2.03597 R5 2.68175 0.00220 0.00000 0.01384 0.01383 2.69558 R6 2.07248 -0.00034 0.00000 -0.00213 -0.00213 2.07035 R7 3.99932 0.00142 0.00000 -0.01138 -0.01145 3.98787 R8 2.80551 0.00094 0.00000 0.00005 0.00005 2.80556 R9 2.07077 -0.00047 0.00000 -0.00064 -0.00064 2.07013 R10 2.80293 0.00029 0.00000 -0.00032 -0.00032 2.80262 R11 2.28386 0.00041 0.00000 0.00103 0.00103 2.28489 R12 2.60576 0.00011 0.00000 -0.00191 -0.00191 2.60385 R13 2.28868 -0.00014 0.00000 -0.00041 -0.00041 2.28827 R14 2.59925 0.00006 0.00000 0.00019 0.00019 2.59944 R15 2.74461 0.00043 0.00000 -0.00021 -0.00021 2.74440 R16 2.74975 0.00001 0.00000 0.00006 0.00006 2.74981 R17 2.06636 0.00033 0.00000 0.00340 0.00340 2.06976 R18 2.06956 -0.00041 0.00000 -0.00165 -0.00165 2.06791 R19 2.07021 0.00040 0.00000 -0.00142 -0.00142 2.06879 R20 2.06841 -0.00002 0.00000 -0.00080 -0.00080 2.06761 R21 2.06938 0.00001 0.00000 0.00146 0.00146 2.07084 R22 2.07181 0.00009 0.00000 0.00129 0.00129 2.07310 A1 2.25720 0.00099 0.00000 0.01556 0.01551 2.27271 A2 2.19556 0.00074 0.00000 0.00791 0.00788 2.20344 A3 1.82426 -0.00173 0.00000 -0.02325 -0.02317 1.80108 A4 2.27155 -0.00065 0.00000 -0.00651 -0.00657 2.26499 A5 1.79303 0.00113 0.00000 0.01499 0.01495 1.80799 A6 2.21210 -0.00045 0.00000 -0.00666 -0.00670 2.20540 A7 2.14344 -0.00067 0.00000 -0.02266 -0.02269 2.12075 A8 1.30805 -0.00082 0.00000 -0.00977 -0.00979 1.29826 A9 2.08786 0.00082 0.00000 0.01733 0.01730 2.10516 A10 1.48842 0.00000 0.00000 -0.00105 -0.00109 1.48733 A11 1.98770 0.00002 0.00000 0.00968 0.00968 1.99738 A12 2.28562 0.00008 0.00000 -0.01235 -0.01215 2.27347 A13 1.28579 0.00134 0.00000 0.01667 0.01664 1.30243 A14 2.10439 -0.00101 0.00000 -0.01977 -0.01978 2.08461 A15 2.16216 0.00104 0.00000 0.02547 0.02550 2.18765 A16 2.19354 -0.00021 0.00000 -0.00531 -0.00523 2.18831 A17 1.57339 -0.00067 0.00000 -0.00070 -0.00089 1.57250 A18 1.96445 -0.00006 0.00000 -0.00596 -0.00594 1.95851 A19 2.27103 -0.00055 0.00000 -0.00504 -0.00506 2.26598 A20 1.88504 0.00038 0.00000 0.00542 0.00540 1.89045 A21 2.12706 0.00017 0.00000 -0.00029 -0.00030 2.12676 A22 2.22136 0.00049 0.00000 0.00265 0.00264 2.22400 A23 1.92487 -0.00045 0.00000 -0.00389 -0.00390 1.92097 A24 2.13514 -0.00004 0.00000 0.00175 0.00174 2.13688 A25 2.03451 0.00120 0.00000 -0.00002 -0.00002 2.03449 A26 2.03367 -0.00017 0.00000 0.00333 0.00333 2.03700 A27 1.92220 -0.00064 0.00000 0.02411 0.02405 1.94625 A28 1.91660 -0.00169 0.00000 -0.03636 -0.03633 1.88026 A29 1.77311 0.00260 0.00000 0.01128 0.01114 1.78425 A30 1.93154 0.00039 0.00000 0.00112 0.00121 1.93274 A31 1.95832 -0.00024 0.00000 0.00294 0.00270 1.96102 A32 1.95612 -0.00037 0.00000 -0.00298 -0.00303 1.95309 A33 1.79217 -0.00002 0.00000 0.00655 0.00654 1.79871 A34 1.93265 0.00001 0.00000 0.00988 0.00988 1.94253 A35 1.88068 -0.00001 0.00000 -0.01683 -0.01681 1.86386 A36 1.95764 -0.00002 0.00000 -0.00317 -0.00320 1.95444 A37 1.95261 0.00002 0.00000 0.00196 0.00197 1.95459 A38 1.94132 0.00001 0.00000 0.00152 0.00154 1.94286 D1 0.59765 -0.00020 0.00000 -0.01675 -0.01672 0.58093 D2 -2.66207 0.00007 0.00000 -0.00046 -0.00041 -2.66248 D3 -2.65948 -0.00018 0.00000 -0.01480 -0.01477 -2.67425 D4 0.36399 0.00008 0.00000 0.00149 0.00154 0.36553 D5 2.78635 0.00004 0.00000 0.00172 0.00168 2.78802 D6 0.65361 -0.00038 0.00000 -0.00015 -0.00010 0.65350 D7 -2.12075 -0.00027 0.00000 0.00222 0.00231 -2.11844 D8 -0.24508 -0.00001 0.00000 -0.00091 -0.00096 -0.24604 D9 -2.37782 -0.00043 0.00000 -0.00279 -0.00274 -2.38056 D10 1.13100 -0.00032 0.00000 -0.00042 -0.00032 1.13068 D11 1.05048 -0.00058 0.00000 -0.00297 -0.00289 1.04759 D12 -0.24196 -0.00028 0.00000 -0.00484 -0.00487 -0.24683 D13 -2.49161 -0.00004 0.00000 0.01249 0.01246 -2.47916 D14 -2.20377 -0.00036 0.00000 0.01250 0.01261 -2.19116 D15 2.78698 -0.00005 0.00000 0.01063 0.01063 2.79761 D16 0.53733 0.00018 0.00000 0.02796 0.02795 0.56528 D17 0.24010 0.00015 0.00000 0.00188 0.00188 0.24198 D18 2.26886 -0.00021 0.00000 -0.01167 -0.01168 2.25718 D19 -1.94962 -0.00092 0.00000 -0.02200 -0.02204 -1.97167 D20 -1.95585 0.00062 0.00000 0.02299 0.02302 -1.93283 D21 0.07290 0.00026 0.00000 0.00944 0.00946 0.08236 D22 2.13761 -0.00045 0.00000 -0.00089 -0.00091 2.13670 D23 2.27137 0.00057 0.00000 0.01517 0.01521 2.28658 D24 -1.98306 0.00021 0.00000 0.00162 0.00165 -1.98141 D25 0.08164 -0.00050 0.00000 -0.00871 -0.00871 0.07293 D26 0.40333 -0.00029 0.00000 -0.01049 -0.01063 0.39270 D27 -2.74883 -0.00019 0.00000 -0.00029 -0.00043 -2.74927 D28 -3.10479 0.00003 0.00000 -0.00373 -0.00363 -3.10841 D29 0.02623 0.00013 0.00000 0.00648 0.00657 0.03280 D30 -1.26555 0.00010 0.00000 -0.00403 -0.00398 -1.26953 D31 1.86547 0.00020 0.00000 0.00618 0.00622 1.87169 D32 -2.81731 -0.00034 0.00000 -0.02194 -0.02192 -2.83923 D33 0.38843 -0.00049 0.00000 -0.03094 -0.03092 0.35751 D34 -1.59017 0.00058 0.00000 -0.00803 -0.00807 -1.59824 D35 1.61557 0.00043 0.00000 -0.01703 -0.01707 1.59850 D36 0.66560 -0.00004 0.00000 -0.01648 -0.01646 0.64914 D37 -2.41185 -0.00019 0.00000 -0.02548 -0.02547 -2.43731 D38 -3.11171 0.00034 0.00000 0.04540 0.04539 -3.06632 D39 0.02036 0.00042 0.00000 0.05455 0.05457 0.07493 D40 -3.03973 0.00018 0.00000 0.02786 0.02786 -3.01187 D41 0.16227 0.00001 0.00000 0.01933 0.01933 0.18160 D42 -0.99179 0.00061 0.00000 0.49609 0.49636 -0.49543 D43 1.13959 -0.00043 0.00000 0.48933 0.48922 1.62881 D44 -3.07018 -0.00022 0.00000 0.47611 0.47595 -2.59422 D45 -2.83068 0.00006 0.00000 0.19083 0.19080 -2.63988 D46 -0.73782 0.00003 0.00000 0.19555 0.19560 -0.54222 D47 1.38892 0.00004 0.00000 0.19263 0.19262 1.58153 Item Value Threshold Converged? Maximum Force 0.002604 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.989767 0.001800 NO RMS Displacement 0.186455 0.001200 NO Predicted change in Energy=-3.658431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155841 2.236011 0.708904 2 1 0 -1.800110 3.053967 0.977861 3 6 0 0.035664 1.808639 1.278855 4 1 0 0.354882 1.831620 2.307613 5 6 0 0.721553 1.185745 0.194285 6 1 0 0.983095 1.741781 -0.712754 7 6 0 -1.273922 1.415703 -0.452646 8 1 0 -1.585223 1.866927 -1.401085 9 6 0 1.523427 -0.044349 0.413408 10 6 0 -1.447594 -0.057170 -0.448736 11 8 0 1.449899 -0.870241 1.293432 12 8 0 -1.266334 -0.821991 -1.369861 13 8 0 2.449851 -0.143839 -0.601699 14 8 0 -1.929544 -0.472272 0.770934 15 6 0 3.271320 -1.341368 -0.616306 16 1 0 3.406812 -1.747792 0.391701 17 1 0 2.782265 -2.073074 -1.266619 18 1 0 4.208598 -0.974417 -1.046825 19 6 0 -1.996983 -1.908771 0.993071 20 1 0 -2.829016 -2.011407 1.696144 21 1 0 -2.181911 -2.448018 0.057184 22 1 0 -1.040913 -2.205273 1.441974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075394 0.000000 3 C 1.388227 2.238639 0.000000 4 H 2.236445 2.811825 1.077391 0.000000 5 C 2.211900 3.234661 1.426441 2.240035 0.000000 6 H 2.615420 3.510875 2.206491 3.086314 1.095581 7 C 1.426901 2.237662 2.206243 3.231875 2.110290 8 H 2.184639 2.667326 3.132531 4.185654 2.886249 9 C 3.530699 4.578653 2.529032 2.910802 1.484638 10 C 2.585329 3.440729 2.943784 3.796565 2.581378 11 O 4.096384 5.105052 3.029303 3.086694 2.442477 12 O 3.699304 4.562868 3.953620 4.815995 3.229435 13 O 4.514685 5.548256 3.630007 4.093339 2.321292 14 O 2.817315 3.534675 3.053290 3.589973 3.179601 15 C 5.844106 6.897807 4.897311 5.207952 3.680308 16 H 6.065403 7.107215 4.979948 5.079093 3.981862 17 H 6.162759 7.233423 5.393604 5.823570 4.123188 18 H 6.493585 7.512111 5.528795 5.828999 4.285573 19 C 4.238808 4.966665 4.246465 4.609752 4.195775 20 H 4.670623 5.218485 4.793044 5.027918 5.008384 21 H 4.839183 5.591535 4.952702 5.460317 4.653294 22 H 4.502844 5.333984 4.158980 4.358220 4.020202 6 7 8 9 10 6 H 0.000000 7 C 2.295236 0.000000 8 H 2.661902 1.095468 0.000000 9 C 2.179555 3.272149 4.075422 0.000000 10 C 3.035486 1.483082 2.151293 3.093609 0.000000 11 O 3.326461 3.961506 4.895353 1.209110 3.477312 12 O 3.473420 2.418391 2.707941 3.401109 1.210900 13 O 2.391499 4.039910 4.578649 1.377898 3.901408 14 O 3.948015 2.343382 3.210620 3.497706 1.375566 15 C 3.840714 5.318595 5.873248 2.407841 4.893403 16 H 4.389914 5.712258 6.418777 2.539553 5.208627 17 H 4.254045 5.411726 5.883592 2.919399 4.756523 18 H 4.230036 6.010304 6.462748 3.194910 5.761212 19 C 5.011709 3.696626 4.489702 4.025588 2.410199 20 H 5.866975 4.333670 5.116769 4.945552 3.213702 21 H 5.307023 4.001589 4.593620 4.431033 2.551732 22 H 4.931399 4.093329 4.996206 3.507617 2.890418 11 12 13 14 15 11 O 0.000000 12 O 3.804389 0.000000 13 O 2.262539 3.854867 0.000000 14 O 3.442676 2.268293 4.601206 0.000000 15 C 2.680790 4.629028 1.452274 5.452407 0.000000 16 H 2.326525 5.079222 2.115486 5.499769 1.095271 17 H 3.126639 4.238753 2.067503 5.377299 1.094292 18 H 3.619126 5.486572 1.995292 6.421307 1.094756 19 C 3.612444 2.701552 5.043075 1.455137 5.537784 20 H 4.446746 3.641026 6.052630 2.008482 6.558237 21 H 4.148221 2.349192 5.215035 2.115822 5.604997 22 H 2.829933 3.141766 4.539994 2.059915 4.855739 16 17 18 19 20 16 H 0.000000 17 H 1.801636 0.000000 18 H 1.819431 1.813776 0.000000 19 C 5.439536 5.289084 6.598744 0.000000 20 H 6.376254 6.345727 7.624123 1.094133 0.000000 21 H 5.642344 5.151319 6.650485 1.095842 1.815369 22 H 4.592888 4.687286 5.938560 1.097040 1.816452 21 22 21 H 0.000000 22 H 1.810648 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.706035 1.980463 -0.176502 2 1 0 2.528773 2.662649 -0.295641 3 6 0 0.525533 1.865213 -0.897825 4 1 0 0.336828 2.041806 -1.943759 5 6 0 -0.391113 1.313229 0.045471 6 1 0 -0.636336 1.833874 0.977722 7 6 0 1.522708 1.059140 0.897557 8 1 0 1.808769 1.352657 1.913463 9 6 0 -1.394931 0.304263 -0.377004 10 6 0 1.394181 -0.411370 0.753987 11 8 0 -1.390244 -0.441469 -1.328743 12 8 0 0.958289 -1.194922 1.567820 13 8 0 -2.431770 0.318758 0.530386 14 8 0 1.917898 -0.815320 -0.452133 15 6 0 -3.474677 -0.673985 0.340900 16 1 0 -3.573887 -0.956201 -0.712727 17 1 0 -3.221026 -1.544835 0.953074 18 1 0 -4.361164 -0.153937 0.717971 19 6 0 1.718246 -2.209527 -0.817851 20 1 0 2.586859 -2.426994 -1.446617 21 1 0 1.682485 -2.852438 0.068860 22 1 0 0.779436 -2.257515 -1.383384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2798190 0.7385318 0.6128189 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0387311851 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.001484 0.001829 0.014473 Ang= 1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150342142730 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9962 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 0.002489740 -0.003658698 -0.001080286 2 1 0.000176805 -0.000419648 0.000036746 3 6 0.000853250 0.000109048 0.000157813 4 1 0.000076788 -0.000117620 -0.000065780 5 6 -0.003569122 0.001667942 0.000473723 6 1 0.000812715 -0.000195074 -0.000319921 7 6 0.000218401 0.001295827 -0.000422237 8 1 0.000086021 -0.000010975 -0.000554380 9 6 -0.000893067 0.001870050 0.000143529 10 6 -0.000301711 0.000574735 0.001635289 11 8 -0.000684741 -0.000322964 0.000805713 12 8 0.000164730 0.000159250 -0.000259000 13 8 -0.002347404 -0.000662028 0.001069173 14 8 0.000112305 -0.000237689 -0.000449334 15 6 0.002147516 0.000823489 -0.001845266 16 1 0.000351169 0.000235207 0.000548440 17 1 -0.000721237 0.000435375 -0.000207695 18 1 0.001302605 -0.001446209 0.000035792 19 6 -0.000265115 0.000038872 0.000350181 20 1 -0.000030763 -0.000229355 0.000068251 21 1 -0.000064321 0.000079719 0.000039180 22 1 0.000085436 0.000010745 -0.000159932 ------------------------------------------------------------------- Cartesian Forces: Max 0.003658698 RMS 0.001034594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003935429 RMS 0.000799407 Search for a saddle point. Step number 25 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07371 0.00024 0.00081 0.00092 0.00361 Eigenvalues --- 0.00867 0.01142 0.01338 0.01494 0.01618 Eigenvalues --- 0.01868 0.02566 0.03257 0.03695 0.03804 Eigenvalues --- 0.04204 0.04348 0.04734 0.05587 0.06004 Eigenvalues --- 0.06009 0.06034 0.06045 0.07972 0.08307 Eigenvalues --- 0.08586 0.11292 0.11387 0.12916 0.13392 Eigenvalues --- 0.13534 0.14244 0.14311 0.14841 0.14863 Eigenvalues --- 0.16996 0.18116 0.21667 0.21887 0.25307 Eigenvalues --- 0.25872 0.25902 0.26214 0.26280 0.26335 Eigenvalues --- 0.26801 0.27116 0.27700 0.27715 0.29175 Eigenvalues --- 0.35391 0.36557 0.37092 0.42633 0.44126 Eigenvalues --- 0.50547 0.50749 0.60807 0.91144 0.91671 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64712 0.28823 0.25939 0.23465 0.21229 D34 A12 D9 A8 A16 1 0.13951 -0.13328 0.13210 0.13007 -0.12877 RFO step: Lambda0=1.187122550D-05 Lambda=-4.63244156D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06701654 RMS(Int)= 0.00545397 Iteration 2 RMS(Cart)= 0.00597307 RMS(Int)= 0.00003126 Iteration 3 RMS(Cart)= 0.00004336 RMS(Int)= 0.00001518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03220 -0.00042 0.00000 0.00051 0.00051 2.03271 R2 2.62337 -0.00137 0.00000 -0.00038 -0.00037 2.62300 R3 2.69645 -0.00159 0.00000 -0.00623 -0.00621 2.69024 R4 2.03597 -0.00004 0.00000 -0.00035 -0.00035 2.03562 R5 2.69558 -0.00216 0.00000 -0.00734 -0.00734 2.68824 R6 2.07035 0.00036 0.00000 0.00100 0.00100 2.07135 R7 3.98787 -0.00137 0.00000 0.00434 0.00433 3.99219 R8 2.80556 -0.00115 0.00000 0.00041 0.00041 2.80597 R9 2.07013 0.00045 0.00000 0.00045 0.00045 2.07058 R10 2.80262 -0.00036 0.00000 0.00000 0.00000 2.80262 R11 2.28489 0.00085 0.00000 0.00005 0.00005 2.28493 R12 2.60385 0.00083 0.00000 -0.00076 -0.00076 2.60309 R13 2.28827 0.00012 0.00000 0.00038 0.00038 2.28865 R14 2.59944 0.00002 0.00000 -0.00029 -0.00029 2.59915 R15 2.74440 0.00172 0.00000 0.00066 0.00066 2.74506 R16 2.74981 0.00016 0.00000 0.00011 0.00011 2.74992 R17 2.06976 0.00046 0.00000 0.00104 0.00104 2.07080 R18 2.06791 0.00015 0.00000 0.00143 0.00143 2.06934 R19 2.06879 0.00062 0.00000 0.00019 0.00019 2.06897 R20 2.06761 0.00009 0.00000 0.00018 0.00018 2.06779 R21 2.07084 -0.00006 0.00000 -0.00050 -0.00050 2.07035 R22 2.07310 0.00001 0.00000 -0.00026 -0.00026 2.07285 A1 2.27271 -0.00086 0.00000 -0.00772 -0.00773 2.26498 A2 2.20344 -0.00071 0.00000 -0.00411 -0.00411 2.19933 A3 1.80108 0.00157 0.00000 0.01183 0.01185 1.81293 A4 2.26499 0.00070 0.00000 0.00408 0.00407 2.26905 A5 1.80799 -0.00119 0.00000 -0.00853 -0.00854 1.79945 A6 2.20540 0.00047 0.00000 0.00371 0.00370 2.20910 A7 2.12075 0.00079 0.00000 0.01357 0.01356 2.13431 A8 1.29826 0.00088 0.00000 0.00555 0.00555 1.30381 A9 2.10516 -0.00096 0.00000 -0.01062 -0.01063 2.09454 A10 1.48733 0.00004 0.00000 0.00157 0.00154 1.48887 A11 1.99738 0.00000 0.00000 -0.00493 -0.00493 1.99245 A12 2.27347 -0.00014 0.00000 0.00494 0.00499 2.27846 A13 1.30243 -0.00122 0.00000 -0.00851 -0.00852 1.29391 A14 2.08461 0.00093 0.00000 0.01039 0.01038 2.09499 A15 2.18765 -0.00091 0.00000 -0.01232 -0.01232 2.17533 A16 2.18831 0.00019 0.00000 0.00302 0.00305 2.19136 A17 1.57250 0.00059 0.00000 -0.00079 -0.00084 1.57166 A18 1.95851 0.00002 0.00000 0.00253 0.00254 1.96105 A19 2.26598 -0.00026 0.00000 0.00060 0.00060 2.26658 A20 1.89045 -0.00105 0.00000 -0.00493 -0.00493 1.88552 A21 2.12676 0.00131 0.00000 0.00432 0.00432 2.13108 A22 2.22400 -0.00066 0.00000 -0.00236 -0.00236 2.22164 A23 1.92097 0.00057 0.00000 0.00287 0.00287 1.92383 A24 2.13688 0.00008 0.00000 -0.00063 -0.00063 2.13625 A25 2.03449 0.00394 0.00000 0.01150 0.01150 2.04599 A26 2.03700 0.00042 0.00000 -0.00042 -0.00042 2.03658 A27 1.94625 -0.00057 0.00000 -0.01275 -0.01275 1.93351 A28 1.88026 -0.00166 0.00000 0.00095 0.00093 1.88119 A29 1.78425 0.00320 0.00000 0.01441 0.01441 1.79866 A30 1.93274 0.00041 0.00000 0.00394 0.00393 1.93667 A31 1.96102 -0.00097 0.00000 -0.00603 -0.00601 1.95501 A32 1.95309 -0.00032 0.00000 -0.00004 -0.00007 1.95302 A33 1.79871 0.00042 0.00000 -0.00043 -0.00044 1.79827 A34 1.94253 -0.00017 0.00000 -0.00404 -0.00404 1.93848 A35 1.86386 -0.00010 0.00000 0.00517 0.00517 1.86903 A36 1.95444 -0.00010 0.00000 0.00038 0.00038 1.95481 A37 1.95459 0.00002 0.00000 0.00005 0.00005 1.95463 A38 1.94286 -0.00004 0.00000 -0.00095 -0.00094 1.94192 D1 0.58093 0.00016 0.00000 0.00765 0.00767 0.58860 D2 -2.66248 -0.00005 0.00000 -0.00015 -0.00013 -2.66261 D3 -2.67425 0.00020 0.00000 0.00776 0.00778 -2.66647 D4 0.36553 -0.00001 0.00000 -0.00004 -0.00002 0.36552 D5 2.78802 -0.00002 0.00000 -0.00040 -0.00041 2.78762 D6 0.65350 0.00034 0.00000 0.00000 0.00002 0.65352 D7 -2.11844 0.00018 0.00000 -0.00286 -0.00283 -2.12127 D8 -0.24604 -0.00004 0.00000 -0.00013 -0.00014 -0.24618 D9 -2.38056 0.00032 0.00000 0.00028 0.00029 -2.38028 D10 1.13068 0.00017 0.00000 -0.00258 -0.00256 1.12812 D11 1.04759 0.00053 0.00000 0.00162 0.00165 1.04924 D12 -0.24683 0.00022 0.00000 0.00197 0.00196 -0.24487 D13 -2.47916 0.00001 0.00000 -0.00561 -0.00562 -2.48478 D14 -2.19116 0.00035 0.00000 -0.00575 -0.00572 -2.19688 D15 2.79761 0.00004 0.00000 -0.00541 -0.00541 2.79221 D16 0.56528 -0.00017 0.00000 -0.01299 -0.01299 0.55229 D17 0.24198 -0.00005 0.00000 -0.00031 -0.00031 0.24168 D18 2.25718 0.00030 0.00000 0.00696 0.00696 2.26414 D19 -1.97167 0.00087 0.00000 0.01071 0.01069 -1.96098 D20 -1.93283 -0.00063 0.00000 -0.01269 -0.01268 -1.94552 D21 0.08236 -0.00028 0.00000 -0.00543 -0.00542 0.07694 D22 2.13670 0.00029 0.00000 -0.00168 -0.00169 2.13501 D23 2.28658 -0.00061 0.00000 -0.00921 -0.00920 2.27739 D24 -1.98141 -0.00027 0.00000 -0.00194 -0.00193 -1.98334 D25 0.07293 0.00031 0.00000 0.00181 0.00180 0.07473 D26 0.39270 0.00022 0.00000 -0.01351 -0.01355 0.37915 D27 -2.74927 0.00014 0.00000 -0.01739 -0.01742 -2.76669 D28 -3.10841 -0.00008 0.00000 -0.01625 -0.01623 -3.12464 D29 0.03280 -0.00016 0.00000 -0.02013 -0.02010 0.01270 D30 -1.26953 -0.00012 0.00000 -0.01539 -0.01539 -1.28491 D31 1.87169 -0.00020 0.00000 -0.01927 -0.01926 1.85243 D32 -2.83923 0.00039 0.00000 0.00892 0.00892 -2.83031 D33 0.35751 0.00044 0.00000 0.01131 0.01130 0.36881 D34 -1.59824 -0.00048 0.00000 0.00067 0.00067 -1.59757 D35 1.59850 -0.00043 0.00000 0.00306 0.00305 1.60155 D36 0.64914 0.00005 0.00000 0.00451 0.00451 0.65365 D37 -2.43731 0.00011 0.00000 0.00689 0.00690 -2.43041 D38 -3.06632 -0.00026 0.00000 -0.01999 -0.01999 -3.08631 D39 0.07493 -0.00033 0.00000 -0.02349 -0.02349 0.05144 D40 -3.01187 -0.00024 0.00000 -0.01446 -0.01446 -3.02634 D41 0.18160 -0.00016 0.00000 -0.01215 -0.01215 0.16946 D42 -0.49543 0.00022 0.00000 -0.16340 -0.16343 -0.65886 D43 1.62881 -0.00071 0.00000 -0.16579 -0.16581 1.46300 D44 -2.59422 -0.00023 0.00000 -0.15856 -0.15851 -2.75274 D45 -2.63988 -0.00013 0.00000 -0.06297 -0.06297 -2.70286 D46 -0.54222 -0.00009 0.00000 -0.06478 -0.06478 -0.60700 D47 1.58153 -0.00030 0.00000 -0.06502 -0.06502 1.51651 Item Value Threshold Converged? Maximum Force 0.003935 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.333830 0.001800 NO RMS Displacement 0.068547 0.001200 NO Predicted change in Energy=-2.482841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150068 2.221943 0.710407 2 1 0 -1.794021 3.038816 0.984444 3 6 0 0.036714 1.793997 1.289231 4 1 0 0.347134 1.803813 2.320693 5 6 0 0.723420 1.183595 0.203179 6 1 0 0.994399 1.736927 -0.703382 7 6 0 -1.269160 1.417961 -0.458399 8 1 0 -1.576261 1.871771 -1.407247 9 6 0 1.527440 -0.044163 0.428905 10 6 0 -1.445097 -0.054645 -0.454245 11 8 0 1.459830 -0.862612 1.316359 12 8 0 -1.257269 -0.818659 -1.374986 13 8 0 2.442395 -0.149019 -0.595478 14 8 0 -1.939655 -0.471063 0.759743 15 6 0 3.292355 -1.326938 -0.609423 16 1 0 3.583467 -1.608416 0.408833 17 1 0 2.735864 -2.135208 -1.095368 18 1 0 4.151052 -1.005240 -1.207633 19 6 0 -2.027304 -1.908088 0.971573 20 1 0 -2.820767 -1.999324 1.719518 21 1 0 -2.278632 -2.428736 0.040951 22 1 0 -1.055861 -2.236298 1.361157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075664 0.000000 3 C 1.388029 2.234739 0.000000 4 H 2.238184 2.809865 1.077205 0.000000 5 C 2.201228 3.223310 1.422556 2.238332 0.000000 6 H 2.613959 3.509838 2.211544 3.093292 1.096111 7 C 1.423615 2.232588 2.213802 3.238000 2.112578 8 H 2.188315 2.670131 3.143044 4.195427 2.890603 9 C 3.519024 4.565686 2.518186 2.896032 1.484854 10 C 2.574162 3.429442 2.941589 3.790282 2.582230 11 O 4.085734 5.091056 3.013896 3.058856 2.443038 12 O 3.688579 4.553583 3.949482 4.807235 3.228429 13 O 4.498065 5.532239 3.621428 4.087509 2.317022 14 O 2.806807 3.520078 3.052357 3.583438 3.184277 15 C 5.837091 6.889952 4.893294 5.202068 3.682734 16 H 6.096635 7.130601 4.993093 5.076650 4.002186 17 H 6.111142 7.184428 5.330139 5.735102 4.092751 18 H 6.495804 7.516880 5.567570 5.899971 4.304655 19 C 4.230238 4.952418 4.250472 4.608285 4.208969 20 H 4.650661 5.193977 4.768609 4.986067 4.999152 21 H 4.832250 5.569483 4.974987 5.477804 4.699741 22 H 4.506469 5.339814 4.176382 4.383104 4.025223 6 7 8 9 10 6 H 0.000000 7 C 2.299012 0.000000 8 H 2.668689 1.095704 0.000000 9 C 2.176806 3.278122 4.083530 0.000000 10 C 3.036930 1.483084 2.153253 3.100974 0.000000 11 O 3.324693 3.974690 4.910471 1.209135 3.496634 12 O 3.471610 2.417176 2.709466 3.407120 1.211099 13 O 2.380153 4.031111 4.570794 1.377497 3.891201 14 O 3.952800 2.345600 3.211972 3.508909 1.375411 15 C 3.831018 5.325852 5.879769 2.416311 4.907776 16 H 4.373970 5.784379 6.483258 2.583512 5.333438 17 H 4.263776 5.391749 5.894706 2.855900 4.713832 18 H 4.211675 5.984309 6.412421 3.238096 5.726090 19 C 5.022181 3.698946 4.488826 4.050298 2.409807 20 H 5.863916 4.339198 5.129409 4.939155 3.224824 21 H 5.349721 4.008174 4.591836 4.508091 2.564431 22 H 4.924673 4.087773 4.981074 3.513972 2.864750 11 12 13 14 15 11 O 0.000000 12 O 3.824643 0.000000 13 O 2.264900 3.839734 0.000000 14 O 3.466933 2.267937 4.598119 0.000000 15 C 2.698589 4.641499 1.452625 5.475497 0.000000 16 H 2.426863 5.219046 2.107255 5.649919 1.095819 17 H 3.010680 4.213857 2.069048 5.298235 1.095046 18 H 3.692365 5.414125 2.006828 6.422820 1.094854 19 C 3.656774 2.699287 5.052542 1.455197 5.579969 20 H 4.447264 3.662575 6.040175 2.008261 6.576194 21 H 4.249176 2.374955 5.281121 2.112830 5.716016 22 H 2.866657 3.088162 4.519176 2.063697 4.859743 16 17 18 19 20 16 H 0.000000 17 H 1.805149 0.000000 18 H 1.816297 1.814439 0.000000 19 C 5.646878 5.197268 6.613332 0.000000 20 H 6.548658 6.230425 7.626446 1.094225 0.000000 21 H 5.930637 5.150004 6.702696 1.095580 1.815459 22 H 4.777502 4.519061 5.935161 1.096904 1.816444 21 22 21 H 0.000000 22 H 1.809735 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.678316 1.985627 -0.170434 2 1 0 2.493909 2.676161 -0.293009 3 6 0 0.501264 1.863806 -0.895922 4 1 0 0.312558 2.032288 -1.943002 5 6 0 -0.404351 1.307848 0.049824 6 1 0 -0.660150 1.818172 0.985556 7 6 0 1.512030 1.069300 0.906308 8 1 0 1.796089 1.361038 1.923543 9 6 0 -1.401135 0.295805 -0.382590 10 6 0 1.399404 -0.401411 0.751829 11 8 0 -1.396962 -0.433298 -1.347162 12 8 0 0.968521 -1.193287 1.560552 13 8 0 -2.424900 0.284762 0.538974 14 8 0 1.933087 -0.795266 -0.453084 15 6 0 -3.482892 -0.691598 0.345340 16 1 0 -3.710508 -0.812184 -0.719774 17 1 0 -3.149290 -1.637755 0.784229 18 1 0 -4.323041 -0.258794 0.898094 19 6 0 1.763817 -2.194053 -0.816867 20 1 0 2.601172 -2.375061 -1.497603 21 1 0 1.807123 -2.839034 0.067678 22 1 0 0.795456 -2.280059 -1.324880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2823527 0.7346380 0.6118762 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8708482310 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002573 -0.000619 -0.004647 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150565083148 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9962 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 -0.000255519 0.000275340 0.000120282 2 1 0.000006752 0.000047326 -0.000013517 3 6 -0.000030530 0.000022181 0.000038270 4 1 -0.000021874 -0.000019999 0.000007405 5 6 0.000419687 -0.000189828 -0.000228658 6 1 -0.000052511 0.000029101 0.000004044 7 6 -0.000070412 -0.000111843 0.000015442 8 1 -0.000032947 0.000020524 0.000051006 9 6 0.000018954 -0.000366859 0.000006139 10 6 0.000152450 -0.000074440 -0.000099801 11 8 0.000127422 0.000075781 -0.000008378 12 8 -0.000022060 -0.000013769 0.000022683 13 8 0.000126853 0.000537112 -0.000001003 14 8 -0.000190085 0.000021690 -0.000021482 15 6 -0.000217444 -0.000329209 0.000203090 16 1 0.000011348 0.000003560 -0.000091370 17 1 0.000076696 -0.000003300 0.000024473 18 1 -0.000114078 0.000070988 -0.000003365 19 6 0.000097662 -0.000004946 -0.000029248 20 1 0.000034157 0.000047032 0.000036275 21 1 -0.000046960 -0.000019006 -0.000004659 22 1 -0.000017561 -0.000017436 -0.000027629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537112 RMS 0.000137035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530090 RMS 0.000084606 Search for a saddle point. Step number 26 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07372 -0.00004 0.00082 0.00086 0.00361 Eigenvalues --- 0.00867 0.01142 0.01337 0.01509 0.01623 Eigenvalues --- 0.01867 0.02565 0.03257 0.03695 0.03804 Eigenvalues --- 0.04205 0.04346 0.04733 0.05596 0.06006 Eigenvalues --- 0.06009 0.06035 0.06046 0.07971 0.08308 Eigenvalues --- 0.08582 0.11300 0.11389 0.12921 0.13393 Eigenvalues --- 0.13535 0.14256 0.14314 0.14843 0.14890 Eigenvalues --- 0.16999 0.18118 0.21680 0.21894 0.25309 Eigenvalues --- 0.25872 0.25906 0.26214 0.26282 0.26336 Eigenvalues --- 0.26801 0.27116 0.27700 0.27715 0.29174 Eigenvalues --- 0.35395 0.36560 0.37096 0.42636 0.44130 Eigenvalues --- 0.50552 0.50753 0.60803 0.91145 0.91672 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64687 0.28783 0.26051 0.23419 0.21355 D34 A12 D9 A8 A16 1 0.13851 -0.13328 0.13210 0.13030 -0.12878 RFO step: Lambda0=1.925359843D-07 Lambda=-1.83626895D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08818180 RMS(Int)= 0.05944269 Iteration 2 RMS(Cart)= 0.08479934 RMS(Int)= 0.01973507 Iteration 3 RMS(Cart)= 0.03692352 RMS(Int)= 0.00187628 Iteration 4 RMS(Cart)= 0.00196519 RMS(Int)= 0.00006198 Iteration 5 RMS(Cart)= 0.00000395 RMS(Int)= 0.00006193 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03271 0.00003 0.00000 -0.00072 -0.00072 2.03199 R2 2.62300 0.00014 0.00000 0.00037 0.00037 2.62336 R3 2.69024 0.00016 0.00000 0.00609 0.00610 2.69634 R4 2.03562 0.00000 0.00000 0.00025 0.00025 2.03587 R5 2.68824 0.00020 0.00000 0.00737 0.00736 2.69560 R6 2.07135 0.00000 0.00000 -0.00081 -0.00081 2.07054 R7 3.99219 0.00020 0.00000 -0.00325 -0.00325 3.98894 R8 2.80597 0.00005 0.00000 -0.00066 -0.00066 2.80531 R9 2.07058 -0.00003 0.00000 -0.00052 -0.00052 2.07006 R10 2.80262 0.00006 0.00000 0.00022 0.00022 2.80284 R11 2.28493 -0.00006 0.00000 -0.00090 -0.00090 2.28404 R12 2.60309 -0.00020 0.00000 0.00128 0.00128 2.60437 R13 2.28865 -0.00001 0.00000 -0.00138 -0.00138 2.28727 R14 2.59915 -0.00001 0.00000 0.00159 0.00159 2.60074 R15 2.74506 0.00007 0.00000 0.00259 0.00259 2.74765 R16 2.74992 -0.00001 0.00000 -0.00093 -0.00093 2.74899 R17 2.07080 -0.00008 0.00000 -0.00648 -0.00648 2.06432 R18 2.06934 -0.00005 0.00000 -0.00145 -0.00145 2.06789 R19 2.06897 -0.00007 0.00000 0.00045 0.00045 2.06943 R20 2.06779 0.00000 0.00000 0.00178 0.00178 2.06956 R21 2.07035 0.00002 0.00000 -0.00270 -0.00270 2.06764 R22 2.07285 -0.00002 0.00000 -0.00199 -0.00199 2.07086 A1 2.26498 0.00005 0.00000 0.00687 0.00685 2.27183 A2 2.19933 0.00005 0.00000 0.00417 0.00416 2.20349 A3 1.81293 -0.00010 0.00000 -0.01157 -0.01155 1.80138 A4 2.26905 -0.00005 0.00000 -0.00418 -0.00419 2.26486 A5 1.79945 0.00009 0.00000 0.00860 0.00860 1.80804 A6 2.20910 -0.00003 0.00000 -0.00396 -0.00396 2.20514 A7 2.13431 -0.00005 0.00000 -0.01178 -0.01180 2.12251 A8 1.30381 -0.00007 0.00000 -0.00572 -0.00573 1.29808 A9 2.09454 0.00004 0.00000 0.00552 0.00553 2.10006 A10 1.48887 -0.00001 0.00000 -0.00314 -0.00317 1.48570 A11 1.99245 0.00001 0.00000 0.00635 0.00636 1.99881 A12 2.27846 0.00004 0.00000 0.00290 0.00290 2.28136 A13 1.29391 0.00008 0.00000 0.00826 0.00824 1.30215 A14 2.09499 -0.00007 0.00000 -0.01070 -0.01069 2.08430 A15 2.17533 0.00009 0.00000 0.00908 0.00902 2.18435 A16 2.19136 -0.00002 0.00000 -0.00463 -0.00462 2.18674 A17 1.57166 0.00001 0.00000 0.00652 0.00646 1.57811 A18 1.96105 -0.00003 0.00000 -0.00098 -0.00096 1.96009 A19 2.26658 0.00011 0.00000 0.00378 0.00378 2.27035 A20 1.88552 -0.00009 0.00000 0.00195 0.00195 1.88747 A21 2.13108 -0.00002 0.00000 -0.00572 -0.00572 2.12536 A22 2.22164 0.00006 0.00000 0.00809 0.00808 2.22972 A23 1.92383 -0.00006 0.00000 -0.00603 -0.00603 1.91780 A24 2.13625 -0.00001 0.00000 -0.00228 -0.00229 2.13396 A25 2.04599 -0.00053 0.00000 -0.02422 -0.02422 2.02177 A26 2.03658 -0.00001 0.00000 -0.00750 -0.00750 2.02907 A27 1.93351 0.00008 0.00000 -0.01930 -0.01937 1.91414 A28 1.88119 0.00012 0.00000 0.04194 0.04203 1.92322 A29 1.79866 -0.00022 0.00000 -0.02499 -0.02504 1.77361 A30 1.93667 -0.00002 0.00000 -0.00479 -0.00472 1.93195 A31 1.95501 0.00003 0.00000 0.00888 0.00863 1.96364 A32 1.95302 0.00000 0.00000 -0.00188 -0.00174 1.95128 A33 1.79827 -0.00009 0.00000 -0.01749 -0.01752 1.78075 A34 1.93848 0.00003 0.00000 -0.01545 -0.01548 1.92300 A35 1.86903 0.00004 0.00000 0.03200 0.03204 1.90108 A36 1.95481 0.00002 0.00000 0.00689 0.00675 1.96156 A37 1.95463 -0.00001 0.00000 -0.00619 -0.00611 1.94852 A38 1.94192 0.00000 0.00000 -0.00010 -0.00007 1.94185 D1 0.58860 0.00000 0.00000 0.00097 0.00099 0.58959 D2 -2.66261 0.00003 0.00000 0.00539 0.00542 -2.65718 D3 -2.66647 -0.00001 0.00000 -0.00411 -0.00409 -2.67056 D4 0.36552 0.00001 0.00000 0.00031 0.00034 0.36586 D5 2.78762 -0.00002 0.00000 -0.00454 -0.00454 2.78307 D6 0.65352 -0.00003 0.00000 -0.00304 -0.00302 0.65050 D7 -2.12127 0.00001 0.00000 0.00627 0.00630 -2.11497 D8 -0.24618 0.00000 0.00000 -0.00001 -0.00003 -0.24621 D9 -2.38028 -0.00002 0.00000 0.00149 0.00150 -2.37878 D10 1.12812 0.00003 0.00000 0.01080 0.01081 1.13893 D11 1.04924 -0.00006 0.00000 -0.00480 -0.00479 1.04445 D12 -0.24487 -0.00002 0.00000 -0.00208 -0.00209 -0.24696 D13 -2.48478 -0.00004 0.00000 -0.00306 -0.00307 -2.48784 D14 -2.19688 -0.00004 0.00000 -0.00065 -0.00062 -2.19750 D15 2.79221 0.00000 0.00000 0.00208 0.00207 2.79428 D16 0.55229 -0.00002 0.00000 0.00109 0.00110 0.55340 D17 0.24168 0.00001 0.00000 0.00045 0.00046 0.24214 D18 2.26414 -0.00002 0.00000 -0.00742 -0.00741 2.25672 D19 -1.96098 -0.00007 0.00000 -0.00516 -0.00520 -1.96617 D20 -1.94552 0.00004 0.00000 0.01023 0.01024 -1.93528 D21 0.07694 0.00001 0.00000 0.00236 0.00236 0.07930 D22 2.13501 -0.00003 0.00000 0.00461 0.00457 2.13959 D23 2.27739 0.00001 0.00000 0.00341 0.00343 2.28081 D24 -1.98334 -0.00002 0.00000 -0.00446 -0.00445 -1.98779 D25 0.07473 -0.00006 0.00000 -0.00221 -0.00224 0.07250 D26 0.37915 -0.00003 0.00000 -0.00251 -0.00251 0.37664 D27 -2.76669 -0.00001 0.00000 -0.00237 -0.00237 -2.76906 D28 -3.12464 -0.00003 0.00000 -0.00481 -0.00481 -3.12945 D29 0.01270 -0.00001 0.00000 -0.00467 -0.00467 0.00803 D30 -1.28491 0.00001 0.00000 -0.00104 -0.00104 -1.28595 D31 1.85243 0.00003 0.00000 -0.00090 -0.00090 1.85153 D32 -2.83031 -0.00005 0.00000 0.02914 0.02910 -2.80121 D33 0.36881 -0.00002 0.00000 0.03369 0.03367 0.40248 D34 -1.59757 0.00003 0.00000 0.04195 0.04196 -1.55561 D35 1.60155 0.00007 0.00000 0.04650 0.04653 1.64808 D36 0.65365 0.00000 0.00000 0.03983 0.03984 0.69349 D37 -2.43041 0.00004 0.00000 0.04439 0.04440 -2.38601 D38 -3.08631 0.00016 0.00000 0.03218 0.03218 -3.05413 D39 0.05144 0.00018 0.00000 0.03233 0.03233 0.08377 D40 -3.02634 -0.00004 0.00000 -0.01586 -0.01585 -3.04219 D41 0.16946 0.00000 0.00000 -0.01198 -0.01200 0.15746 D42 -0.65886 -0.00008 0.00000 -0.51260 -0.51233 -1.17119 D43 1.46300 0.00002 0.00000 -0.50332 -0.50325 0.95975 D44 -2.75274 -0.00003 0.00000 -0.49935 -0.49969 3.03075 D45 -2.70286 -0.00008 0.00000 -0.36229 -0.36248 -3.06534 D46 -0.60700 -0.00010 0.00000 -0.37189 -0.37174 -0.97874 D47 1.51651 -0.00005 0.00000 -0.36071 -0.36067 1.15584 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.992118 0.001800 NO RMS Displacement 0.194419 0.001200 NO Predicted change in Energy=-1.999727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160431 2.212421 0.721562 2 1 0 -1.816596 3.021590 0.987878 3 6 0 0.023413 1.788857 1.310010 4 1 0 0.319166 1.796014 2.345933 5 6 0 0.739302 1.191303 0.230567 6 1 0 1.012173 1.762632 -0.663660 7 6 0 -1.245074 1.409876 -0.455144 8 1 0 -1.539723 1.873693 -1.402782 9 6 0 1.556970 -0.026900 0.456738 10 6 0 -1.412556 -0.063724 -0.473596 11 8 0 1.492841 -0.855335 1.334487 12 8 0 -1.172517 -0.825519 -1.383017 13 8 0 2.487758 -0.113151 -0.555960 14 8 0 -1.977393 -0.485419 0.708435 15 6 0 3.309156 -1.312893 -0.561224 16 1 0 3.964197 -1.313933 0.312983 17 1 0 2.675109 -2.204717 -0.570362 18 1 0 3.862207 -1.197465 -1.499330 19 6 0 -2.086719 -1.924327 0.892167 20 1 0 -2.626811 -1.992711 1.842437 21 1 0 -2.644545 -2.369435 0.062787 22 1 0 -1.079953 -2.350445 0.967922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075282 0.000000 3 C 1.388224 2.238087 0.000000 4 H 2.236333 2.812087 1.077338 0.000000 5 C 2.211955 3.233587 1.426452 2.239858 0.000000 6 H 2.615599 3.509201 2.207648 3.088531 1.095681 7 C 1.426842 2.237537 2.206458 3.231405 2.110858 8 H 2.184362 2.666380 3.132066 4.185017 2.885731 9 C 3.531141 4.577810 2.525241 2.902452 1.484504 10 C 2.583178 3.437778 2.945389 3.795686 2.588712 11 O 4.102031 5.109116 3.025156 3.070861 2.444420 12 O 3.695738 4.564672 3.939240 4.796105 3.213452 13 O 4.511057 5.544141 3.629391 4.094959 2.318906 14 O 2.818855 3.521798 3.088277 3.627743 3.228031 15 C 5.835288 6.889180 4.890652 5.201625 3.674518 16 H 6.234094 7.257397 5.113819 5.204893 4.084477 17 H 5.990955 7.065254 5.149362 5.482800 3.990212 18 H 6.464254 7.499029 5.616659 6.024957 4.295497 19 C 4.242617 4.954213 4.291269 4.662901 4.258081 20 H 4.592359 5.150722 4.648379 4.825632 4.905791 21 H 4.861068 5.532128 5.095582 5.598866 4.915020 22 H 4.570220 5.422343 4.297472 4.587980 4.049365 6 7 8 9 10 6 H 0.000000 7 C 2.294140 0.000000 8 H 2.659100 1.095428 0.000000 9 C 2.180485 3.278308 4.081614 0.000000 10 C 3.041547 1.483202 2.152473 3.112067 0.000000 11 O 3.328270 3.978710 4.912910 1.208661 3.512427 12 O 3.462495 2.421405 2.724147 3.387121 1.210370 13 O 2.389040 4.032842 4.570040 1.378174 3.901497 14 O 3.984204 2.341442 3.195967 3.572857 1.376251 15 C 3.839984 5.307140 5.862950 2.400038 4.884943 16 H 4.374189 5.928378 6.587712 2.733471 5.575949 17 H 4.302780 5.333516 5.923779 2.654818 4.615433 18 H 4.193234 5.828625 6.214675 3.241997 5.491869 19 C 5.061363 3.693308 4.471125 4.131137 2.404507 20 H 5.798735 4.331936 5.163553 4.825826 3.249526 21 H 5.565365 4.063245 4.623057 4.826530 2.668672 22 H 4.894532 4.023977 4.865693 3.551553 2.723544 11 12 13 14 15 11 O 0.000000 12 O 3.806554 0.000000 13 O 2.261523 3.819569 0.000000 14 O 3.545603 2.266642 4.655626 0.000000 15 C 2.664973 4.582387 1.453995 5.499486 0.000000 16 H 2.713187 5.431464 2.092083 6.012097 1.092391 17 H 2.616685 4.167352 2.099989 5.122214 1.094281 18 H 3.709646 5.049784 1.988667 6.283483 1.095095 19 C 3.761866 2.686933 5.128671 1.454704 5.621536 20 H 4.303855 3.725703 5.953475 1.994901 6.440144 21 H 4.585594 2.576993 5.640407 2.100349 6.078834 22 H 2.998164 2.803727 4.478421 2.085917 4.762256 16 17 18 19 20 16 H 0.000000 17 H 1.798762 0.000000 18 H 1.818914 1.812937 0.000000 19 C 6.109142 4.989250 6.452698 0.000000 20 H 6.800100 5.828971 7.342151 1.095166 0.000000 21 H 6.697175 5.359732 6.793493 1.094149 1.819172 22 H 5.191026 4.060547 5.642840 1.095852 1.812601 21 22 21 H 0.000000 22 H 1.807644 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.655138 2.010430 -0.152814 2 1 0 2.464521 2.709942 -0.261502 3 6 0 0.476369 1.885661 -0.875381 4 1 0 0.285367 2.069667 -1.919563 5 6 0 -0.431273 1.307642 0.061020 6 1 0 -0.683345 1.809933 1.001594 7 6 0 1.487212 1.072852 0.909555 8 1 0 1.767606 1.358965 1.929104 9 6 0 -1.423887 0.297093 -0.383118 10 6 0 1.392587 -0.397986 0.743514 11 8 0 -1.422813 -0.419370 -1.356536 12 8 0 0.938724 -1.204189 1.523925 13 8 0 -2.446684 0.265547 0.540057 14 8 0 1.984054 -0.774317 -0.440804 15 6 0 -3.461546 -0.753628 0.326890 16 1 0 -4.021376 -0.530251 -0.584160 17 1 0 -2.996510 -1.742078 0.262403 18 1 0 -4.071896 -0.649478 1.230138 19 6 0 1.857534 -2.176678 -0.806238 20 1 0 2.464535 -2.231097 -1.716170 21 1 0 2.248480 -2.812051 -0.005848 22 1 0 0.803565 -2.397231 -1.009701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2832893 0.7305968 0.6055252 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3241941305 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.007182 -0.000032 -0.007734 Ang= -1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150268838073 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 0.9962 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 0.002498076 -0.003261006 -0.001373348 2 1 0.000069627 -0.000409737 0.000079455 3 6 0.000811250 -0.000170279 -0.000199915 4 1 0.000157667 -0.000008349 -0.000028960 5 6 -0.003818381 0.002065351 0.001776883 6 1 0.000709995 -0.000358680 -0.000228294 7 6 0.000330452 0.001263281 -0.000106212 8 1 0.000148410 -0.000160536 -0.000563925 9 6 -0.000746216 0.002400852 -0.000149459 10 6 -0.000899143 0.000914853 0.000996674 11 8 -0.000864273 -0.000320460 0.000508276 12 8 0.000281055 0.000075353 -0.000168681 13 8 -0.001041565 -0.002268544 0.001216933 14 8 0.000868095 -0.000403621 -0.000214462 15 6 0.001232035 0.001151866 -0.002453393 16 1 0.000311964 0.000469155 0.000518981 17 1 -0.000704104 0.000129442 0.000005822 18 1 0.001177414 -0.000960679 -0.000146082 19 6 -0.000466534 0.000121527 0.000624678 20 1 -0.000266105 -0.000483110 -0.000030559 21 1 0.000164159 0.000154180 0.000000481 22 1 0.000046122 0.000059140 -0.000064891 ------------------------------------------------------------------- Cartesian Forces: Max 0.003818381 RMS 0.001077472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004198645 RMS 0.000756193 Search for a saddle point. Step number 27 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07381 0.00015 0.00083 0.00095 0.00361 Eigenvalues --- 0.00869 0.01143 0.01338 0.01493 0.01599 Eigenvalues --- 0.01866 0.02565 0.03251 0.03697 0.03804 Eigenvalues --- 0.04206 0.04350 0.04738 0.05640 0.06008 Eigenvalues --- 0.06010 0.06033 0.06046 0.07977 0.08297 Eigenvalues --- 0.08585 0.11296 0.11390 0.12944 0.13414 Eigenvalues --- 0.13538 0.14252 0.14321 0.14845 0.14856 Eigenvalues --- 0.16993 0.18106 0.21659 0.21894 0.25337 Eigenvalues --- 0.25873 0.25903 0.26215 0.26282 0.26337 Eigenvalues --- 0.26801 0.27119 0.27700 0.27715 0.29184 Eigenvalues --- 0.35396 0.36560 0.37095 0.42638 0.44135 Eigenvalues --- 0.50535 0.50758 0.60808 0.91143 0.91671 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64744 0.28779 0.25940 0.23448 0.21273 D34 A12 D9 A8 A16 1 0.13895 -0.13300 0.13206 0.12993 -0.12895 RFO step: Lambda0=1.193937217D-05 Lambda=-5.30420218D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05641971 RMS(Int)= 0.00354666 Iteration 2 RMS(Cart)= 0.00376305 RMS(Int)= 0.00002041 Iteration 3 RMS(Cart)= 0.00001375 RMS(Int)= 0.00001818 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03199 -0.00033 0.00000 0.00073 0.00073 2.03272 R2 2.62336 -0.00123 0.00000 -0.00031 -0.00031 2.62305 R3 2.69634 -0.00171 0.00000 -0.00663 -0.00661 2.68973 R4 2.03587 0.00002 0.00000 -0.00023 -0.00023 2.03565 R5 2.69560 -0.00236 0.00000 -0.00827 -0.00827 2.68733 R6 2.07054 0.00018 0.00000 0.00098 0.00098 2.07152 R7 3.98894 -0.00152 0.00000 0.00419 0.00418 3.99312 R8 2.80531 -0.00092 0.00000 0.00047 0.00047 2.80577 R9 2.07006 0.00038 0.00000 0.00059 0.00059 2.07065 R10 2.80284 -0.00042 0.00000 -0.00019 -0.00019 2.80266 R11 2.28404 0.00063 0.00000 0.00055 0.00055 2.28459 R12 2.60437 0.00138 0.00000 -0.00071 -0.00071 2.60367 R13 2.28727 0.00014 0.00000 0.00089 0.00089 2.28816 R14 2.60074 0.00030 0.00000 -0.00068 -0.00068 2.60006 R15 2.74765 0.00050 0.00000 -0.00240 -0.00240 2.74525 R16 2.74899 0.00025 0.00000 0.00056 0.00056 2.74955 R17 2.06432 0.00060 0.00000 0.00390 0.00390 2.06822 R18 2.06789 0.00030 0.00000 0.00207 0.00207 2.06996 R19 2.06943 0.00062 0.00000 0.00024 0.00024 2.06967 R20 2.06956 0.00013 0.00000 -0.00099 -0.00099 2.06858 R21 2.06764 -0.00015 0.00000 0.00127 0.00127 2.06891 R22 2.07086 0.00001 0.00000 0.00094 0.00094 2.07180 A1 2.27183 -0.00073 0.00000 -0.00735 -0.00737 2.26445 A2 2.20349 -0.00063 0.00000 -0.00409 -0.00410 2.19938 A3 1.80138 0.00137 0.00000 0.01189 0.01191 1.81329 A4 2.26486 0.00064 0.00000 0.00417 0.00416 2.26903 A5 1.80804 -0.00107 0.00000 -0.00875 -0.00875 1.79929 A6 2.20514 0.00041 0.00000 0.00415 0.00415 2.20930 A7 2.12251 0.00074 0.00000 0.01258 0.01257 2.13508 A8 1.29808 0.00083 0.00000 0.00568 0.00567 1.30375 A9 2.10006 -0.00071 0.00000 -0.00599 -0.00598 2.09408 A10 1.48570 0.00009 0.00000 0.00226 0.00223 1.48793 A11 1.99881 -0.00012 0.00000 -0.00693 -0.00692 1.99189 A12 2.28136 -0.00036 0.00000 -0.00072 -0.00070 2.28066 A13 1.30215 -0.00110 0.00000 -0.00881 -0.00883 1.29332 A14 2.08430 0.00083 0.00000 0.01105 0.01105 2.09535 A15 2.18435 -0.00080 0.00000 -0.01021 -0.01024 2.17412 A16 2.18674 0.00022 0.00000 0.00425 0.00427 2.19101 A17 1.57811 0.00041 0.00000 -0.00356 -0.00363 1.57449 A18 1.96009 0.00004 0.00000 0.00091 0.00093 1.96102 A19 2.27035 -0.00080 0.00000 -0.00306 -0.00307 2.26729 A20 1.88747 -0.00002 0.00000 -0.00147 -0.00147 1.88600 A21 2.12536 0.00082 0.00000 0.00452 0.00452 2.12988 A22 2.22972 -0.00059 0.00000 -0.00556 -0.00556 2.22417 A23 1.91780 0.00063 0.00000 0.00491 0.00491 1.92271 A24 2.13396 -0.00003 0.00000 0.00075 0.00075 2.13472 A25 2.02177 0.00420 0.00000 0.02004 0.02004 2.04180 A26 2.02907 0.00054 0.00000 0.00386 0.00386 2.03293 A27 1.91414 -0.00093 0.00000 -0.00406 -0.00408 1.91007 A28 1.92322 -0.00119 0.00000 -0.01375 -0.01375 1.90947 A29 1.77361 0.00250 0.00000 0.01978 0.01980 1.79342 A30 1.93195 0.00038 0.00000 0.00398 0.00394 1.93588 A31 1.96364 -0.00058 0.00000 -0.00673 -0.00673 1.95691 A32 1.95128 -0.00013 0.00000 0.00109 0.00113 1.95241 A33 1.78075 0.00089 0.00000 0.01047 0.01047 1.79122 A34 1.92300 -0.00037 0.00000 0.00640 0.00638 1.92938 A35 1.90108 -0.00019 0.00000 -0.01555 -0.01554 1.88553 A36 1.96156 -0.00022 0.00000 -0.00380 -0.00383 1.95773 A37 1.94852 0.00000 0.00000 0.00363 0.00366 1.95218 A38 1.94185 -0.00006 0.00000 -0.00075 -0.00075 1.94110 D1 0.58959 0.00012 0.00000 0.00097 0.00099 0.59058 D2 -2.65718 -0.00011 0.00000 -0.00326 -0.00324 -2.66042 D3 -2.67056 0.00024 0.00000 0.00506 0.00508 -2.66548 D4 0.36586 0.00001 0.00000 0.00083 0.00086 0.36672 D5 2.78307 0.00007 0.00000 0.00286 0.00286 2.78593 D6 0.65050 0.00034 0.00000 0.00200 0.00202 0.65253 D7 -2.11497 0.00009 0.00000 -0.00430 -0.00426 -2.11924 D8 -0.24621 -0.00002 0.00000 -0.00065 -0.00067 -0.24688 D9 -2.37878 0.00025 0.00000 -0.00151 -0.00150 -2.38028 D10 1.13893 0.00000 0.00000 -0.00781 -0.00779 1.13114 D11 1.04445 0.00056 0.00000 0.00251 0.00253 1.04697 D12 -0.24696 0.00020 0.00000 0.00144 0.00144 -0.24553 D13 -2.48784 0.00026 0.00000 -0.00006 -0.00006 -2.48790 D14 -2.19750 0.00036 0.00000 -0.00149 -0.00146 -2.19896 D15 2.79428 0.00000 0.00000 -0.00255 -0.00255 2.79173 D16 0.55340 0.00006 0.00000 -0.00405 -0.00405 0.54935 D17 0.24214 -0.00001 0.00000 0.00028 0.00029 0.24243 D18 2.25672 0.00029 0.00000 0.00820 0.00821 2.26493 D19 -1.96617 0.00075 0.00000 0.00814 0.00811 -1.95806 D20 -1.93528 -0.00053 0.00000 -0.01071 -0.01071 -1.94599 D21 0.07930 -0.00023 0.00000 -0.00279 -0.00279 0.07651 D22 2.13959 0.00024 0.00000 -0.00286 -0.00288 2.13670 D23 2.28081 -0.00031 0.00000 -0.00306 -0.00305 2.27776 D24 -1.98779 -0.00001 0.00000 0.00485 0.00486 -1.98293 D25 0.07250 0.00045 0.00000 0.00479 0.00477 0.07727 D26 0.37664 0.00018 0.00000 0.00211 0.00210 0.37874 D27 -2.76906 0.00011 0.00000 -0.00089 -0.00089 -2.76995 D28 -3.12945 0.00010 0.00000 0.00389 0.00389 -3.12556 D29 0.00803 0.00003 0.00000 0.00089 0.00090 0.00894 D30 -1.28595 -0.00015 0.00000 -0.00031 -0.00031 -1.28626 D31 1.85153 -0.00022 0.00000 -0.00330 -0.00330 1.84823 D32 -2.80121 0.00047 0.00000 -0.01139 -0.01141 -2.81262 D33 0.40248 0.00034 0.00000 -0.01341 -0.01343 0.38905 D34 -1.55561 -0.00041 0.00000 -0.02265 -0.02264 -1.57825 D35 1.64808 -0.00054 0.00000 -0.02467 -0.02466 1.62342 D36 0.69349 0.00007 0.00000 -0.01943 -0.01942 0.67407 D37 -2.38601 -0.00006 0.00000 -0.02145 -0.02144 -2.40745 D38 -3.05413 -0.00065 0.00000 -0.03970 -0.03969 -3.09382 D39 0.08377 -0.00072 0.00000 -0.04241 -0.04242 0.04135 D40 -3.04219 -0.00014 0.00000 0.00122 0.00122 -3.04097 D41 0.15746 -0.00024 0.00000 -0.00039 -0.00040 0.15706 D42 -1.17119 0.00047 0.00000 0.08252 0.08248 -1.08870 D43 0.95975 -0.00043 0.00000 0.07584 0.07591 1.03566 D44 3.03075 0.00023 0.00000 0.08162 0.08159 3.11234 D45 -3.06534 0.00031 0.00000 0.17465 0.17459 -2.89075 D46 -0.97874 0.00037 0.00000 0.17884 0.17887 -0.79986 D47 1.15584 -0.00006 0.00000 0.17186 0.17188 1.32772 Item Value Threshold Converged? Maximum Force 0.004199 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.323108 0.001800 NO RMS Displacement 0.056801 0.001200 NO Predicted change in Energy=-2.910422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.149743 2.210399 0.721158 2 1 0 -1.797458 3.023856 0.996497 3 6 0 0.031450 1.778581 1.308543 4 1 0 0.330170 1.777501 2.343514 5 6 0 0.731509 1.182440 0.223725 6 1 0 1.009872 1.745583 -0.674627 7 6 0 -1.254883 1.418775 -0.457054 8 1 0 -1.552549 1.881763 -1.404514 9 6 0 1.538862 -0.043658 0.445868 10 6 0 -1.431972 -0.053672 -0.468492 11 8 0 1.466985 -0.871001 1.324451 12 8 0 -1.218233 -0.813604 -1.386620 13 8 0 2.462288 -0.137328 -0.572388 14 8 0 -1.966100 -0.476413 0.726946 15 6 0 3.320730 -1.309271 -0.578075 16 1 0 3.931602 -1.317717 0.329999 17 1 0 2.703724 -2.212029 -0.642756 18 1 0 3.924486 -1.162389 -1.479968 19 6 0 -2.077495 -1.914885 0.915137 20 1 0 -2.747789 -1.992297 1.777088 21 1 0 -2.497341 -2.387928 0.021496 22 1 0 -1.078140 -2.306295 1.138903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075667 0.000000 3 C 1.388057 2.234499 0.000000 4 H 2.238209 2.809743 1.077219 0.000000 5 C 2.200738 3.222369 1.422075 2.238007 0.000000 6 H 2.613083 3.508239 2.211642 3.093896 1.096199 7 C 1.423343 2.232371 2.213921 3.237940 2.113071 8 H 2.188318 2.670058 3.143307 4.195619 2.890871 9 C 3.519254 4.565508 2.517351 2.894584 1.484750 10 C 2.573118 3.427965 2.942211 3.790213 2.586076 11 O 4.087328 5.092548 3.013519 3.057025 2.443183 12 O 3.686734 4.554212 3.942719 4.798466 3.221629 13 O 4.497982 5.531719 3.621820 4.088396 2.317580 14 O 2.808101 3.514681 3.068136 3.600872 3.206575 15 C 5.836198 6.888477 4.890145 5.196854 3.681789 16 H 6.198441 7.219114 5.075017 5.157997 4.062348 17 H 6.022237 7.096638 5.183974 5.519775 4.020304 18 H 6.478307 7.509872 5.619683 6.015072 4.312296 19 C 4.232767 4.947343 4.271312 4.633662 4.238158 20 H 4.618592 5.164711 4.707783 4.899596 4.959577 21 H 4.842536 5.543272 5.040939 5.544131 4.818080 22 H 4.536536 5.380353 4.236293 4.484620 4.035301 6 7 8 9 10 6 H 0.000000 7 C 2.298533 0.000000 8 H 2.667823 1.095739 0.000000 9 C 2.176401 3.280090 4.085093 0.000000 10 C 3.040134 1.483102 2.153273 3.108378 0.000000 11 O 3.324421 3.978115 4.913506 1.208954 3.505228 12 O 3.467106 2.418461 2.716080 3.398882 1.210843 13 O 2.380193 4.031391 4.570347 1.377801 3.896544 14 O 3.969645 2.345085 3.205486 3.542745 1.375890 15 C 3.831647 5.328519 5.883413 2.413564 4.916983 16 H 4.350815 5.916711 6.581878 2.713274 5.568064 17 H 4.304979 5.374737 5.954433 2.691438 4.668282 18 H 4.195218 5.876617 6.266616 3.263680 5.562732 19 C 5.045613 3.697687 4.480055 4.098749 2.407331 20 H 5.839749 4.342300 5.153594 4.893334 3.245346 21 H 5.465441 4.032828 4.599609 4.686857 2.612250 22 H 4.905752 4.056410 4.922790 3.528246 2.789843 11 12 13 14 15 11 O 0.000000 12 O 3.816227 0.000000 13 O 2.264266 3.829693 0.000000 14 O 3.506962 2.267193 4.627512 0.000000 15 C 2.692221 4.636983 1.452724 5.508839 0.000000 16 H 2.694964 5.451762 2.089619 5.970616 1.094457 17 H 2.682868 4.229736 2.089887 5.166788 1.095378 18 H 3.740185 5.155378 2.003117 6.327720 1.095220 19 C 3.717602 2.692441 5.097261 1.455000 5.633586 20 H 4.384803 3.706468 6.008814 2.002932 6.545246 21 H 4.440116 2.469293 5.478669 2.105650 5.947515 22 H 2.927824 2.937009 4.490831 2.075246 4.826192 16 17 18 19 20 16 H 0.000000 17 H 1.803811 0.000000 18 H 1.816635 1.814643 0.000000 19 C 6.066980 5.037398 6.505886 0.000000 20 H 6.867561 5.968494 7.471038 1.094644 0.000000 21 H 6.524710 5.246261 6.707921 1.094822 1.816962 22 H 5.170023 4.181590 5.761361 1.096350 1.814828 21 22 21 H 0.000000 22 H 1.808146 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.650122 2.002542 -0.164042 2 1 0 2.457531 2.703095 -0.283936 3 6 0 0.474270 1.870883 -0.889811 4 1 0 0.283728 2.040712 -1.936354 5 6 0 -0.425073 1.303118 0.054182 6 1 0 -0.684772 1.806503 0.992698 7 6 0 1.494488 1.080498 0.909046 8 1 0 1.775713 1.371105 1.927429 9 6 0 -1.413913 0.285224 -0.382361 10 6 0 1.401820 -0.390864 0.747491 11 8 0 -1.405782 -0.438758 -1.350531 12 8 0 0.965425 -1.192633 1.543020 13 8 0 -2.434926 0.257482 0.542354 14 8 0 1.966386 -0.773252 -0.447548 15 6 0 -3.486486 -0.722954 0.334093 16 1 0 -3.996377 -0.514861 -0.611711 17 1 0 -3.051364 -1.728196 0.330894 18 1 0 -4.139886 -0.564077 1.198577 19 6 0 1.835209 -2.176972 -0.807254 20 1 0 2.562292 -2.285149 -1.618361 21 1 0 2.072948 -2.816804 0.048743 22 1 0 0.808754 -2.343887 -1.154402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2862294 0.7297752 0.6075284 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5019725539 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003444 -0.000324 0.001282 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150529384899 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9962 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 -0.000452311 0.000502041 0.000126510 2 1 -0.000009854 0.000070349 -0.000019957 3 6 -0.000016154 0.000024199 0.000135489 4 1 -0.000025089 -0.000026031 0.000017042 5 6 0.000612157 -0.000280478 -0.000243209 6 1 -0.000127846 0.000012323 0.000016936 7 6 -0.000125480 -0.000148266 0.000004809 8 1 -0.000013042 -0.000001174 0.000078316 9 6 0.000305382 -0.000440956 0.000221673 10 6 0.000025659 -0.000142444 -0.000232569 11 8 0.000047816 0.000059599 -0.000199029 12 8 -0.000054013 -0.000022474 0.000044992 13 8 0.000132848 0.000371081 -0.000576936 14 8 0.000057044 0.000079441 0.000171303 15 6 -0.000298349 -0.000253467 0.000673455 16 1 -0.000044121 -0.000142994 -0.000121615 17 1 0.000194246 0.000015796 -0.000019959 18 1 -0.000273456 0.000289499 0.000066469 19 6 0.000034068 -0.000029071 -0.000170477 20 1 -0.000004763 0.000092927 -0.000038435 21 1 0.000043740 -0.000028213 -0.000018322 22 1 -0.000008483 -0.000001688 0.000083513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673455 RMS 0.000211733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923794 RMS 0.000154228 Search for a saddle point. Step number 28 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07383 -0.00034 0.00080 0.00102 0.00361 Eigenvalues --- 0.00869 0.01145 0.01339 0.01503 0.01598 Eigenvalues --- 0.01866 0.02565 0.03250 0.03698 0.03807 Eigenvalues --- 0.04205 0.04347 0.04740 0.05666 0.06009 Eigenvalues --- 0.06010 0.06036 0.06047 0.07977 0.08308 Eigenvalues --- 0.08584 0.11304 0.11391 0.12951 0.13441 Eigenvalues --- 0.13541 0.14272 0.14327 0.14845 0.14918 Eigenvalues --- 0.16990 0.18104 0.21691 0.21925 0.25342 Eigenvalues --- 0.25873 0.25908 0.26214 0.26286 0.26338 Eigenvalues --- 0.26802 0.27119 0.27701 0.27715 0.29183 Eigenvalues --- 0.35399 0.36563 0.37098 0.42641 0.44138 Eigenvalues --- 0.50538 0.50769 0.60805 0.91143 0.91673 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64709 0.28761 0.26043 0.23403 0.21380 D34 A12 D9 A8 A16 1 0.13853 -0.13334 0.13206 0.13044 -0.12890 RFO step: Lambda0=4.139351215D-07 Lambda=-4.27880312D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10155987 RMS(Int)= 0.03158490 Iteration 2 RMS(Cart)= 0.06052319 RMS(Int)= 0.00485586 Iteration 3 RMS(Cart)= 0.00503071 RMS(Int)= 0.00002829 Iteration 4 RMS(Cart)= 0.00002341 RMS(Int)= 0.00002313 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03272 0.00005 0.00000 -0.00046 -0.00046 2.03226 R2 2.62305 0.00031 0.00000 0.00041 0.00041 2.62346 R3 2.68973 0.00024 0.00000 0.00565 0.00566 2.69539 R4 2.03565 0.00001 0.00000 0.00001 0.00001 2.03566 R5 2.68733 0.00038 0.00000 0.00734 0.00735 2.69468 R6 2.07152 -0.00004 0.00000 -0.00092 -0.00092 2.07059 R7 3.99312 0.00023 0.00000 -0.00599 -0.00600 3.98712 R8 2.80577 0.00013 0.00000 0.00019 0.00019 2.80596 R9 2.07065 -0.00006 0.00000 -0.00055 -0.00055 2.07009 R10 2.80266 0.00004 0.00000 0.00015 0.00015 2.80281 R11 2.28459 -0.00019 0.00000 -0.00010 -0.00010 2.28449 R12 2.60367 -0.00023 0.00000 0.00018 0.00018 2.60384 R13 2.28816 -0.00003 0.00000 0.00012 0.00012 2.28828 R14 2.60006 -0.00006 0.00000 -0.00079 -0.00079 2.59927 R15 2.74525 -0.00018 0.00000 0.00057 0.00057 2.74582 R16 2.74955 -0.00006 0.00000 0.00034 0.00034 2.74989 R17 2.06822 -0.00012 0.00000 -0.00007 -0.00007 2.06816 R18 2.06996 -0.00012 0.00000 -0.00196 -0.00196 2.06800 R19 2.06967 -0.00017 0.00000 -0.00070 -0.00070 2.06896 R20 2.06858 -0.00003 0.00000 -0.00080 -0.00080 2.06777 R21 2.06891 0.00001 0.00000 0.00164 0.00164 2.07055 R22 2.07180 0.00001 0.00000 0.00109 0.00109 2.07289 A1 2.26445 0.00012 0.00000 0.00593 0.00592 2.27037 A2 2.19938 0.00009 0.00000 0.00287 0.00287 2.20226 A3 1.81329 -0.00022 0.00000 -0.00890 -0.00889 1.80440 A4 2.26903 -0.00007 0.00000 -0.00249 -0.00249 2.26654 A5 1.79929 0.00013 0.00000 0.00570 0.00570 1.80499 A6 2.20930 -0.00005 0.00000 -0.00306 -0.00306 2.20624 A7 2.13508 -0.00009 0.00000 -0.01015 -0.01015 2.12493 A8 1.30375 -0.00010 0.00000 -0.00321 -0.00321 1.30054 A9 2.09408 0.00010 0.00000 0.00620 0.00620 2.10028 A10 1.48793 -0.00001 0.00000 0.00018 0.00018 1.48811 A11 1.99189 0.00001 0.00000 0.00454 0.00454 1.99643 A12 2.28066 0.00001 0.00000 -0.00386 -0.00383 2.27683 A13 1.29332 0.00019 0.00000 0.00726 0.00726 1.30059 A14 2.09535 -0.00012 0.00000 -0.00775 -0.00776 2.08759 A15 2.17412 0.00009 0.00000 0.00911 0.00912 2.18323 A16 2.19101 -0.00002 0.00000 -0.00231 -0.00230 2.18871 A17 1.57449 -0.00013 0.00000 -0.00241 -0.00243 1.57205 A18 1.96102 0.00003 0.00000 -0.00104 -0.00104 1.95998 A19 2.26729 0.00011 0.00000 0.00093 0.00093 2.26822 A20 1.88600 -0.00002 0.00000 0.00043 0.00042 1.88642 A21 2.12988 -0.00009 0.00000 -0.00134 -0.00134 2.12854 A22 2.22417 0.00012 0.00000 -0.00048 -0.00048 2.22369 A23 1.92271 -0.00011 0.00000 -0.00136 -0.00136 1.92135 A24 2.13472 -0.00002 0.00000 0.00198 0.00198 2.13670 A25 2.04180 -0.00092 0.00000 -0.00763 -0.00763 2.03417 A26 2.03293 -0.00018 0.00000 0.00269 0.00269 2.03562 A27 1.91007 0.00029 0.00000 0.02488 0.02489 1.93496 A28 1.90947 0.00029 0.00000 -0.01668 -0.01670 1.89277 A29 1.79342 -0.00068 0.00000 -0.00875 -0.00881 1.78461 A30 1.93588 -0.00009 0.00000 -0.00225 -0.00220 1.93368 A31 1.95691 0.00011 0.00000 0.00218 0.00217 1.95908 A32 1.95241 0.00006 0.00000 0.00047 0.00037 1.95278 A33 1.79122 -0.00017 0.00000 0.00493 0.00490 1.79612 A34 1.92938 0.00007 0.00000 0.01236 0.01235 1.94174 A35 1.88553 0.00003 0.00000 -0.01899 -0.01898 1.86656 A36 1.95773 0.00004 0.00000 -0.00212 -0.00216 1.95557 A37 1.95218 0.00000 0.00000 0.00183 0.00182 1.95400 A38 1.94110 0.00002 0.00000 0.00174 0.00177 1.94287 D1 0.59058 -0.00001 0.00000 -0.00348 -0.00347 0.58711 D2 -2.66042 -0.00001 0.00000 -0.00208 -0.00206 -2.66248 D3 -2.66548 -0.00001 0.00000 -0.00446 -0.00445 -2.66993 D4 0.36672 -0.00001 0.00000 -0.00305 -0.00304 0.36367 D5 2.78593 0.00001 0.00000 0.00117 0.00117 2.78710 D6 0.65253 -0.00006 0.00000 0.00040 0.00041 0.65294 D7 -2.11924 -0.00006 0.00000 -0.00029 -0.00027 -2.11951 D8 -0.24688 0.00001 0.00000 0.00179 0.00178 -0.24509 D9 -2.38028 -0.00006 0.00000 0.00102 0.00102 -2.37926 D10 1.13114 -0.00006 0.00000 0.00033 0.00034 1.13148 D11 1.04697 -0.00007 0.00000 0.00291 0.00292 1.04989 D12 -0.24553 -0.00002 0.00000 0.00032 0.00033 -0.24520 D13 -2.48790 0.00001 0.00000 0.00578 0.00579 -2.48212 D14 -2.19896 -0.00007 0.00000 0.00427 0.00428 -2.19468 D15 2.79173 -0.00002 0.00000 0.00168 0.00169 2.79342 D16 0.54935 0.00001 0.00000 0.00714 0.00714 0.55649 D17 0.24243 0.00001 0.00000 -0.00163 -0.00164 0.24079 D18 2.26493 -0.00002 0.00000 -0.00647 -0.00647 2.25846 D19 -1.95806 -0.00010 0.00000 -0.01065 -0.01065 -1.96871 D20 -1.94599 0.00007 0.00000 0.00843 0.00843 -1.93756 D21 0.07651 0.00004 0.00000 0.00359 0.00359 0.08011 D22 2.13670 -0.00004 0.00000 -0.00058 -0.00058 2.13612 D23 2.27776 0.00006 0.00000 0.00346 0.00346 2.28122 D24 -1.98293 0.00003 0.00000 -0.00138 -0.00138 -1.98430 D25 0.07727 -0.00005 0.00000 -0.00556 -0.00555 0.07171 D26 0.37874 0.00000 0.00000 0.02390 0.02388 0.40263 D27 -2.76995 -0.00003 0.00000 0.02638 0.02637 -2.74358 D28 -3.12556 0.00005 0.00000 0.02332 0.02333 -3.10223 D29 0.00894 0.00002 0.00000 0.02580 0.02581 0.03475 D30 -1.28626 0.00005 0.00000 0.02549 0.02549 -1.26077 D31 1.84823 0.00002 0.00000 0.02797 0.02797 1.87621 D32 -2.81262 -0.00005 0.00000 -0.02237 -0.02236 -2.83498 D33 0.38905 -0.00006 0.00000 -0.02516 -0.02515 0.36390 D34 -1.57825 0.00007 0.00000 -0.01730 -0.01731 -1.59556 D35 1.62342 0.00006 0.00000 -0.02008 -0.02010 1.60332 D36 0.67407 -0.00002 0.00000 -0.02155 -0.02155 0.65252 D37 -2.40745 -0.00003 0.00000 -0.02434 -0.02433 -2.43178 D38 -3.09382 0.00005 0.00000 0.01901 0.01901 -3.07481 D39 0.04135 0.00002 0.00000 0.02126 0.02126 0.06261 D40 -3.04097 0.00007 0.00000 0.02788 0.02788 -3.01309 D41 0.15706 0.00006 0.00000 0.02535 0.02535 0.18241 D42 -1.08870 -0.00007 0.00000 0.36918 0.36923 -0.71947 D43 1.03566 0.00018 0.00000 0.37158 0.37145 1.40711 D44 3.11234 0.00003 0.00000 0.35993 0.36001 -2.81083 D45 -2.89075 0.00009 0.00000 0.22360 0.22357 -2.66718 D46 -0.79986 0.00007 0.00000 0.22973 0.22979 -0.57008 D47 1.32772 0.00015 0.00000 0.22727 0.22724 1.55496 Item Value Threshold Converged? Maximum Force 0.000924 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.790165 0.001800 NO RMS Displacement 0.151925 0.001200 NO Predicted change in Energy=-2.479651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152889 2.229122 0.716212 2 1 0 -1.795752 3.046826 0.989381 3 6 0 0.035953 1.797020 1.288273 4 1 0 0.350591 1.808229 2.318463 5 6 0 0.721854 1.180865 0.200494 6 1 0 0.989382 1.739738 -0.703205 7 6 0 -1.270113 1.420040 -0.452586 8 1 0 -1.576965 1.877893 -1.399271 9 6 0 1.522639 -0.050200 0.419594 10 6 0 -1.447785 -0.052456 -0.455955 11 8 0 1.442401 -0.883670 1.291565 12 8 0 -1.262644 -0.813630 -1.379333 13 8 0 2.454686 -0.139719 -0.591280 14 8 0 -1.941130 -0.471491 0.757695 15 6 0 3.286926 -1.330728 -0.603717 16 1 0 3.601289 -1.597199 0.410151 17 1 0 2.717889 -2.146059 -1.060893 18 1 0 4.128936 -1.019237 -1.230364 19 6 0 -2.014843 -1.909114 0.970649 20 1 0 -2.834641 -2.008192 1.688583 21 1 0 -2.221808 -2.439224 0.034337 22 1 0 -1.054001 -2.218400 1.400040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075423 0.000000 3 C 1.388276 2.237520 0.000000 4 H 2.237144 2.812005 1.077226 0.000000 5 C 2.208952 3.231485 1.425963 2.239914 0.000000 6 H 2.616021 3.511452 2.208685 3.089210 1.095710 7 C 1.426339 2.236515 2.208735 3.233587 2.109893 8 H 2.185972 2.668320 3.135433 4.188302 2.886116 9 C 3.527284 4.574707 2.525283 2.903989 1.484851 10 C 2.581964 3.437387 2.943530 3.793903 2.580569 11 O 4.093413 5.101544 3.027243 3.081052 2.443753 12 O 3.696173 4.560497 3.951958 4.811483 3.226778 13 O 4.509495 5.542453 3.624079 4.085134 2.318094 14 O 2.813601 3.528933 3.055570 3.589583 3.183117 15 C 5.841806 6.894531 4.891958 5.197523 3.678920 16 H 6.110369 7.143566 5.000344 5.079924 4.006588 17 H 6.106000 7.179321 5.315942 5.714940 4.079667 18 H 6.499128 7.520776 5.570219 5.904627 4.300699 19 C 4.234701 4.960816 4.247596 4.607658 4.198883 20 H 4.661397 5.207819 4.783325 5.010741 5.003314 21 H 4.837457 5.584835 4.961411 5.465833 4.668811 22 H 4.500872 5.333052 4.162221 4.362352 4.018404 6 7 8 9 10 6 H 0.000000 7 C 2.295721 0.000000 8 H 2.662655 1.095445 0.000000 9 C 2.179201 3.274411 4.078401 0.000000 10 C 3.035271 1.483181 2.152390 3.096774 0.000000 11 O 3.326650 3.963190 4.897285 1.208902 3.478206 12 O 3.471089 2.418305 2.709888 3.402465 1.210904 13 O 2.385792 4.040571 4.580155 1.377894 3.905792 14 O 3.951159 2.343701 3.210097 3.505637 1.375473 15 C 3.836192 5.325051 5.880952 2.408242 4.906455 16 H 4.381412 5.794705 6.493427 2.591155 5.350656 17 H 4.267915 5.384354 5.895123 2.830741 4.701273 18 H 4.212676 5.975345 6.401500 3.233292 5.712634 19 C 5.014107 3.696416 4.488840 4.033981 2.409135 20 H 5.864365 4.334182 5.120376 4.942667 3.216725 21 H 5.321600 4.004590 4.594405 4.458334 2.556591 22 H 4.926043 4.088664 4.988913 3.507340 2.879426 11 12 13 14 15 11 O 0.000000 12 O 3.802088 0.000000 13 O 2.263468 3.859239 0.000000 14 O 3.450100 2.268103 4.610098 0.000000 15 C 2.682206 4.644089 1.453024 5.470311 0.000000 16 H 2.438609 5.241572 2.107560 5.666252 1.094422 17 H 2.958810 4.209681 2.077309 5.274268 1.094340 18 H 3.687272 5.397555 1.996269 6.410780 1.094848 19 C 3.620367 2.699686 5.054411 1.455178 5.560748 20 H 4.440188 3.648323 6.055242 2.006581 6.571696 21 H 4.174542 2.358180 5.248687 2.115184 5.655266 22 H 2.832895 3.121189 4.538408 2.061867 4.862782 16 17 18 19 20 16 H 0.000000 17 H 1.801559 0.000000 18 H 1.817619 1.813698 0.000000 19 C 5.652644 5.155779 6.586528 0.000000 20 H 6.574535 6.197518 7.615096 1.094219 0.000000 21 H 5.895651 5.068144 6.629312 1.095688 1.816008 22 H 4.799739 4.504284 5.934631 1.096928 1.816074 21 22 21 H 0.000000 22 H 1.810437 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.690708 1.985874 -0.181527 2 1 0 2.508296 2.673565 -0.304678 3 6 0 0.509822 1.863058 -0.901064 4 1 0 0.318216 2.031863 -1.947585 5 6 0 -0.399021 1.307402 0.046893 6 1 0 -0.648179 1.826077 0.979351 7 6 0 1.517317 1.068365 0.896692 8 1 0 1.803073 1.365594 1.911581 9 6 0 -1.398205 0.294074 -0.376873 10 6 0 1.399342 -0.403160 0.753439 11 8 0 -1.389186 -0.456077 -1.324837 12 8 0 0.967694 -1.189204 1.567137 13 8 0 -2.434464 0.309397 0.531162 14 8 0 1.930004 -0.804612 -0.450371 15 6 0 -3.481714 -0.679198 0.338224 16 1 0 -3.729655 -0.782406 -0.722734 17 1 0 -3.138334 -1.632576 0.751431 18 1 0 -4.309058 -0.257395 0.918118 19 6 0 1.741302 -2.201151 -0.813156 20 1 0 2.598929 -2.403230 -1.461968 21 1 0 1.735844 -2.844638 0.073652 22 1 0 0.791170 -2.264464 -1.357667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2831704 0.7362588 0.6116160 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9590746189 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.006093 0.000397 0.008375 Ang= 1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150495995547 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9962 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 0.002020392 -0.002529268 -0.000780814 2 1 0.000082252 -0.000328774 0.000052544 3 6 0.000301993 -0.000199758 -0.000377162 4 1 0.000096233 0.000060426 -0.000060321 5 6 -0.002791401 0.001512648 0.000886029 6 1 0.000611073 -0.000123800 -0.000163169 7 6 0.000389403 0.000807637 -0.000045714 8 1 0.000078913 -0.000021983 -0.000392951 9 6 -0.000867594 0.001178958 -0.000305986 10 6 -0.000369670 0.000645290 0.001087091 11 8 -0.000245549 -0.000099098 0.000487282 12 8 0.000203962 0.000080005 -0.000228159 13 8 -0.000827514 -0.000871433 0.000874740 14 8 0.000240522 -0.000290001 -0.000416218 15 6 0.001053238 0.000635066 -0.001310882 16 1 0.000159626 0.000153742 0.000460401 17 1 -0.000499859 0.000227052 -0.000114334 18 1 0.000725750 -0.000706140 -0.000072204 19 6 -0.000350962 0.000089606 0.000495188 20 1 -0.000059164 -0.000333562 0.000050411 21 1 -0.000069780 0.000084625 0.000029225 22 1 0.000118137 0.000028764 -0.000154998 ------------------------------------------------------------------- Cartesian Forces: Max 0.002791401 RMS 0.000738854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002201947 RMS 0.000509389 Search for a saddle point. Step number 29 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07415 -0.00021 0.00055 0.00102 0.00361 Eigenvalues --- 0.00869 0.01146 0.01338 0.01519 0.01597 Eigenvalues --- 0.01865 0.02565 0.03252 0.03699 0.03808 Eigenvalues --- 0.04207 0.04349 0.04749 0.05729 0.06007 Eigenvalues --- 0.06009 0.06035 0.06048 0.07994 0.08310 Eigenvalues --- 0.08598 0.11295 0.11388 0.12982 0.13462 Eigenvalues --- 0.13561 0.14259 0.14334 0.14843 0.14854 Eigenvalues --- 0.16978 0.18092 0.21688 0.21938 0.25402 Eigenvalues --- 0.25873 0.25906 0.26215 0.26281 0.26339 Eigenvalues --- 0.26801 0.27125 0.27699 0.27715 0.29206 Eigenvalues --- 0.35402 0.36557 0.37098 0.42640 0.44153 Eigenvalues --- 0.50530 0.50769 0.60852 0.91142 0.91672 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64770 0.28719 0.25971 0.23400 0.21365 D34 A12 D9 A8 A16 1 0.13839 -0.13379 0.13186 0.13011 -0.12857 RFO step: Lambda0=8.421071380D-06 Lambda=-2.19016106D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08879027 RMS(Int)= 0.02842302 Iteration 2 RMS(Cart)= 0.05566217 RMS(Int)= 0.00388356 Iteration 3 RMS(Cart)= 0.00400246 RMS(Int)= 0.00003086 Iteration 4 RMS(Cart)= 0.00001373 RMS(Int)= 0.00002922 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03226 -0.00029 0.00000 0.00001 0.00001 2.03226 R2 2.62346 -0.00125 0.00000 0.00020 0.00021 2.62367 R3 2.69539 -0.00125 0.00000 -0.00012 -0.00012 2.69527 R4 2.03566 -0.00003 0.00000 0.00026 0.00026 2.03592 R5 2.69468 -0.00180 0.00000 -0.00083 -0.00083 2.69385 R6 2.07059 0.00022 0.00000 0.00018 0.00018 2.07077 R7 3.98712 -0.00115 0.00000 -0.00025 -0.00025 3.98687 R8 2.80596 -0.00070 0.00000 -0.00055 -0.00055 2.80541 R9 2.07009 0.00031 0.00000 0.00015 0.00015 2.07024 R10 2.80281 -0.00027 0.00000 -0.00009 -0.00009 2.80272 R11 2.28449 0.00044 0.00000 0.00038 0.00038 2.28488 R12 2.60384 0.00057 0.00000 -0.00145 -0.00145 2.60240 R13 2.28828 0.00015 0.00000 -0.00091 -0.00091 2.28737 R14 2.59927 0.00017 0.00000 0.00199 0.00199 2.60125 R15 2.74582 0.00058 0.00000 0.00044 0.00044 2.74626 R16 2.74989 0.00021 0.00000 -0.00122 -0.00122 2.74867 R17 2.06816 0.00043 0.00000 0.00279 0.00279 2.07094 R18 2.06800 0.00014 0.00000 0.00081 0.00081 2.06882 R19 2.06896 0.00040 0.00000 -0.00049 -0.00049 2.06847 R20 2.06777 0.00011 0.00000 0.00174 0.00174 2.06951 R21 2.07055 -0.00005 0.00000 -0.00231 -0.00231 2.06824 R22 2.07289 0.00003 0.00000 -0.00272 -0.00272 2.07018 A1 2.27037 -0.00057 0.00000 -0.00047 -0.00047 2.26990 A2 2.20226 -0.00047 0.00000 0.00031 0.00031 2.20257 A3 1.80440 0.00105 0.00000 -0.00019 -0.00020 1.80421 A4 2.26654 0.00040 0.00000 0.00093 0.00092 2.26747 A5 1.80499 -0.00071 0.00000 -0.00027 -0.00027 1.80472 A6 2.20624 0.00031 0.00000 -0.00110 -0.00110 2.20514 A7 2.12493 0.00052 0.00000 0.00158 0.00157 2.12651 A8 1.30054 0.00055 0.00000 0.00011 0.00011 1.30064 A9 2.10028 -0.00057 0.00000 -0.00167 -0.00167 2.09861 A10 1.48811 0.00009 0.00000 -0.00432 -0.00431 1.48379 A11 1.99643 -0.00004 0.00000 0.00101 0.00101 1.99745 A12 2.27683 -0.00018 0.00000 0.00277 0.00278 2.27960 A13 1.30059 -0.00088 0.00000 -0.00028 -0.00028 1.30031 A14 2.08759 0.00063 0.00000 0.00006 0.00006 2.08765 A15 2.18323 -0.00058 0.00000 -0.00138 -0.00139 2.18184 A16 2.18871 0.00013 0.00000 -0.00141 -0.00142 2.18730 A17 1.57205 0.00045 0.00000 0.00744 0.00744 1.57950 A18 1.95998 -0.00001 0.00000 -0.00104 -0.00105 1.95893 A19 2.26822 -0.00032 0.00000 -0.00138 -0.00138 2.26683 A20 1.88642 -0.00013 0.00000 -0.00179 -0.00179 1.88463 A21 2.12854 0.00045 0.00000 0.00318 0.00318 2.13172 A22 2.22369 -0.00052 0.00000 0.00640 0.00640 2.23009 A23 1.92135 0.00046 0.00000 -0.00285 -0.00285 1.91850 A24 2.13670 0.00006 0.00000 -0.00374 -0.00374 2.13295 A25 2.03417 0.00220 0.00000 0.01057 0.01057 2.04474 A26 2.03562 0.00059 0.00000 -0.00369 -0.00369 2.03194 A27 1.93496 -0.00043 0.00000 0.00842 0.00839 1.94335 A28 1.89277 -0.00102 0.00000 -0.02330 -0.02327 1.86950 A29 1.78461 0.00170 0.00000 0.01673 0.01672 1.80133 A30 1.93368 0.00029 0.00000 0.00312 0.00313 1.93681 A31 1.95908 -0.00037 0.00000 -0.00507 -0.00515 1.95393 A32 1.95278 -0.00012 0.00000 0.00025 0.00031 1.95308 A33 1.79612 0.00059 0.00000 -0.01026 -0.01031 1.78581 A34 1.94174 -0.00021 0.00000 -0.01826 -0.01827 1.92346 A35 1.86656 -0.00016 0.00000 0.03171 0.03175 1.89830 A36 1.95557 -0.00016 0.00000 0.00408 0.00397 1.95954 A37 1.95400 0.00001 0.00000 -0.00463 -0.00461 1.94939 A38 1.94287 -0.00004 0.00000 -0.00227 -0.00221 1.94067 D1 0.58711 0.00008 0.00000 0.00922 0.00922 0.59632 D2 -2.66248 -0.00002 0.00000 0.00480 0.00479 -2.65769 D3 -2.66993 0.00014 0.00000 0.00600 0.00600 -2.66392 D4 0.36367 0.00004 0.00000 0.00158 0.00158 0.36525 D5 2.78710 0.00000 0.00000 -0.00413 -0.00413 2.78297 D6 0.65294 0.00027 0.00000 -0.00236 -0.00236 0.65058 D7 -2.11951 0.00016 0.00000 0.00584 0.00584 -2.11367 D8 -0.24509 -0.00004 0.00000 -0.00101 -0.00101 -0.24610 D9 -2.37926 0.00023 0.00000 0.00075 0.00076 -2.37850 D10 1.13148 0.00012 0.00000 0.00896 0.00896 1.14044 D11 1.04989 0.00039 0.00000 -0.00716 -0.00716 1.04274 D12 -0.24520 0.00012 0.00000 -0.00105 -0.00105 -0.24624 D13 -2.48212 0.00009 0.00000 -0.00415 -0.00415 -2.48627 D14 -2.19468 0.00031 0.00000 -0.01121 -0.01121 -2.20588 D15 2.79342 0.00004 0.00000 -0.00510 -0.00509 2.78832 D16 0.55649 0.00002 0.00000 -0.00820 -0.00820 0.54830 D17 0.24079 -0.00002 0.00000 0.00109 0.00109 0.24189 D18 2.25846 0.00018 0.00000 0.00093 0.00093 2.25939 D19 -1.96871 0.00058 0.00000 0.00505 0.00504 -1.96367 D20 -1.93756 -0.00038 0.00000 -0.00229 -0.00229 -1.93985 D21 0.08011 -0.00018 0.00000 -0.00245 -0.00245 0.07766 D22 2.13612 0.00021 0.00000 0.00167 0.00166 2.13779 D23 2.28122 -0.00034 0.00000 -0.00069 -0.00069 2.28053 D24 -1.98430 -0.00015 0.00000 -0.00085 -0.00085 -1.98516 D25 0.07171 0.00025 0.00000 0.00326 0.00326 0.07497 D26 0.40263 0.00005 0.00000 -0.08953 -0.08953 0.31310 D27 -2.74358 0.00011 0.00000 -0.08737 -0.08737 -2.83095 D28 -3.10223 -0.00009 0.00000 -0.08655 -0.08655 3.09440 D29 0.03475 -0.00003 0.00000 -0.08440 -0.08440 -0.04965 D30 -1.26077 -0.00012 0.00000 -0.09001 -0.09001 -1.35078 D31 1.87621 -0.00007 0.00000 -0.08785 -0.08785 1.78836 D32 -2.83498 0.00030 0.00000 0.03189 0.03189 -2.80309 D33 0.36390 0.00027 0.00000 0.03570 0.03571 0.39961 D34 -1.59556 -0.00032 0.00000 0.03739 0.03737 -1.55818 D35 1.60332 -0.00035 0.00000 0.04120 0.04119 1.64451 D36 0.65252 0.00007 0.00000 0.03936 0.03936 0.69189 D37 -2.43178 0.00004 0.00000 0.04317 0.04318 -2.38860 D38 -3.07481 -0.00011 0.00000 0.01026 0.01026 -3.06455 D39 0.06261 -0.00006 0.00000 0.01220 0.01220 0.07482 D40 -3.01309 -0.00018 0.00000 -0.05159 -0.05158 -3.06467 D41 0.18241 -0.00018 0.00000 -0.04840 -0.04841 0.13400 D42 -0.71947 0.00022 0.00000 0.26235 0.26242 -0.45705 D43 1.40711 -0.00037 0.00000 0.25625 0.25629 1.66341 D44 -2.81083 -0.00009 0.00000 0.25489 0.25477 -2.55606 D45 -2.66718 -0.00010 0.00000 -0.34790 -0.34801 -3.01519 D46 -0.57008 -0.00005 0.00000 -0.35804 -0.35788 -0.92796 D47 1.55496 -0.00032 0.00000 -0.35128 -0.35132 1.20364 Item Value Threshold Converged? Maximum Force 0.002202 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.732211 0.001800 NO RMS Displacement 0.133912 0.001200 NO Predicted change in Energy=-1.722888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161686 2.215410 0.696161 2 1 0 -1.823689 3.023751 0.950874 3 6 0 0.030828 1.817644 1.285493 4 1 0 0.333907 1.844542 2.318997 5 6 0 0.741515 1.204950 0.212344 6 1 0 1.000376 1.756020 -0.698757 7 6 0 -1.248908 1.388487 -0.462654 8 1 0 -1.555679 1.826820 -1.418650 9 6 0 1.571447 -0.001306 0.457444 10 6 0 -1.404296 -0.086388 -0.445802 11 8 0 1.557308 -0.776662 1.385107 12 8 0 -1.167166 -0.867197 -1.339800 13 8 0 2.438739 -0.143243 -0.602812 14 8 0 -1.952644 -0.486594 0.751682 15 6 0 3.283433 -1.325740 -0.615036 16 1 0 3.456766 -1.702647 0.399304 17 1 0 2.777846 -2.076472 -1.230912 18 1 0 4.206691 -0.968777 -1.082252 19 6 0 -2.075933 -1.920860 0.959875 20 1 0 -2.646092 -1.973302 1.893416 21 1 0 -2.609278 -2.380051 0.121699 22 1 0 -1.073511 -2.347972 1.073111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075427 0.000000 3 C 1.388387 2.237386 0.000000 4 H 2.237843 2.813808 1.077364 0.000000 5 C 2.208457 3.230130 1.425524 2.239021 0.000000 6 H 2.613684 3.507672 2.209313 3.091740 1.095806 7 C 1.426276 2.236633 2.208601 3.232781 2.109761 8 H 2.186014 2.668167 3.135199 4.188181 2.885128 9 C 3.527156 4.573991 2.523440 2.898973 1.484559 10 C 2.580933 3.435049 2.946574 3.793937 2.589443 11 O 4.101227 5.105177 3.011724 3.039666 2.442883 12 O 3.694270 4.562640 3.941537 4.795159 3.216521 13 O 4.495957 5.532819 3.634392 4.113220 2.315744 14 O 2.815942 3.518357 3.086848 3.622015 3.226562 15 C 5.832500 6.888602 4.906354 5.230577 3.681072 16 H 6.063777 7.108184 4.991476 5.100982 3.982670 17 H 6.136267 7.207399 5.389113 5.826581 4.122786 18 H 6.490091 7.512614 5.550513 5.872114 4.290514 19 C 4.244305 4.951049 4.303589 4.672558 4.274050 20 H 4.602412 5.151240 4.680464 4.861836 4.939957 21 H 4.852195 5.523202 5.093645 5.598004 4.907980 22 H 4.579773 5.425230 4.314745 4.594587 4.081482 6 7 8 9 10 6 H 0.000000 7 C 2.291310 0.000000 8 H 2.656440 1.095524 0.000000 9 C 2.179706 3.276050 4.079300 0.000000 10 C 3.039885 1.483133 2.151677 3.110971 0.000000 11 O 3.326731 3.997115 4.932530 1.209105 3.549620 12 O 3.462721 2.421606 2.723029 3.388192 1.210424 13 O 2.384386 3.995569 4.527926 1.377129 3.846661 14 O 3.981635 2.342175 3.196843 3.569495 1.376524 15 C 3.836222 5.285107 5.831075 2.415623 4.851746 16 H 4.382005 5.695739 6.394271 2.540151 5.191958 17 H 4.258003 5.367579 5.835270 2.934665 4.697569 18 H 4.225169 5.975295 6.413536 3.201746 5.715493 19 C 5.072887 3.695854 4.469133 4.152168 2.406722 20 H 5.824426 4.336452 5.157491 4.872209 3.251837 21 H 5.550660 4.048944 4.602229 4.821785 2.652344 22 H 4.927806 4.043570 4.885719 3.589106 2.744317 11 12 13 14 15 11 O 0.000000 12 O 3.854357 0.000000 13 O 2.264942 3.750974 0.000000 14 O 3.578425 2.266303 4.608339 0.000000 15 C 2.698438 4.532480 1.453257 5.476184 0.000000 16 H 2.331780 5.010310 2.114795 5.555599 1.095896 17 H 3.165877 4.127629 2.060795 5.369910 1.094770 18 H 3.625466 5.380984 2.009235 6.444628 1.094586 19 C 3.832812 2.687855 5.097467 1.454532 5.617590 20 H 4.399875 3.723490 5.952796 1.998682 6.470776 21 H 4.639773 2.550371 5.568725 2.100767 6.031450 22 H 3.080188 2.832597 4.472744 2.083487 4.783070 16 17 18 19 20 16 H 0.000000 17 H 1.805071 0.000000 18 H 1.815478 1.814025 0.000000 19 C 5.565305 5.327564 6.674437 0.000000 20 H 6.288920 6.260286 7.538191 1.095140 0.000000 21 H 6.110060 5.562627 7.063896 1.094464 1.818180 22 H 4.625351 4.496130 5.867564 1.095490 1.812813 21 22 21 H 0.000000 22 H 1.806874 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.662490 2.004008 -0.114006 2 1 0 2.478691 2.698355 -0.204787 3 6 0 0.489890 1.902270 -0.850401 4 1 0 0.309840 2.098924 -1.894250 5 6 0 -0.428540 1.317656 0.069834 6 1 0 -0.684664 1.803235 1.018203 7 6 0 1.478473 1.052513 0.932443 8 1 0 1.751491 1.317965 1.959657 9 6 0 -1.424227 0.321169 -0.398710 10 6 0 1.375724 -0.414518 0.740225 11 8 0 -1.444866 -0.336096 -1.413360 12 8 0 0.910942 -1.231491 1.502889 13 8 0 -2.412618 0.226707 0.555567 14 8 0 1.972456 -0.774978 -0.446704 15 6 0 -3.446485 -0.772241 0.343018 16 1 0 -3.571890 -0.996073 -0.722421 17 1 0 -3.148968 -1.667153 0.899020 18 1 0 -4.338615 -0.303737 0.770483 19 6 0 1.866076 -2.175275 -0.825535 20 1 0 2.516093 -2.229375 -1.705240 21 1 0 2.217425 -2.815230 -0.010144 22 1 0 0.822869 -2.393535 -1.078874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2732128 0.7328184 0.6083423 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2700650906 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 -0.014799 0.002554 -0.008419 Ang= -1.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150418540264 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9962 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 0.002005575 -0.002275267 -0.000805613 2 1 0.000058565 -0.000353847 0.000061523 3 6 0.000260533 -0.000412303 -0.000304409 4 1 0.000135122 0.000214097 -0.000035160 5 6 -0.002874343 0.001475995 0.000894823 6 1 0.000664743 -0.000182529 -0.000152680 7 6 0.000422339 0.000800129 0.000075332 8 1 0.000143961 -0.000049414 -0.000390087 9 6 -0.000673982 0.000609094 -0.000267537 10 6 -0.000597433 0.000269308 0.000889478 11 8 -0.000267778 0.000021302 0.000269502 12 8 0.000016340 0.000166923 -0.000173597 13 8 -0.000241784 -0.000486888 0.000250336 14 8 0.000348875 -0.000079390 0.000040718 15 6 0.000544710 0.000420862 -0.000546443 16 1 0.000146164 0.000075848 0.000278503 17 1 -0.000287306 0.000175327 -0.000077135 18 1 0.000302267 -0.000358221 -0.000043832 19 6 -0.000268620 -0.000004210 0.000128575 20 1 -0.000121833 -0.000077825 -0.000091213 21 1 0.000145054 0.000052280 0.000018545 22 1 0.000138831 -0.000001271 -0.000019630 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874343 RMS 0.000643189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001693456 RMS 0.000409872 Search for a saddle point. Step number 30 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07412 0.00029 0.00087 0.00102 0.00361 Eigenvalues --- 0.00869 0.01146 0.01338 0.01519 0.01598 Eigenvalues --- 0.01866 0.02565 0.03251 0.03699 0.03808 Eigenvalues --- 0.04208 0.04351 0.04749 0.05733 0.06006 Eigenvalues --- 0.06010 0.06037 0.06048 0.07991 0.08301 Eigenvalues --- 0.08595 0.11297 0.11390 0.12982 0.13462 Eigenvalues --- 0.13562 0.14263 0.14337 0.14846 0.14855 Eigenvalues --- 0.16978 0.18092 0.21689 0.21938 0.25407 Eigenvalues --- 0.25873 0.25907 0.26215 0.26282 0.26340 Eigenvalues --- 0.26801 0.27126 0.27699 0.27715 0.29206 Eigenvalues --- 0.35403 0.36557 0.37099 0.42642 0.44156 Eigenvalues --- 0.50531 0.50770 0.60852 0.91142 0.91673 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64778 0.28732 0.25958 0.23412 0.21355 D34 A12 D9 A8 A16 1 0.13880 -0.13365 0.13185 0.12993 -0.12883 RFO step: Lambda0=8.165410495D-06 Lambda=-2.37969082D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07139240 RMS(Int)= 0.00478899 Iteration 2 RMS(Cart)= 0.00503731 RMS(Int)= 0.00001695 Iteration 3 RMS(Cart)= 0.00001977 RMS(Int)= 0.00001048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03226 -0.00029 0.00000 0.00041 0.00041 2.03267 R2 2.62367 -0.00119 0.00000 -0.00057 -0.00057 2.62310 R3 2.69527 -0.00127 0.00000 -0.00518 -0.00517 2.69010 R4 2.03592 0.00001 0.00000 -0.00012 -0.00012 2.03580 R5 2.69385 -0.00169 0.00000 -0.00594 -0.00595 2.68790 R6 2.07077 0.00019 0.00000 0.00067 0.00067 2.07144 R7 3.98687 -0.00114 0.00000 0.00559 0.00559 3.99246 R8 2.80541 -0.00066 0.00000 0.00032 0.00032 2.80573 R9 2.07024 0.00028 0.00000 0.00041 0.00041 2.07065 R10 2.80272 -0.00028 0.00000 -0.00008 -0.00008 2.80264 R11 2.28488 0.00020 0.00000 0.00000 0.00000 2.28488 R12 2.60240 0.00042 0.00000 0.00042 0.00042 2.60281 R13 2.28737 0.00002 0.00000 0.00080 0.00080 2.28817 R14 2.60125 0.00000 0.00000 -0.00116 -0.00116 2.60009 R15 2.74626 0.00016 0.00000 -0.00058 -0.00058 2.74568 R16 2.74867 0.00004 0.00000 0.00084 0.00084 2.74951 R17 2.07094 0.00025 0.00000 -0.00035 -0.00035 2.07059 R18 2.06882 0.00006 0.00000 0.00043 0.00043 2.06924 R19 2.06847 0.00016 0.00000 0.00035 0.00035 2.06882 R20 2.06951 -0.00001 0.00000 -0.00096 -0.00096 2.06855 R21 2.06824 -0.00011 0.00000 0.00081 0.00081 2.06905 R22 2.07018 0.00013 0.00000 0.00158 0.00158 2.07176 A1 2.26990 -0.00052 0.00000 -0.00493 -0.00494 2.26496 A2 2.20257 -0.00047 0.00000 -0.00305 -0.00305 2.19952 A3 1.80421 0.00100 0.00000 0.00842 0.00843 1.81264 A4 2.26747 0.00035 0.00000 0.00162 0.00162 2.26908 A5 1.80472 -0.00069 0.00000 -0.00524 -0.00524 1.79948 A6 2.20514 0.00034 0.00000 0.00392 0.00392 2.20906 A7 2.12651 0.00053 0.00000 0.00885 0.00884 2.13535 A8 1.30064 0.00051 0.00000 0.00294 0.00293 1.30357 A9 2.09861 -0.00049 0.00000 -0.00439 -0.00438 2.09423 A10 1.48379 0.00013 0.00000 0.00427 0.00426 1.48805 A11 1.99745 -0.00013 0.00000 -0.00553 -0.00553 1.99192 A12 2.27960 -0.00016 0.00000 0.00003 0.00004 2.27965 A13 1.30031 -0.00081 0.00000 -0.00650 -0.00651 1.29380 A14 2.08765 0.00057 0.00000 0.00712 0.00713 2.09477 A15 2.18184 -0.00054 0.00000 -0.00683 -0.00686 2.17499 A16 2.18730 0.00012 0.00000 0.00330 0.00331 2.19060 A17 1.57950 0.00041 0.00000 -0.00409 -0.00412 1.57537 A18 1.95893 0.00000 0.00000 0.00155 0.00157 1.96050 A19 2.26683 -0.00032 0.00000 -0.00054 -0.00054 2.26630 A20 1.88463 -0.00010 0.00000 0.00046 0.00046 1.88509 A21 2.13172 0.00042 0.00000 0.00007 0.00007 2.13179 A22 2.23009 -0.00049 0.00000 -0.00561 -0.00561 2.22449 A23 1.91850 0.00044 0.00000 0.00412 0.00412 1.92262 A24 2.13295 0.00004 0.00000 0.00155 0.00155 2.13450 A25 2.04474 0.00119 0.00000 0.00055 0.00055 2.04529 A26 2.03194 -0.00013 0.00000 0.00140 0.00140 2.03333 A27 1.94335 -0.00014 0.00000 -0.00960 -0.00960 1.93375 A28 1.86950 -0.00061 0.00000 0.01044 0.01044 1.87995 A29 1.80133 0.00080 0.00000 -0.00162 -0.00163 1.79970 A30 1.93681 0.00021 0.00000 0.00065 0.00066 1.93747 A31 1.95393 -0.00020 0.00000 0.00044 0.00043 1.95435 A32 1.95308 -0.00004 0.00000 -0.00027 -0.00028 1.95280 A33 1.78581 0.00018 0.00000 0.00587 0.00586 1.79167 A34 1.92346 -0.00009 0.00000 0.00664 0.00663 1.93009 A35 1.89830 -0.00010 0.00000 -0.01369 -0.01368 1.88462 A36 1.95954 -0.00004 0.00000 -0.00212 -0.00214 1.95740 A37 1.94939 0.00009 0.00000 0.00305 0.00306 1.95245 A38 1.94067 -0.00003 0.00000 0.00027 0.00027 1.94094 D1 0.59632 0.00001 0.00000 -0.00525 -0.00524 0.59108 D2 -2.65769 -0.00002 0.00000 -0.00224 -0.00223 -2.65991 D3 -2.66392 0.00009 0.00000 -0.00124 -0.00122 -2.66515 D4 0.36525 0.00006 0.00000 0.00177 0.00179 0.36704 D5 2.78297 0.00001 0.00000 0.00256 0.00256 2.78553 D6 0.65058 0.00027 0.00000 0.00179 0.00180 0.65237 D7 -2.11367 0.00014 0.00000 -0.00485 -0.00484 -2.11850 D8 -0.24610 -0.00005 0.00000 -0.00102 -0.00104 -0.24714 D9 -2.37850 0.00020 0.00000 -0.00180 -0.00180 -2.38030 D10 1.14044 0.00008 0.00000 -0.00844 -0.00844 1.13201 D11 1.04274 0.00040 0.00000 0.00378 0.00380 1.04653 D12 -0.24624 0.00010 0.00000 0.00038 0.00038 -0.24587 D13 -2.48627 0.00008 0.00000 -0.00072 -0.00073 -2.48700 D14 -2.20588 0.00037 0.00000 0.00648 0.00650 -2.19938 D15 2.78832 0.00007 0.00000 0.00308 0.00308 2.79141 D16 0.54830 0.00005 0.00000 0.00198 0.00198 0.55027 D17 0.24189 0.00000 0.00000 0.00080 0.00081 0.24269 D18 2.25939 0.00018 0.00000 0.00540 0.00540 2.26479 D19 -1.96367 0.00055 0.00000 0.00537 0.00535 -1.95832 D20 -1.93985 -0.00036 0.00000 -0.00618 -0.00617 -1.94602 D21 0.07766 -0.00019 0.00000 -0.00158 -0.00158 0.07608 D22 2.13779 0.00019 0.00000 -0.00160 -0.00162 2.13616 D23 2.28053 -0.00025 0.00000 -0.00259 -0.00258 2.27795 D24 -1.98516 -0.00008 0.00000 0.00201 0.00201 -1.98314 D25 0.07497 0.00030 0.00000 0.00198 0.00197 0.07694 D26 0.31310 0.00009 0.00000 0.03141 0.03140 0.34450 D27 -2.83095 0.00019 0.00000 0.03117 0.03116 -2.79979 D28 3.09440 -0.00006 0.00000 0.03027 0.03028 3.12468 D29 -0.04965 0.00004 0.00000 0.03003 0.03004 -0.01961 D30 -1.35078 -0.00010 0.00000 0.03107 0.03106 -1.31972 D31 1.78836 -0.00001 0.00000 0.03083 0.03083 1.81918 D32 -2.80309 0.00025 0.00000 -0.01385 -0.01387 -2.81696 D33 0.39961 0.00021 0.00000 -0.01508 -0.01509 0.38451 D34 -1.55818 -0.00034 0.00000 -0.02338 -0.02337 -1.58156 D35 1.64451 -0.00038 0.00000 -0.02461 -0.02460 1.61992 D36 0.69189 0.00001 0.00000 -0.02129 -0.02129 0.67060 D37 -2.38860 -0.00003 0.00000 -0.02252 -0.02251 -2.41112 D38 -3.06455 -0.00024 0.00000 -0.01415 -0.01415 -3.07869 D39 0.07482 -0.00015 0.00000 -0.01436 -0.01436 0.06046 D40 -3.06467 0.00004 0.00000 0.02000 0.02000 -3.04466 D41 0.13400 0.00003 0.00000 0.01916 0.01916 0.15316 D42 -0.45705 -0.00001 0.00000 -0.19115 -0.19112 -0.64817 D43 1.66341 -0.00024 0.00000 -0.18936 -0.18938 1.47403 D44 -2.55606 -0.00017 0.00000 -0.18593 -0.18594 -2.74200 D45 -3.01519 0.00020 0.00000 0.14062 0.14060 -2.87460 D46 -0.92796 0.00022 0.00000 0.14443 0.14445 -0.78351 D47 1.20364 0.00005 0.00000 0.14009 0.14009 1.34373 Item Value Threshold Converged? Maximum Force 0.001693 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.289559 0.001800 NO RMS Displacement 0.071992 0.001200 NO Predicted change in Energy=-1.360808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154577 2.215323 0.703941 2 1 0 -1.806867 3.028001 0.970557 3 6 0 0.032114 1.799560 1.291891 4 1 0 0.335317 1.814356 2.325536 5 6 0 0.732027 1.193635 0.212016 6 1 0 1.002510 1.746200 -0.695219 7 6 0 -1.258660 1.406470 -0.462846 8 1 0 -1.563404 1.854601 -1.415189 9 6 0 1.547969 -0.024377 0.446761 10 6 0 -1.426301 -0.067092 -0.454314 11 8 0 1.504636 -0.823069 1.353488 12 8 0 -1.214774 -0.837527 -1.364170 13 8 0 2.441576 -0.145452 -0.594344 14 8 0 -1.948314 -0.477941 0.750605 15 6 0 3.291437 -1.323867 -0.606075 16 1 0 3.594440 -1.595121 0.411368 17 1 0 2.728383 -2.136007 -1.077684 18 1 0 4.143593 -1.009507 -1.217247 19 6 0 -2.053621 -1.914416 0.956552 20 1 0 -2.729471 -1.984735 1.814749 21 1 0 -2.464563 -2.401850 0.066425 22 1 0 -1.053477 -2.296772 1.192030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075645 0.000000 3 C 1.388085 2.234765 0.000000 4 H 2.238332 2.810312 1.077298 0.000000 5 C 2.201162 3.222773 1.422377 2.238223 0.000000 6 H 2.613570 3.508620 2.212040 3.094309 1.096158 7 C 1.423541 2.232608 2.213531 3.237624 2.112716 8 H 2.188143 2.669817 3.142768 4.195209 2.890272 9 C 3.519397 4.565775 2.517700 2.895041 1.484729 10 C 2.573870 3.428511 2.942889 3.790872 2.586853 11 O 4.089640 5.093469 3.008372 3.044371 2.442740 12 O 3.687900 4.554540 3.945076 4.800959 3.224906 13 O 4.493453 5.528923 3.625805 4.099131 2.316447 14 O 2.808179 3.515682 3.066285 3.598612 3.204447 15 C 5.831728 6.886016 4.897066 5.213581 3.682074 16 H 6.095756 7.131624 4.998935 5.090231 4.001289 17 H 6.098003 7.171524 5.326673 5.737076 4.090878 18 H 6.493158 7.516378 5.575921 5.918487 4.305277 19 C 4.234009 4.948593 4.272747 4.635179 4.239594 20 H 4.621112 5.166370 4.713876 4.907844 4.965155 21 H 4.841568 5.543763 5.038553 5.542500 4.813201 22 H 4.539543 5.382365 4.238917 4.484971 4.041212 6 7 8 9 10 6 H 0.000000 7 C 2.298326 0.000000 8 H 2.667212 1.095740 0.000000 9 C 2.176370 3.279005 4.083878 0.000000 10 C 3.040590 1.483092 2.152901 3.108061 0.000000 11 O 3.324226 3.988198 4.924262 1.209108 3.525626 12 O 3.469798 2.418644 2.715088 3.401975 1.210848 13 O 2.378957 4.014661 4.551248 1.377349 3.871204 14 O 3.967944 2.345015 3.206178 3.538650 1.375909 15 C 3.830463 5.308355 5.858908 2.415950 4.884625 16 H 4.371163 5.772900 6.468404 2.580025 5.319034 17 H 4.265730 5.368769 5.870119 2.859421 4.682991 18 H 4.211038 5.965769 6.388436 3.236768 5.700345 19 C 5.046622 3.697964 4.480063 4.099218 2.407629 20 H 5.843586 4.341774 5.150992 4.900091 3.244110 21 H 5.459581 4.029595 4.596156 4.679471 2.607730 22 H 4.912679 4.061369 4.928643 3.533656 2.796590 11 12 13 14 15 11 O 0.000000 12 O 3.844616 0.000000 13 O 2.265187 3.800066 0.000000 14 O 3.522137 2.267082 4.603322 0.000000 15 C 2.698767 4.595343 1.452949 5.478245 0.000000 16 H 2.418870 5.182184 2.107627 5.664389 1.095710 17 H 3.021913 4.161324 2.068377 5.288036 1.094996 18 H 3.688839 5.363140 2.007850 6.423889 1.094771 19 C 3.742966 2.692416 5.073590 1.454979 5.600018 20 H 4.414736 3.703501 5.993865 2.003256 6.522919 21 H 4.461348 2.460829 5.440418 2.106191 5.894560 22 H 2.956656 2.947808 4.476014 2.074545 4.801875 16 17 18 19 20 16 H 0.000000 17 H 1.805516 0.000000 18 H 1.815738 1.814194 0.000000 19 C 5.683289 5.201422 6.629460 0.000000 20 H 6.489463 6.178772 7.575162 1.094632 0.000000 21 H 6.122198 5.324129 6.874166 1.094893 1.816809 22 H 4.764963 4.413605 5.871219 1.096328 1.814966 21 22 21 H 0.000000 22 H 1.808090 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.665860 1.993730 -0.143908 2 1 0 2.480454 2.687577 -0.253563 3 6 0 0.492079 1.879420 -0.875996 4 1 0 0.307816 2.059919 -1.921959 5 6 0 -0.417241 1.312132 0.059138 6 1 0 -0.676386 1.809524 1.000950 7 6 0 1.495977 1.063461 0.920144 8 1 0 1.775140 1.342679 1.942275 9 6 0 -1.412978 0.306651 -0.390235 10 6 0 1.390823 -0.405632 0.746161 11 8 0 -1.420978 -0.386811 -1.380683 12 8 0 0.946695 -1.210529 1.534224 13 8 0 -2.418699 0.253937 0.549359 14 8 0 1.953263 -0.782707 -0.451588 15 6 0 -3.466414 -0.731904 0.345713 16 1 0 -3.704590 -0.832165 -0.719088 17 1 0 -3.114758 -1.682322 0.760513 18 1 0 -4.306376 -0.323297 0.916702 19 6 0 1.814866 -2.183046 -0.821534 20 1 0 2.553348 -2.293756 -1.621913 21 1 0 2.033044 -2.830617 0.033943 22 1 0 0.792235 -2.337532 -1.185257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2786995 0.7331977 0.6103403 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5877439718 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006134 -0.001903 0.002812 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150559534991 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9962 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 -0.000270022 0.000283661 0.000112407 2 1 -0.000007304 0.000037452 -0.000004128 3 6 -0.000000804 0.000099876 0.000069678 4 1 -0.000004996 -0.000029474 -0.000006624 5 6 0.000352166 -0.000238360 -0.000160236 6 1 -0.000135466 0.000042473 0.000013173 7 6 -0.000050861 -0.000100400 -0.000041585 8 1 0.000001879 0.000013408 0.000036570 9 6 -0.000030093 -0.000213567 0.000058786 10 6 0.000061531 -0.000091833 -0.000151954 11 8 0.000061133 0.000001223 -0.000070514 12 8 -0.000059081 -0.000000192 0.000036724 13 8 0.000267609 0.000222653 -0.000086992 14 8 0.000006985 0.000029817 0.000175095 15 6 -0.000209887 -0.000151039 0.000172571 16 1 0.000019815 -0.000042424 -0.000011296 17 1 0.000063556 -0.000019481 0.000023438 18 1 -0.000132853 0.000124414 -0.000033182 19 6 0.000073573 -0.000023005 -0.000167133 20 1 0.000005340 0.000090694 -0.000024920 21 1 0.000034367 -0.000032723 -0.000020840 22 1 -0.000046586 -0.000003172 0.000080961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352166 RMS 0.000115308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313185 RMS 0.000076823 Search for a saddle point. Step number 31 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07412 0.00021 0.00077 0.00103 0.00362 Eigenvalues --- 0.00869 0.01147 0.01338 0.01527 0.01599 Eigenvalues --- 0.01865 0.02565 0.03252 0.03700 0.03808 Eigenvalues --- 0.04209 0.04348 0.04750 0.05744 0.06007 Eigenvalues --- 0.06010 0.06037 0.06049 0.07994 0.08314 Eigenvalues --- 0.08599 0.11300 0.11390 0.12987 0.13465 Eigenvalues --- 0.13567 0.14266 0.14338 0.14845 0.14892 Eigenvalues --- 0.16985 0.18098 0.21696 0.21946 0.25414 Eigenvalues --- 0.25873 0.25911 0.26215 0.26284 0.26340 Eigenvalues --- 0.26801 0.27126 0.27700 0.27715 0.29206 Eigenvalues --- 0.35406 0.36559 0.37101 0.42648 0.44161 Eigenvalues --- 0.50539 0.50777 0.60847 0.91143 0.91674 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64737 0.28723 0.26038 0.23377 0.21418 D34 A12 D9 A8 A16 1 0.13854 -0.13396 0.13185 0.13022 -0.12885 RFO step: Lambda0=4.711436463D-08 Lambda=-7.57166582D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07228931 RMS(Int)= 0.00513783 Iteration 2 RMS(Cart)= 0.00578407 RMS(Int)= 0.00002526 Iteration 3 RMS(Cart)= 0.00003608 RMS(Int)= 0.00001031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00003 0.00000 -0.00011 -0.00011 2.03257 R2 2.62310 0.00017 0.00000 0.00012 0.00012 2.62322 R3 2.69010 0.00018 0.00000 0.00164 0.00164 2.69174 R4 2.03580 -0.00001 0.00000 -0.00025 -0.00025 2.03555 R5 2.68790 0.00022 0.00000 0.00203 0.00203 2.68993 R6 2.07144 -0.00002 0.00000 -0.00026 -0.00026 2.07118 R7 3.99246 0.00009 0.00000 -0.00166 -0.00166 3.99079 R8 2.80573 0.00009 0.00000 -0.00004 -0.00004 2.80569 R9 2.07065 -0.00003 0.00000 -0.00027 -0.00027 2.07038 R10 2.80264 0.00002 0.00000 0.00004 0.00004 2.80267 R11 2.28488 -0.00006 0.00000 -0.00030 -0.00030 2.28458 R12 2.60281 -0.00006 0.00000 0.00116 0.00116 2.60397 R13 2.28817 -0.00004 0.00000 0.00021 0.00021 2.28838 R14 2.60009 -0.00001 0.00000 -0.00047 -0.00047 2.59962 R15 2.74568 -0.00008 0.00000 0.00003 0.00003 2.74570 R16 2.74951 -0.00005 0.00000 0.00023 0.00023 2.74974 R17 2.07059 0.00001 0.00000 -0.00165 -0.00165 2.06894 R18 2.06924 -0.00003 0.00000 -0.00042 -0.00042 2.06882 R19 2.06882 -0.00005 0.00000 0.00049 0.00049 2.06930 R20 2.06855 -0.00003 0.00000 -0.00045 -0.00045 2.06811 R21 2.06905 0.00002 0.00000 0.00101 0.00101 2.07006 R22 2.07176 -0.00002 0.00000 0.00065 0.00065 2.07241 A1 2.26496 0.00007 0.00000 0.00129 0.00129 2.26625 A2 2.19952 0.00006 0.00000 0.00071 0.00072 2.20023 A3 1.81264 -0.00014 0.00000 -0.00198 -0.00198 1.81066 A4 2.26908 -0.00002 0.00000 -0.00049 -0.00049 2.26859 A5 1.79948 0.00007 0.00000 0.00160 0.00160 1.80108 A6 2.20906 -0.00005 0.00000 -0.00125 -0.00125 2.20781 A7 2.13535 -0.00009 0.00000 -0.00478 -0.00478 2.13057 A8 1.30357 -0.00004 0.00000 -0.00054 -0.00054 1.30303 A9 2.09423 0.00006 0.00000 0.00144 0.00144 2.09567 A10 1.48805 -0.00004 0.00000 -0.00091 -0.00091 1.48713 A11 1.99192 0.00005 0.00000 0.00339 0.00339 1.99531 A12 2.27965 0.00000 0.00000 -0.00125 -0.00125 2.27840 A13 1.29380 0.00012 0.00000 0.00201 0.00201 1.29581 A14 2.09477 -0.00007 0.00000 -0.00147 -0.00147 2.09330 A15 2.17499 0.00004 0.00000 0.00136 0.00136 2.17634 A16 2.19060 -0.00001 0.00000 0.00038 0.00038 2.19098 A17 1.57537 -0.00010 0.00000 -0.00524 -0.00523 1.57014 A18 1.96050 0.00003 0.00000 0.00134 0.00133 1.96183 A19 2.26630 0.00008 0.00000 0.00215 0.00215 2.26845 A20 1.88509 0.00000 0.00000 0.00056 0.00056 1.88565 A21 2.13179 -0.00009 0.00000 -0.00271 -0.00271 2.12907 A22 2.22449 0.00007 0.00000 -0.00149 -0.00149 2.22300 A23 1.92262 -0.00005 0.00000 0.00019 0.00019 1.92281 A24 2.13450 -0.00002 0.00000 0.00134 0.00134 2.13584 A25 2.04529 -0.00031 0.00000 -0.00690 -0.00690 2.03839 A26 2.03333 -0.00013 0.00000 0.00153 0.00153 2.03487 A27 1.93375 0.00011 0.00000 -0.00783 -0.00785 1.92591 A28 1.87995 0.00012 0.00000 0.01756 0.01758 1.89753 A29 1.79970 -0.00031 0.00000 -0.01103 -0.01104 1.78867 A30 1.93747 -0.00003 0.00000 -0.00212 -0.00211 1.93536 A31 1.95435 0.00008 0.00000 0.00392 0.00387 1.95823 A32 1.95280 0.00002 0.00000 -0.00058 -0.00056 1.95224 A33 1.79167 -0.00017 0.00000 0.00271 0.00270 1.79437 A34 1.93009 0.00007 0.00000 0.00799 0.00799 1.93808 A35 1.88462 0.00005 0.00000 -0.01200 -0.01199 1.87263 A36 1.95740 0.00004 0.00000 -0.00108 -0.00110 1.95630 A37 1.95245 -0.00002 0.00000 0.00056 0.00056 1.95301 A38 1.94094 0.00001 0.00000 0.00159 0.00160 1.94254 D1 0.59108 0.00000 0.00000 -0.00183 -0.00182 0.58926 D2 -2.65991 -0.00002 0.00000 -0.00323 -0.00323 -2.66314 D3 -2.66515 -0.00002 0.00000 -0.00155 -0.00155 -2.66670 D4 0.36704 -0.00003 0.00000 -0.00296 -0.00295 0.36408 D5 2.78553 0.00001 0.00000 0.00220 0.00220 2.78774 D6 0.65237 -0.00003 0.00000 0.00079 0.00079 0.65317 D7 -2.11850 -0.00005 0.00000 -0.00358 -0.00358 -2.12209 D8 -0.24714 0.00002 0.00000 0.00188 0.00188 -0.24526 D9 -2.38030 -0.00002 0.00000 0.00048 0.00048 -2.37982 D10 1.13201 -0.00003 0.00000 -0.00390 -0.00390 1.12811 D11 1.04653 -0.00004 0.00000 0.00218 0.00218 1.04871 D12 -0.24587 0.00000 0.00000 0.00151 0.00152 -0.24435 D13 -2.48700 0.00002 0.00000 0.00309 0.00309 -2.48390 D14 -2.19938 -0.00006 0.00000 0.00090 0.00090 -2.19848 D15 2.79141 -0.00001 0.00000 0.00023 0.00023 2.79164 D16 0.55027 0.00001 0.00000 0.00181 0.00181 0.55208 D17 0.24269 -0.00001 0.00000 -0.00187 -0.00187 0.24083 D18 2.26479 -0.00003 0.00000 -0.00234 -0.00234 2.26244 D19 -1.95832 -0.00007 0.00000 -0.00472 -0.00472 -1.96303 D20 -1.94602 0.00005 0.00000 0.00277 0.00277 -1.94325 D21 0.07608 0.00004 0.00000 0.00229 0.00229 0.07836 D22 2.13616 0.00000 0.00000 -0.00009 -0.00009 2.13607 D23 2.27795 0.00003 0.00000 -0.00056 -0.00056 2.27738 D24 -1.98314 0.00001 0.00000 -0.00104 -0.00104 -1.98418 D25 0.07694 -0.00003 0.00000 -0.00342 -0.00342 0.07352 D26 0.34450 0.00000 0.00000 0.04319 0.04319 0.38769 D27 -2.79979 0.00001 0.00000 0.04194 0.04194 -2.75784 D28 3.12468 0.00003 0.00000 0.04231 0.04231 -3.11620 D29 -0.01961 0.00004 0.00000 0.04106 0.04106 0.02145 D30 -1.31972 0.00002 0.00000 0.04350 0.04350 -1.27621 D31 1.81918 0.00002 0.00000 0.04225 0.04225 1.86143 D32 -2.81696 -0.00003 0.00000 -0.00547 -0.00546 -2.82242 D33 0.38451 -0.00002 0.00000 -0.00638 -0.00637 0.37814 D34 -1.58156 0.00003 0.00000 -0.00712 -0.00712 -1.58868 D35 1.61992 0.00004 0.00000 -0.00802 -0.00803 1.61189 D36 0.67060 -0.00002 0.00000 -0.00903 -0.00903 0.66157 D37 -2.41112 -0.00001 0.00000 -0.00993 -0.00993 -2.42105 D38 -3.07869 0.00007 0.00000 0.00423 0.00423 -3.07447 D39 0.06046 0.00007 0.00000 0.00310 0.00311 0.06356 D40 -3.04466 0.00005 0.00000 0.02266 0.02266 -3.02200 D41 0.15316 0.00006 0.00000 0.02192 0.02192 0.17508 D42 -0.64817 -0.00008 0.00000 -0.20878 -0.20874 -0.85691 D43 1.47403 0.00003 0.00000 -0.20488 -0.20487 1.26916 D44 -2.74200 -0.00005 0.00000 -0.20325 -0.20331 -2.94531 D45 -2.87460 0.00007 0.00000 0.13876 0.13875 -2.73585 D46 -0.78351 0.00006 0.00000 0.14280 0.14283 -0.64068 D47 1.34373 0.00015 0.00000 0.14195 0.14194 1.48567 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.314695 0.001800 NO RMS Displacement 0.074080 0.001200 NO Predicted change in Energy=-4.540067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152599 2.221001 0.716411 2 1 0 -1.798457 3.035980 0.991302 3 6 0 0.032898 1.790939 1.296587 4 1 0 0.339847 1.795957 2.329080 5 6 0 0.724726 1.184186 0.210570 6 1 0 0.996837 1.743912 -0.691609 7 6 0 -1.264802 1.421157 -0.456873 8 1 0 -1.568171 1.879941 -1.404407 9 6 0 1.528000 -0.044390 0.433533 10 6 0 -1.437802 -0.051824 -0.461070 11 8 0 1.453754 -0.872171 1.311496 12 8 0 -1.237402 -0.812772 -1.381517 13 8 0 2.454742 -0.138434 -0.581889 14 8 0 -1.948504 -0.472850 0.744901 15 6 0 3.291341 -1.326280 -0.597064 16 1 0 3.722538 -1.500879 0.394023 17 1 0 2.683755 -2.179935 -0.914301 18 1 0 4.053351 -1.069619 -1.340403 19 6 0 -2.030536 -1.910935 0.951034 20 1 0 -2.811282 -2.002780 1.712414 21 1 0 -2.298033 -2.426785 0.022429 22 1 0 -1.054227 -2.243006 1.324186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075588 0.000000 3 C 1.388150 2.235439 0.000000 4 H 2.238026 2.810632 1.077165 0.000000 5 C 2.203454 3.225700 1.423449 2.238410 0.000000 6 H 2.613467 3.509316 2.210048 3.091748 1.096022 7 C 1.424407 2.233753 2.212552 3.236805 2.111837 8 H 2.187896 2.669996 3.141132 4.193627 2.889568 9 C 3.521026 4.567834 2.519648 2.896840 1.484709 10 C 2.575565 3.431325 2.940765 3.789363 2.579797 11 O 4.088388 5.094413 3.018478 3.065154 2.443793 12 O 3.689481 4.556089 3.945277 4.802261 3.220641 13 O 4.501713 5.535480 3.621668 4.085142 2.317384 14 O 2.809111 3.520670 3.058603 3.590775 3.190210 15 C 5.835839 6.888996 4.890851 5.198269 3.679976 16 H 6.141929 7.170860 5.026344 5.104525 4.028661 17 H 6.061771 7.136338 5.261455 5.641023 4.052214 18 H 6.493117 7.519072 5.594689 5.955395 4.308700 19 C 4.230687 4.952520 4.252181 4.610724 4.209458 20 H 4.645812 5.189886 4.759682 4.973961 4.991557 21 H 4.836893 5.570466 4.984568 5.487313 4.712917 22 H 4.506265 5.341572 4.177956 4.389360 4.018764 6 7 8 9 10 6 H 0.000000 7 C 2.296580 0.000000 8 H 2.665679 1.095599 0.000000 9 C 2.178555 3.277254 4.082566 0.000000 10 C 3.034021 1.483111 2.153740 3.097798 0.000000 11 O 3.326424 3.972030 4.907370 1.208947 3.489421 12 O 3.464741 2.417882 2.713049 3.395919 1.210960 13 O 2.383433 4.035214 4.575390 1.377961 3.895382 14 O 3.956340 2.344988 3.209330 3.516619 1.375662 15 C 3.834027 5.322264 5.877627 2.411378 4.899748 16 H 4.374553 5.842592 6.531148 2.634183 5.427713 17 H 4.276898 5.363599 5.899293 2.777225 4.660634 18 H 4.204660 5.938630 6.348661 3.251974 5.653485 19 C 5.022068 3.697484 4.486939 4.051540 2.408665 20 H 5.858224 4.338288 5.131805 4.929523 3.227493 21 H 5.362903 4.012973 4.595263 4.525852 2.571810 22 H 4.915873 4.079534 4.970719 3.506433 2.852289 11 12 13 14 15 11 O 0.000000 12 O 3.807646 0.000000 13 O 2.263902 3.837455 0.000000 14 O 3.472154 2.267788 4.610942 0.000000 15 C 2.688037 4.624777 1.452964 5.475873 0.000000 16 H 2.526740 5.312913 2.101421 5.774140 1.094838 17 H 2.859602 4.178863 2.081027 5.208159 1.094773 18 H 3.718798 5.297143 1.999500 6.381762 1.095028 19 C 3.653661 2.697372 5.060566 1.455098 5.573221 20 H 4.430524 3.669554 6.039091 2.005281 6.559980 21 H 4.260801 2.387685 5.309484 2.112344 5.730269 22 H 2.858202 3.065934 4.513891 2.066097 4.838962 16 17 18 19 20 16 H 0.000000 17 H 1.803303 0.000000 18 H 1.817596 1.813880 0.000000 19 C 5.794503 5.077043 6.555316 0.000000 20 H 6.684375 6.093147 7.570579 1.094395 0.000000 21 H 6.102677 5.075097 6.636211 1.095428 1.816385 22 H 4.922748 4.357443 5.879135 1.096673 1.815398 21 22 21 H 0.000000 22 H 1.809807 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.681359 1.985533 -0.172638 2 1 0 2.497880 2.674799 -0.295501 3 6 0 0.503058 1.864404 -0.896444 4 1 0 0.313554 2.032360 -1.943422 5 6 0 -0.403646 1.308331 0.049537 6 1 0 -0.656092 1.821119 0.984729 7 6 0 1.512426 1.069181 0.904718 8 1 0 1.797040 1.362069 1.921353 9 6 0 -1.401124 0.296682 -0.381697 10 6 0 1.396056 -0.401427 0.751786 11 8 0 -1.396048 -0.439328 -1.340768 12 8 0 0.956387 -1.191622 1.557209 13 8 0 -2.430436 0.294788 0.534430 14 8 0 1.940098 -0.798065 -0.447857 15 6 0 -3.477676 -0.693597 0.340813 16 1 0 -3.827462 -0.679367 -0.696548 17 1 0 -3.083461 -1.679816 0.606320 18 1 0 -4.249811 -0.360858 1.042368 19 6 0 1.763928 -2.195670 -0.812512 20 1 0 2.588097 -2.369900 -1.511147 21 1 0 1.827182 -2.843128 0.068828 22 1 0 0.786776 -2.284087 -1.302459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2836338 0.7355484 0.6116701 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9263309835 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006047 -0.000630 0.003858 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150572292078 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9962 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 0.000385927 -0.000435856 -0.000219640 2 1 0.000022002 -0.000049004 -0.000007116 3 6 -0.000016097 -0.000196054 -0.000072807 4 1 0.000002531 0.000064783 0.000024669 5 6 -0.000499575 0.000486331 0.000313353 6 1 0.000276725 -0.000141961 -0.000050154 7 6 0.000021771 0.000147594 0.000154102 8 1 -0.000012813 -0.000040367 -0.000046423 9 6 0.000141436 0.000271554 -0.000186371 10 6 -0.000236042 0.000170790 0.000159208 11 8 -0.000168777 0.000000822 0.000078769 12 8 0.000071564 -0.000037614 -0.000091520 13 8 -0.000324557 -0.000308274 0.000174021 14 8 0.000185441 -0.000034143 -0.000215700 15 6 0.000263631 0.000189825 -0.000234048 16 1 -0.000021394 0.000074366 -0.000005000 17 1 -0.000123465 0.000079395 0.000003493 18 1 0.000211018 -0.000175362 0.000019993 19 6 -0.000220091 0.000039174 0.000268429 20 1 -0.000045627 -0.000167216 0.000000769 21 1 -0.000028134 0.000041361 0.000012027 22 1 0.000114526 0.000019854 -0.000080053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499575 RMS 0.000183056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468034 RMS 0.000118982 Search for a saddle point. Step number 32 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 26 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07414 0.00030 0.00106 0.00114 0.00365 Eigenvalues --- 0.00870 0.01147 0.01339 0.01490 0.01596 Eigenvalues --- 0.01865 0.02565 0.03251 0.03700 0.03809 Eigenvalues --- 0.04208 0.04348 0.04754 0.05760 0.06008 Eigenvalues --- 0.06010 0.06036 0.06049 0.07998 0.08315 Eigenvalues --- 0.08601 0.11299 0.11389 0.12994 0.13477 Eigenvalues --- 0.13576 0.14266 0.14336 0.14844 0.14916 Eigenvalues --- 0.16988 0.18100 0.21698 0.21949 0.25431 Eigenvalues --- 0.25873 0.25913 0.26215 0.26283 0.26340 Eigenvalues --- 0.26801 0.27128 0.27700 0.27715 0.29215 Eigenvalues --- 0.35407 0.36559 0.37101 0.42652 0.44167 Eigenvalues --- 0.50541 0.50782 0.60867 0.91144 0.91675 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64745 0.28723 0.26009 0.23381 0.21397 D34 A12 D9 A8 A16 1 0.13854 -0.13392 0.13188 0.13017 -0.12865 RFO step: Lambda0=5.753848419D-09 Lambda=-2.74741061D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02905732 RMS(Int)= 0.00081035 Iteration 2 RMS(Cart)= 0.00084594 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03257 -0.00005 0.00000 0.00007 0.00007 2.03264 R2 2.62322 -0.00026 0.00000 -0.00013 -0.00013 2.62309 R3 2.69174 -0.00030 0.00000 -0.00098 -0.00098 2.69075 R4 2.03555 0.00002 0.00000 0.00010 0.00010 2.03565 R5 2.68993 -0.00031 0.00000 -0.00111 -0.00111 2.68882 R6 2.07118 0.00004 0.00000 0.00011 0.00011 2.07129 R7 3.99079 -0.00003 0.00000 0.00126 0.00125 3.99205 R8 2.80569 -0.00014 0.00000 0.00029 0.00029 2.80598 R9 2.07038 0.00003 0.00000 0.00018 0.00018 2.07056 R10 2.80267 -0.00001 0.00000 0.00000 0.00000 2.80268 R11 2.28458 0.00007 0.00000 0.00013 0.00013 2.28471 R12 2.60397 0.00004 0.00000 -0.00062 -0.00062 2.60335 R13 2.28838 0.00011 0.00000 -0.00001 -0.00001 2.28837 R14 2.59962 0.00002 0.00000 0.00003 0.00003 2.59966 R15 2.74570 0.00005 0.00000 -0.00013 -0.00013 2.74557 R16 2.74974 0.00010 0.00000 0.00001 0.00001 2.74975 R17 2.06894 -0.00002 0.00000 0.00058 0.00058 2.06952 R18 2.06882 0.00001 0.00000 0.00020 0.00020 2.06902 R19 2.06930 0.00009 0.00000 -0.00013 -0.00013 2.06917 R20 2.06811 0.00005 0.00000 0.00006 0.00006 2.06816 R21 2.07006 -0.00002 0.00000 -0.00036 -0.00036 2.06969 R22 2.07241 0.00007 0.00000 0.00001 0.00001 2.07242 A1 2.26625 -0.00012 0.00000 -0.00079 -0.00079 2.26546 A2 2.20023 -0.00011 0.00000 -0.00045 -0.00045 2.19979 A3 1.81066 0.00024 0.00000 0.00120 0.00120 1.81186 A4 2.26859 0.00001 0.00000 -0.00001 -0.00001 2.26859 A5 1.80108 -0.00011 0.00000 -0.00092 -0.00092 1.80016 A6 2.20781 0.00010 0.00000 0.00107 0.00107 2.20888 A7 2.13057 0.00018 0.00000 0.00345 0.00345 2.13402 A8 1.30303 0.00004 0.00000 0.00021 0.00021 1.30325 A9 2.09567 -0.00006 0.00000 -0.00031 -0.00031 2.09536 A10 1.48713 0.00013 0.00000 0.00231 0.00231 1.48944 A11 1.99531 -0.00014 0.00000 -0.00334 -0.00334 1.99197 A12 2.27840 -0.00002 0.00000 -0.00020 -0.00019 2.27820 A13 1.29581 -0.00019 0.00000 -0.00125 -0.00125 1.29457 A14 2.09330 0.00011 0.00000 0.00064 0.00064 2.09394 A15 2.17634 -0.00004 0.00000 -0.00027 -0.00027 2.17607 A16 2.19098 0.00002 0.00000 -0.00014 -0.00014 2.19084 A17 1.57014 0.00019 0.00000 0.00381 0.00381 1.57395 A18 1.96183 -0.00008 0.00000 -0.00126 -0.00126 1.96057 A19 2.26845 -0.00022 0.00000 -0.00159 -0.00159 2.26686 A20 1.88565 0.00007 0.00000 0.00035 0.00035 1.88600 A21 2.12907 0.00015 0.00000 0.00125 0.00125 2.13032 A22 2.22300 -0.00007 0.00000 0.00026 0.00026 2.22326 A23 1.92281 0.00004 0.00000 0.00007 0.00007 1.92287 A24 2.13584 0.00003 0.00000 -0.00032 -0.00032 2.13552 A25 2.03839 0.00037 0.00000 0.00283 0.00283 2.04122 A26 2.03487 0.00024 0.00000 -0.00031 -0.00031 2.03456 A27 1.92591 -0.00015 0.00000 0.00223 0.00222 1.92813 A28 1.89753 -0.00027 0.00000 -0.00683 -0.00683 1.89069 A29 1.78867 0.00047 0.00000 0.00496 0.00496 1.79363 A30 1.93536 0.00007 0.00000 0.00083 0.00083 1.93619 A31 1.95823 -0.00011 0.00000 -0.00162 -0.00162 1.95660 A32 1.95224 0.00000 0.00000 0.00050 0.00050 1.95275 A33 1.79437 0.00031 0.00000 -0.00011 -0.00011 1.79426 A34 1.93808 -0.00011 0.00000 -0.00337 -0.00337 1.93472 A35 1.87263 -0.00012 0.00000 0.00405 0.00405 1.87669 A36 1.95630 -0.00009 0.00000 0.00004 0.00004 1.95635 A37 1.95301 0.00004 0.00000 0.00035 0.00035 1.95336 A38 1.94254 -0.00002 0.00000 -0.00082 -0.00082 1.94172 D1 0.58926 0.00002 0.00000 0.00096 0.00096 0.59022 D2 -2.66314 0.00006 0.00000 0.00242 0.00242 -2.66072 D3 -2.66670 0.00005 0.00000 0.00057 0.00058 -2.66612 D4 0.36408 0.00009 0.00000 0.00204 0.00204 0.36613 D5 2.78774 -0.00002 0.00000 -0.00170 -0.00170 2.78604 D6 0.65317 0.00005 0.00000 -0.00093 -0.00092 0.65224 D7 -2.12209 0.00009 0.00000 0.00238 0.00238 -2.11971 D8 -0.24526 -0.00005 0.00000 -0.00130 -0.00130 -0.24656 D9 -2.37982 0.00001 0.00000 -0.00052 -0.00052 -2.38035 D10 1.12811 0.00006 0.00000 0.00278 0.00278 1.13089 D11 1.04871 0.00009 0.00000 0.00041 0.00041 1.04912 D12 -0.24435 -0.00002 0.00000 -0.00108 -0.00108 -0.24543 D13 -2.48390 -0.00001 0.00000 -0.00093 -0.00093 -2.48483 D14 -2.19848 0.00012 0.00000 0.00172 0.00172 -2.19676 D15 2.79164 0.00001 0.00000 0.00023 0.00024 2.79188 D16 0.55208 0.00002 0.00000 0.00038 0.00038 0.55247 D17 0.24083 0.00004 0.00000 0.00128 0.00128 0.24210 D18 2.26244 0.00005 0.00000 0.00124 0.00124 2.26368 D19 -1.96303 0.00011 0.00000 0.00264 0.00264 -1.96039 D20 -1.94325 -0.00009 0.00000 -0.00146 -0.00146 -1.94472 D21 0.07836 -0.00008 0.00000 -0.00150 -0.00150 0.07686 D22 2.13607 -0.00002 0.00000 -0.00010 -0.00010 2.13597 D23 2.27738 -0.00001 0.00000 0.00102 0.00102 2.27841 D24 -1.98418 0.00000 0.00000 0.00099 0.00099 -1.98320 D25 0.07352 0.00005 0.00000 0.00239 0.00239 0.07591 D26 0.38769 0.00001 0.00000 -0.00561 -0.00561 0.38208 D27 -2.75784 0.00000 0.00000 -0.00583 -0.00583 -2.76367 D28 -3.11620 -0.00001 0.00000 -0.00545 -0.00545 -3.12165 D29 0.02145 -0.00003 0.00000 -0.00567 -0.00567 0.01578 D30 -1.27621 0.00002 0.00000 -0.00552 -0.00552 -1.28173 D31 1.86143 0.00001 0.00000 -0.00573 -0.00573 1.85570 D32 -2.82242 0.00003 0.00000 -0.00245 -0.00244 -2.82487 D33 0.37814 -0.00001 0.00000 -0.00247 -0.00247 0.37568 D34 -1.58868 -0.00006 0.00000 -0.00113 -0.00113 -1.58981 D35 1.61189 -0.00010 0.00000 -0.00115 -0.00115 1.61073 D36 0.66157 0.00004 0.00000 0.00031 0.00030 0.66187 D37 -2.42105 0.00000 0.00000 0.00028 0.00028 -2.42077 D38 -3.07447 -0.00009 0.00000 -0.00522 -0.00522 -3.07968 D39 0.06356 -0.00011 0.00000 -0.00542 -0.00542 0.05814 D40 -3.02200 -0.00006 0.00000 -0.00924 -0.00924 -3.03125 D41 0.17508 -0.00009 0.00000 -0.00928 -0.00928 0.16579 D42 -0.85691 0.00010 0.00000 0.06934 0.06935 -0.78756 D43 1.26916 -0.00009 0.00000 0.06735 0.06735 1.33651 D44 -2.94531 0.00004 0.00000 0.06744 0.06743 -2.87788 D45 -2.73585 -0.00003 0.00000 -0.05266 -0.05266 -2.78851 D46 -0.64068 0.00000 0.00000 -0.05430 -0.05430 -0.69498 D47 1.48567 -0.00017 0.00000 -0.05473 -0.05473 1.43094 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.142967 0.001800 NO RMS Displacement 0.029116 0.001200 NO Predicted change in Energy=-1.405405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151425 2.218285 0.711803 2 1 0 -1.797685 3.033791 0.984324 3 6 0 0.034437 1.791652 1.293596 4 1 0 0.341011 1.800057 2.326236 5 6 0 0.727138 1.185163 0.208756 6 1 0 1.000127 1.741338 -0.695421 7 6 0 -1.263840 1.415471 -0.458797 8 1 0 -1.568555 1.870807 -1.407672 9 6 0 1.533662 -0.041071 0.433893 10 6 0 -1.439289 -0.057228 -0.458413 11 8 0 1.463627 -0.863696 1.317124 12 8 0 -1.241652 -0.821434 -1.376748 13 8 0 2.455391 -0.139100 -0.585262 14 8 0 -1.948810 -0.473969 0.749563 15 6 0 3.300076 -1.321153 -0.597803 16 1 0 3.683839 -1.528403 0.406743 17 1 0 2.708560 -2.163069 -0.972025 18 1 0 4.097582 -1.041296 -1.293936 19 6 0 -2.043780 -1.911385 0.954863 20 1 0 -2.781889 -1.993320 1.758759 21 1 0 -2.373688 -2.414904 0.039894 22 1 0 -1.054863 -2.266124 1.269354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075625 0.000000 3 C 1.388081 2.235001 0.000000 4 H 2.238006 2.810133 1.077220 0.000000 5 C 2.202134 3.223921 1.422864 2.238506 0.000000 6 H 2.614752 3.509947 2.211623 3.093265 1.096079 7 C 1.423886 2.233058 2.213124 3.237261 2.112501 8 H 2.187902 2.669584 3.142085 4.194462 2.890182 9 C 3.520172 4.566796 2.519055 2.897090 1.484862 10 C 2.574924 3.429918 2.942748 3.791206 2.584967 11 O 4.086994 5.092870 3.015628 3.061724 2.443096 12 O 3.689184 4.554843 3.948084 4.805115 3.227443 13 O 4.499863 5.533489 3.622006 4.087512 2.317541 14 O 2.808110 3.518854 3.059784 3.591708 3.194665 15 C 5.835971 6.888820 4.891967 5.200772 3.681327 16 H 6.124583 7.155021 5.012725 5.092897 4.018049 17 H 6.077090 7.151287 5.284297 5.673640 4.065825 18 H 6.496147 7.520039 5.588386 5.940602 4.309883 19 C 4.231968 4.951384 4.259837 4.619815 4.221761 20 H 4.635963 5.180758 4.740684 4.946134 4.981820 21 H 4.838578 5.559857 5.006591 5.510249 4.754379 22 H 4.519969 5.359303 4.201513 4.427109 4.026385 6 7 8 9 10 6 H 0.000000 7 C 2.299506 0.000000 8 H 2.668743 1.095694 0.000000 9 C 2.176462 3.277869 4.082938 0.000000 10 C 3.040026 1.483114 2.152933 3.104015 0.000000 11 O 3.324360 3.973359 4.908783 1.209014 3.497120 12 O 3.472402 2.418031 2.712191 3.404373 1.210954 13 O 2.380331 4.033035 4.572552 1.377633 3.897606 14 O 3.961286 2.345059 3.208774 3.523444 1.375679 15 C 3.831207 5.323323 5.877760 2.413136 4.906987 16 H 4.371302 5.821949 6.514167 2.614605 5.399935 17 H 4.270790 5.371156 5.895393 2.803546 4.680066 18 H 4.206602 5.956342 6.371687 3.249543 5.685370 19 C 5.033010 3.697934 4.484684 4.070329 2.408455 20 H 5.854426 4.340724 5.141006 4.918386 3.235256 21 H 5.403486 4.018984 4.594671 4.588867 2.584579 22 H 4.913560 4.072385 4.954245 3.514160 2.830580 11 12 13 14 15 11 O 0.000000 12 O 3.818020 0.000000 13 O 2.264445 3.841896 0.000000 14 O 3.481198 2.267599 4.614205 0.000000 15 C 2.692352 4.635059 1.452893 5.484881 0.000000 16 H 2.489974 5.285936 2.103169 5.740740 1.095144 17 H 2.911775 4.191416 2.076086 5.244809 1.094877 18 H 3.713071 5.344401 2.003239 6.407543 1.094959 19 C 3.678423 2.695889 5.074990 1.455106 5.596065 20 H 4.415371 3.684705 6.030064 2.005224 6.557095 21 H 4.331576 2.414027 5.374953 2.109830 5.813308 22 H 2.883033 3.020575 4.503967 2.069093 4.831639 16 17 18 19 20 16 H 0.000000 17 H 1.804154 0.000000 18 H 1.816800 1.814217 0.000000 19 C 5.766519 5.134295 6.597764 0.000000 20 H 6.621913 6.134413 7.586331 1.094425 0.000000 21 H 6.133034 5.188126 6.748573 1.095235 1.816276 22 H 4.872743 4.381524 5.883736 1.096678 1.815643 21 22 21 H 0.000000 22 H 1.809145 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.667897 1.993027 -0.167462 2 1 0 2.480489 2.687446 -0.287660 3 6 0 0.491178 1.868074 -0.893056 4 1 0 0.302192 2.037834 -1.939893 5 6 0 -0.413259 1.307259 0.051413 6 1 0 -0.671040 1.815255 0.987831 7 6 0 1.503968 1.073268 0.907071 8 1 0 1.786803 1.364399 1.924810 9 6 0 -1.406820 0.292552 -0.382202 10 6 0 1.399601 -0.397827 0.750180 11 8 0 -1.399352 -0.437291 -1.346043 12 8 0 0.966682 -1.194001 1.553361 13 8 0 -2.432805 0.279361 0.537065 14 8 0 1.946521 -0.786837 -0.450670 15 6 0 -3.480415 -0.707960 0.340573 16 1 0 -3.788131 -0.736046 -0.710076 17 1 0 -3.099810 -1.682626 0.662941 18 1 0 -4.280270 -0.345511 0.994636 19 6 0 1.791762 -2.187575 -0.813043 20 1 0 2.582027 -2.334696 -1.555744 21 1 0 1.923233 -2.833371 0.061715 22 1 0 0.792672 -2.307454 -1.249105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2833628 0.7331694 0.6100496 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7257504100 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000860 0.000056 -0.002805 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150583914531 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9962 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 0.000043468 -0.000014912 0.000007140 2 1 -0.000007969 -0.000010907 0.000005280 3 6 0.000024188 0.000015437 -0.000013593 4 1 0.000004607 -0.000013408 -0.000007848 5 6 -0.000008202 -0.000069724 -0.000103779 6 1 -0.000075288 0.000065933 0.000009297 7 6 0.000015515 -0.000002690 -0.000036116 8 1 0.000013592 0.000016659 -0.000010307 9 6 -0.000096146 -0.000043009 0.000125851 10 6 0.000033633 0.000002412 0.000083472 11 8 0.000039496 -0.000009054 -0.000013844 12 8 0.000019015 0.000013070 0.000001499 13 8 0.000029100 0.000096424 -0.000038002 14 8 -0.000034315 0.000001580 -0.000003842 15 6 -0.000039989 -0.000055750 0.000026282 16 1 0.000000113 -0.000004703 -0.000014368 17 1 0.000027389 -0.000020842 -0.000003282 18 1 -0.000025682 0.000020113 0.000012686 19 6 0.000033524 -0.000011778 -0.000042147 20 1 0.000010390 0.000028805 0.000002871 21 1 0.000000971 -0.000009327 -0.000004255 22 1 -0.000007411 0.000005670 0.000017006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125851 RMS 0.000037793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116276 RMS 0.000028782 Search for a saddle point. Step number 33 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 28 29 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07414 0.00022 0.00090 0.00118 0.00375 Eigenvalues --- 0.00871 0.01149 0.01339 0.01494 0.01599 Eigenvalues --- 0.01866 0.02565 0.03251 0.03701 0.03810 Eigenvalues --- 0.04206 0.04349 0.04765 0.05780 0.06008 Eigenvalues --- 0.06010 0.06037 0.06051 0.08010 0.08316 Eigenvalues --- 0.08607 0.11301 0.11390 0.13001 0.13480 Eigenvalues --- 0.13580 0.14265 0.14340 0.14844 0.14947 Eigenvalues --- 0.16990 0.18102 0.21707 0.21961 0.25436 Eigenvalues --- 0.25874 0.25916 0.26215 0.26283 0.26341 Eigenvalues --- 0.26801 0.27129 0.27700 0.27715 0.29214 Eigenvalues --- 0.35408 0.36558 0.37102 0.42654 0.44169 Eigenvalues --- 0.50545 0.50789 0.60867 0.91144 0.91676 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64721 0.28748 0.26044 0.23398 0.21433 D34 A12 D9 A8 A16 1 0.13841 -0.13414 0.13179 0.13017 -0.12878 RFO step: Lambda0=4.910227364D-08 Lambda=-2.46913046D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01053004 RMS(Int)= 0.00010250 Iteration 2 RMS(Cart)= 0.00010919 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00000 0.00000 0.00001 0.00001 2.03265 R2 2.62309 0.00000 0.00000 0.00005 0.00005 2.62314 R3 2.69075 0.00000 0.00000 -0.00013 -0.00013 2.69062 R4 2.03565 -0.00001 0.00000 0.00001 0.00001 2.03566 R5 2.68882 -0.00004 0.00000 -0.00025 -0.00025 2.68857 R6 2.07129 0.00001 0.00000 0.00002 0.00002 2.07131 R7 3.99205 -0.00012 0.00000 -0.00036 -0.00036 3.99168 R8 2.80598 -0.00001 0.00000 -0.00023 -0.00023 2.80575 R9 2.07056 0.00001 0.00000 -0.00003 -0.00003 2.07053 R10 2.80268 -0.00004 0.00000 -0.00005 -0.00005 2.80263 R11 2.28471 -0.00001 0.00000 0.00000 0.00000 2.28470 R12 2.60335 0.00000 0.00000 0.00017 0.00017 2.60352 R13 2.28837 -0.00001 0.00000 0.00002 0.00002 2.28839 R14 2.59966 -0.00003 0.00000 -0.00005 -0.00005 2.59961 R15 2.74557 0.00003 0.00000 0.00015 0.00015 2.74572 R16 2.74975 -0.00002 0.00000 -0.00003 -0.00003 2.74972 R17 2.06952 -0.00001 0.00000 0.00017 0.00017 2.06969 R18 2.06902 0.00000 0.00000 -0.00003 -0.00003 2.06899 R19 2.06917 -0.00002 0.00000 -0.00012 -0.00012 2.06905 R20 2.06816 -0.00001 0.00000 0.00006 0.00006 2.06822 R21 2.06969 0.00001 0.00000 0.00000 0.00000 2.06969 R22 2.07242 0.00000 0.00000 -0.00011 -0.00011 2.07231 A1 2.26546 0.00002 0.00000 -0.00005 -0.00005 2.26541 A2 2.19979 0.00001 0.00000 -0.00008 -0.00008 2.19970 A3 1.81186 -0.00002 0.00000 0.00023 0.00023 1.81209 A4 2.26859 0.00002 0.00000 0.00033 0.00033 2.26892 A5 1.80016 -0.00002 0.00000 -0.00018 -0.00018 1.79998 A6 2.20888 -0.00001 0.00000 -0.00020 -0.00020 2.20868 A7 2.13402 -0.00003 0.00000 -0.00085 -0.00085 2.13316 A8 1.30325 0.00003 0.00000 0.00028 0.00028 1.30353 A9 2.09536 -0.00003 0.00000 -0.00112 -0.00112 2.09424 A10 1.48944 -0.00005 0.00000 -0.00173 -0.00173 1.48771 A11 1.99197 0.00007 0.00000 0.00206 0.00206 1.99404 A12 2.27820 -0.00002 0.00000 0.00074 0.00074 2.27894 A13 1.29457 0.00001 0.00000 -0.00005 -0.00005 1.29452 A14 2.09394 0.00001 0.00000 0.00054 0.00054 2.09448 A15 2.17607 -0.00004 0.00000 -0.00076 -0.00076 2.17531 A16 2.19084 0.00000 0.00000 0.00025 0.00025 2.19109 A17 1.57395 -0.00007 0.00000 -0.00236 -0.00236 1.57159 A18 1.96057 0.00005 0.00000 0.00089 0.00089 1.96146 A19 2.26686 0.00007 0.00000 0.00078 0.00078 2.26763 A20 1.88600 -0.00006 0.00000 -0.00073 -0.00073 1.88527 A21 2.13032 -0.00002 0.00000 -0.00004 -0.00004 2.13028 A22 2.22326 -0.00002 0.00000 -0.00011 -0.00011 2.22314 A23 1.92287 0.00002 0.00000 0.00018 0.00018 1.92305 A24 2.13552 0.00001 0.00000 -0.00006 -0.00006 2.13546 A25 2.04122 -0.00006 0.00000 0.00034 0.00034 2.04155 A26 2.03456 -0.00002 0.00000 -0.00008 -0.00008 2.03448 A27 1.92813 0.00001 0.00000 0.00160 0.00160 1.92973 A28 1.89069 0.00006 0.00000 -0.00176 -0.00176 1.88893 A29 1.79363 -0.00006 0.00000 0.00046 0.00046 1.79409 A30 1.93619 -0.00001 0.00000 0.00018 0.00018 1.93637 A31 1.95660 0.00000 0.00000 -0.00038 -0.00038 1.95622 A32 1.95275 0.00000 0.00000 -0.00010 -0.00010 1.95264 A33 1.79426 -0.00005 0.00000 -0.00048 -0.00048 1.79378 A34 1.93472 0.00002 0.00000 0.00015 0.00015 1.93487 A35 1.87669 0.00000 0.00000 0.00018 0.00018 1.87687 A36 1.95635 0.00002 0.00000 0.00023 0.00023 1.95658 A37 1.95336 0.00000 0.00000 -0.00025 -0.00025 1.95311 A38 1.94172 0.00001 0.00000 0.00012 0.00012 1.94185 D1 0.59022 -0.00001 0.00000 -0.00114 -0.00114 0.58908 D2 -2.66072 -0.00003 0.00000 -0.00165 -0.00165 -2.66237 D3 -2.66612 -0.00001 0.00000 -0.00020 -0.00020 -2.66632 D4 0.36613 -0.00003 0.00000 -0.00071 -0.00071 0.36541 D5 2.78604 0.00002 0.00000 0.00135 0.00135 2.78738 D6 0.65224 0.00001 0.00000 0.00107 0.00107 0.65331 D7 -2.11971 -0.00004 0.00000 -0.00141 -0.00141 -2.12111 D8 -0.24656 0.00002 0.00000 0.00045 0.00045 -0.24610 D9 -2.38035 0.00000 0.00000 0.00017 0.00017 -2.38018 D10 1.13089 -0.00005 0.00000 -0.00230 -0.00230 1.12858 D11 1.04912 -0.00001 0.00000 -0.00110 -0.00110 1.04802 D12 -0.24543 0.00001 0.00000 0.00049 0.00049 -0.24494 D13 -2.48483 0.00003 0.00000 -0.00039 -0.00039 -2.48523 D14 -2.19676 -0.00003 0.00000 -0.00155 -0.00155 -2.19831 D15 2.79188 -0.00001 0.00000 0.00004 0.00004 2.79192 D16 0.55247 0.00001 0.00000 -0.00084 -0.00084 0.55163 D17 0.24210 -0.00001 0.00000 -0.00045 -0.00045 0.24165 D18 2.26368 0.00000 0.00000 0.00018 0.00018 2.26387 D19 -1.96039 0.00001 0.00000 -0.00048 -0.00048 -1.96087 D20 -1.94472 0.00001 0.00000 -0.00013 -0.00013 -1.94485 D21 0.07686 0.00003 0.00000 0.00050 0.00050 0.07737 D22 2.13597 0.00004 0.00000 -0.00016 -0.00016 2.13582 D23 2.27841 -0.00003 0.00000 -0.00161 -0.00161 2.27680 D24 -1.98320 -0.00002 0.00000 -0.00098 -0.00098 -1.98417 D25 0.07591 -0.00001 0.00000 -0.00164 -0.00164 0.07427 D26 0.38208 0.00000 0.00000 -0.00930 -0.00930 0.37278 D27 -2.76367 0.00000 0.00000 -0.00849 -0.00849 -2.77216 D28 -3.12165 0.00001 0.00000 -0.00920 -0.00920 -3.13085 D29 0.01578 0.00001 0.00000 -0.00839 -0.00839 0.00739 D30 -1.28173 0.00000 0.00000 -0.00918 -0.00918 -1.29091 D31 1.85570 -0.00001 0.00000 -0.00837 -0.00837 1.84733 D32 -2.82487 0.00004 0.00000 0.00622 0.00622 -2.81865 D33 0.37568 0.00002 0.00000 0.00601 0.00601 0.38169 D34 -1.58981 0.00002 0.00000 0.00461 0.00461 -1.58520 D35 1.61073 0.00000 0.00000 0.00440 0.00440 1.61514 D36 0.66187 0.00000 0.00000 0.00394 0.00394 0.66582 D37 -2.42077 -0.00002 0.00000 0.00374 0.00374 -2.41703 D38 -3.07968 0.00003 0.00000 0.00335 0.00335 -3.07634 D39 0.05814 0.00002 0.00000 0.00408 0.00408 0.06222 D40 -3.03125 0.00004 0.00000 0.00134 0.00134 -3.02991 D41 0.16579 0.00003 0.00000 0.00114 0.00114 0.16694 D42 -0.78756 -0.00001 0.00000 0.03259 0.03259 -0.75497 D43 1.33651 0.00002 0.00000 0.03267 0.03267 1.36918 D44 -2.87788 0.00001 0.00000 0.03201 0.03201 -2.84587 D45 -2.78851 0.00000 0.00000 -0.00101 -0.00101 -2.78952 D46 -0.69498 0.00000 0.00000 -0.00094 -0.00094 -0.69592 D47 1.43094 0.00003 0.00000 -0.00057 -0.00057 1.43036 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.053088 0.001800 NO RMS Displacement 0.010537 0.001200 NO Predicted change in Energy=-1.210025D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152814 2.218909 0.710786 2 1 0 -1.800735 3.033164 0.983137 3 6 0 0.033372 1.794192 1.293383 4 1 0 0.339782 1.803476 2.326070 5 6 0 0.726801 1.187458 0.209318 6 1 0 0.998031 1.743572 -0.695436 7 6 0 -1.263779 1.415625 -0.459545 8 1 0 -1.568544 1.869771 -1.408957 9 6 0 1.534531 -0.037280 0.437433 10 6 0 -1.434525 -0.057601 -0.457673 11 8 0 1.471256 -0.854067 1.326571 12 8 0 -1.229692 -0.822546 -1.373826 13 8 0 2.449396 -0.141410 -0.587408 14 8 0 -1.948657 -0.474283 0.748339 15 6 0 3.291615 -1.325304 -0.601204 16 1 0 3.655822 -1.550134 0.406934 17 1 0 2.704309 -2.158766 -1.000118 18 1 0 4.103233 -1.037602 -1.277443 19 6 0 -2.038317 -1.911715 0.955798 20 1 0 -2.779635 -1.994894 1.756652 21 1 0 -2.361976 -2.418434 0.040364 22 1 0 -1.049499 -2.261717 1.275659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075633 0.000000 3 C 1.388107 2.235006 0.000000 4 H 2.238207 2.810234 1.077226 0.000000 5 C 2.201889 3.223951 1.422731 2.238281 0.000000 6 H 2.613340 3.509095 2.211002 3.092957 1.096088 7 C 1.423817 2.232955 2.213294 3.237513 2.112309 8 H 2.188159 2.670114 3.142369 4.194822 2.890151 9 C 3.519508 4.566116 2.518018 2.895299 1.484738 10 C 2.574327 3.429704 2.941097 3.789591 2.581933 11 O 4.087557 5.092587 3.013617 3.056431 2.443419 12 O 3.688085 4.554983 3.944192 4.800883 3.220920 13 O 4.498037 5.532463 3.622306 4.089182 2.316894 14 O 2.808569 3.518409 3.061289 3.593658 3.195309 15 C 5.834014 6.887555 4.892531 5.203030 3.680923 16 H 6.117270 7.149310 5.009236 5.091749 4.014054 17 H 6.080184 7.154359 5.293385 5.688047 4.070687 18 H 6.494918 7.519188 5.584977 5.934694 4.308323 19 C 4.231573 4.950659 4.259062 4.619053 4.219951 20 H 4.636433 5.180534 4.741813 4.947990 4.981636 21 H 4.839060 5.560912 5.005394 5.508945 4.750953 22 H 4.517275 5.355903 4.198014 4.422585 4.023572 6 7 8 9 10 6 H 0.000000 7 C 2.297604 0.000000 8 H 2.666899 1.095679 0.000000 9 C 2.177764 3.278115 4.083512 0.000000 10 C 3.036130 1.483088 2.153524 3.101116 0.000000 11 O 3.325686 3.977704 4.913532 1.209013 3.501635 12 O 3.465246 2.417950 2.713785 3.396797 1.210964 13 O 2.381447 4.028446 4.567673 1.377723 3.886991 14 O 3.960598 2.345163 3.208270 3.524235 1.375653 15 C 3.832415 5.318306 5.872147 2.413528 4.895311 16 H 4.373508 5.809388 6.502861 2.605673 5.374647 17 H 4.269948 5.367887 5.886725 2.817026 4.673231 18 H 4.209031 5.957524 6.374885 3.246486 5.683237 19 C 5.030618 3.697877 4.484684 4.067856 2.408362 20 H 5.853172 4.340620 5.140375 4.917785 3.235067 21 H 5.399385 4.019447 4.595516 4.583703 2.584907 22 H 4.911205 4.071817 4.954368 3.511119 2.830338 11 12 13 14 15 11 O 0.000000 12 O 3.819458 0.000000 13 O 2.264499 3.823361 0.000000 14 O 3.489182 2.267550 4.608459 0.000000 15 C 2.692970 4.614317 1.452972 5.477769 0.000000 16 H 2.470337 5.250593 2.104444 5.717009 1.095234 17 H 2.938731 4.171510 2.074858 5.248302 1.094861 18 H 3.707003 5.338129 2.003617 6.406753 1.094894 19 C 3.684182 2.695795 5.065080 1.455091 5.583576 20 H 4.422276 3.684646 6.022689 2.004863 6.547359 21 H 4.335348 2.414303 5.359874 2.109925 5.793932 22 H 2.887607 3.020505 4.495441 2.069172 4.821282 16 17 18 19 20 16 H 0.000000 17 H 1.804329 0.000000 18 H 1.816588 1.814086 0.000000 19 C 5.731946 5.136063 6.593184 0.000000 20 H 6.590497 6.140054 7.582612 1.094457 0.000000 21 H 6.091159 5.178540 6.741086 1.095235 1.816444 22 H 4.837465 4.390994 5.879407 1.096620 1.815467 21 22 21 H 0.000000 22 H 1.809174 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.675096 1.988285 -0.163110 2 1 0 2.490822 2.679223 -0.282201 3 6 0 0.498509 1.868890 -0.889904 4 1 0 0.310717 2.040856 -1.936603 5 6 0 -0.408389 1.309483 0.052839 6 1 0 -0.663662 1.816835 0.990303 7 6 0 1.506957 1.067859 0.910110 8 1 0 1.789849 1.356183 1.928616 9 6 0 -1.404856 0.299610 -0.384950 10 6 0 1.394478 -0.402260 0.749963 11 8 0 -1.403655 -0.421787 -1.355154 12 8 0 0.952316 -1.197123 1.549414 13 8 0 -2.426318 0.280284 0.539368 14 8 0 1.945243 -0.792641 -0.448653 15 6 0 -3.474365 -0.706677 0.342812 16 1 0 -3.765568 -0.753786 -0.711948 17 1 0 -3.101437 -1.675909 0.689559 18 1 0 -4.283772 -0.330387 0.976894 19 6 0 1.782209 -2.191417 -0.814898 20 1 0 2.574994 -2.342004 -1.554258 21 1 0 1.904955 -2.840210 0.058909 22 1 0 0.784574 -2.303314 -1.256234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2821927 0.7347188 0.6112781 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8205397945 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000915 0.000270 0.001406 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150583668442 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9962 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 -0.000081555 0.000051960 0.000022516 2 1 0.000016238 0.000022768 -0.000015007 3 6 -0.000063407 0.000019574 0.000042316 4 1 -0.000015937 0.000003989 0.000008759 5 6 0.000119417 0.000051376 0.000093482 6 1 0.000079499 -0.000075973 -0.000015004 7 6 -0.000049560 -0.000011848 0.000041297 8 1 -0.000022248 -0.000016967 0.000024852 9 6 0.000133051 0.000001694 -0.000185050 10 6 -0.000024949 -0.000028886 -0.000099704 11 8 -0.000064633 0.000009112 0.000023948 12 8 -0.000031737 -0.000030453 -0.000006496 13 8 -0.000020417 -0.000050231 0.000034654 14 8 0.000022947 0.000018204 0.000022337 15 6 0.000017754 0.000025590 0.000002653 16 1 0.000004681 -0.000002122 0.000009197 17 1 -0.000019198 0.000023704 0.000002274 18 1 0.000009212 -0.000004769 -0.000011976 19 6 -0.000014889 0.000003559 0.000007310 20 1 -0.000006295 -0.000009659 -0.000006774 21 1 -0.000000691 0.000001977 0.000000446 22 1 0.000012718 -0.000002598 0.000003968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185050 RMS 0.000045999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156372 RMS 0.000033265 Search for a saddle point. Step number 34 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 29 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07421 -0.00019 0.00100 0.00121 0.00400 Eigenvalues --- 0.00876 0.01151 0.01341 0.01496 0.01599 Eigenvalues --- 0.01873 0.02565 0.03257 0.03700 0.03811 Eigenvalues --- 0.04205 0.04351 0.04789 0.05787 0.06008 Eigenvalues --- 0.06010 0.06036 0.06051 0.08031 0.08323 Eigenvalues --- 0.08622 0.11302 0.11390 0.13008 0.13485 Eigenvalues --- 0.13588 0.14267 0.14339 0.14844 0.14960 Eigenvalues --- 0.16994 0.18104 0.21715 0.21967 0.25453 Eigenvalues --- 0.25874 0.25917 0.26216 0.26284 0.26341 Eigenvalues --- 0.26801 0.27130 0.27700 0.27715 0.29223 Eigenvalues --- 0.35410 0.36558 0.37102 0.42656 0.44173 Eigenvalues --- 0.50551 0.50795 0.60868 0.91145 0.91677 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64705 0.28774 0.26056 0.23400 0.21454 D34 A12 D9 A8 A16 1 0.13685 -0.13423 0.13174 0.13012 -0.12872 RFO step: Lambda0=1.070142572D-07 Lambda=-1.90236028D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06750155 RMS(Int)= 0.03809780 Iteration 2 RMS(Cart)= 0.06543111 RMS(Int)= 0.00749989 Iteration 3 RMS(Cart)= 0.01076579 RMS(Int)= 0.00014276 Iteration 4 RMS(Cart)= 0.00019057 RMS(Int)= 0.00003610 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03265 0.00000 0.00000 -0.00017 -0.00017 2.03248 R2 2.62314 0.00001 0.00000 -0.00092 -0.00091 2.62224 R3 2.69062 0.00003 0.00000 0.00147 0.00148 2.69211 R4 2.03566 0.00000 0.00000 0.00004 0.00004 2.03570 R5 2.68857 0.00011 0.00000 0.00302 0.00301 2.69158 R6 2.07131 -0.00001 0.00000 0.00003 0.00003 2.07134 R7 3.99168 0.00016 0.00000 0.00385 0.00384 3.99553 R8 2.80575 0.00001 0.00000 0.00076 0.00076 2.80651 R9 2.07053 -0.00002 0.00000 -0.00018 -0.00018 2.07035 R10 2.80263 0.00005 0.00000 0.00090 0.00090 2.80353 R11 2.28470 0.00001 0.00000 0.00120 0.00120 2.28590 R12 2.60352 -0.00003 0.00000 -0.00410 -0.00410 2.59941 R13 2.28839 0.00002 0.00000 -0.00043 -0.00043 2.28796 R14 2.59961 0.00002 0.00000 0.00104 0.00104 2.60065 R15 2.74572 -0.00003 0.00000 0.00004 0.00004 2.74576 R16 2.74972 0.00001 0.00000 -0.00029 -0.00029 2.74943 R17 2.06969 0.00001 0.00000 0.00338 0.00338 2.07307 R18 2.06899 -0.00001 0.00000 0.00021 0.00021 2.06920 R19 2.06905 0.00001 0.00000 -0.00068 -0.00068 2.06837 R20 2.06822 0.00000 0.00000 0.00018 0.00018 2.06841 R21 2.06969 0.00000 0.00000 -0.00049 -0.00049 2.06920 R22 2.07231 0.00001 0.00000 -0.00006 -0.00006 2.07225 A1 2.26541 0.00000 0.00000 0.00030 0.00029 2.26570 A2 2.19970 0.00000 0.00000 0.00035 0.00034 2.20004 A3 1.81209 0.00000 0.00000 -0.00140 -0.00141 1.81069 A4 2.26892 -0.00004 0.00000 -0.00180 -0.00179 2.26713 A5 1.79998 0.00003 0.00000 0.00134 0.00132 1.80130 A6 2.20868 0.00001 0.00000 0.00043 0.00044 2.20912 A7 2.13316 0.00003 0.00000 0.00606 0.00605 2.13921 A8 1.30353 -0.00005 0.00000 -0.00244 -0.00243 1.30110 A9 2.09424 0.00006 0.00000 0.00893 0.00894 2.10318 A10 1.48771 0.00007 0.00000 0.01307 0.01303 1.50074 A11 1.99404 -0.00009 0.00000 -0.01361 -0.01362 1.98042 A12 2.27894 0.00000 0.00000 -0.01117 -0.01115 2.26779 A13 1.29452 0.00001 0.00000 0.00012 0.00011 1.29463 A14 2.09448 -0.00002 0.00000 -0.00338 -0.00340 2.09108 A15 2.17531 0.00005 0.00000 0.00307 0.00300 2.17831 A16 2.19109 0.00000 0.00000 -0.00017 -0.00017 2.19091 A17 1.57159 0.00005 0.00000 0.01585 0.01584 1.58743 A18 1.96146 -0.00004 0.00000 -0.00493 -0.00498 1.95648 A19 2.26763 -0.00010 0.00000 -0.00876 -0.00876 2.25887 A20 1.88527 0.00006 0.00000 0.00300 0.00300 1.88827 A21 2.13028 0.00004 0.00000 0.00577 0.00577 2.13605 A22 2.22314 0.00006 0.00000 0.00398 0.00398 2.22712 A23 1.92305 -0.00005 0.00000 -0.00303 -0.00303 1.92002 A24 2.13546 -0.00001 0.00000 -0.00108 -0.00108 2.13439 A25 2.04155 0.00002 0.00000 0.00956 0.00956 2.05112 A26 2.03448 0.00000 0.00000 -0.00068 -0.00068 2.03380 A27 1.92973 0.00001 0.00000 0.02073 0.02070 1.95043 A28 1.88893 -0.00005 0.00000 -0.03305 -0.03300 1.85593 A29 1.79409 0.00002 0.00000 0.01207 0.01199 1.80608 A30 1.93637 0.00001 0.00000 0.00317 0.00325 1.93962 A31 1.95622 0.00000 0.00000 -0.00306 -0.00323 1.95299 A32 1.95264 0.00001 0.00000 -0.00008 -0.00008 1.95256 A33 1.79378 0.00002 0.00000 -0.00101 -0.00101 1.79277 A34 1.93487 -0.00001 0.00000 -0.00349 -0.00349 1.93138 A35 1.87687 0.00000 0.00000 0.00545 0.00546 1.88232 A36 1.95658 -0.00001 0.00000 -0.00009 -0.00010 1.95648 A37 1.95311 0.00000 0.00000 -0.00073 -0.00073 1.95238 A38 1.94185 0.00000 0.00000 -0.00004 -0.00004 1.94181 D1 0.58908 0.00001 0.00000 0.01331 0.01331 0.60239 D2 -2.66237 0.00003 0.00000 0.01319 0.01320 -2.64917 D3 -2.66632 0.00002 0.00000 0.00613 0.00614 -2.66018 D4 0.36541 0.00003 0.00000 0.00602 0.00602 0.37144 D5 2.78738 -0.00002 0.00000 -0.01071 -0.01072 2.77667 D6 0.65331 -0.00002 0.00000 -0.01048 -0.01048 0.64284 D7 -2.12111 0.00003 0.00000 0.00849 0.00849 -2.11262 D8 -0.24610 -0.00002 0.00000 -0.00390 -0.00391 -0.25001 D9 -2.38018 -0.00002 0.00000 -0.00367 -0.00367 -2.38384 D10 1.12858 0.00003 0.00000 0.01530 0.01530 1.14389 D11 1.04802 0.00001 0.00000 0.00791 0.00789 1.05591 D12 -0.24494 -0.00002 0.00000 -0.00408 -0.00409 -0.24902 D13 -2.48523 0.00000 0.00000 0.00918 0.00920 -2.47603 D14 -2.19831 0.00002 0.00000 0.00761 0.00759 -2.19072 D15 2.79192 -0.00001 0.00000 -0.00438 -0.00439 2.78753 D16 0.55163 0.00001 0.00000 0.00888 0.00890 0.56053 D17 0.24165 0.00002 0.00000 0.00372 0.00372 0.24537 D18 2.26387 -0.00001 0.00000 -0.00037 -0.00039 2.26348 D19 -1.96087 -0.00002 0.00000 0.00605 0.00603 -1.95484 D20 -1.94485 -0.00001 0.00000 0.00161 0.00161 -1.94324 D21 0.07737 -0.00003 0.00000 -0.00247 -0.00250 0.07487 D22 2.13582 -0.00004 0.00000 0.00394 0.00391 2.13973 D23 2.27680 0.00005 0.00000 0.01214 0.01218 2.28898 D24 -1.98417 0.00003 0.00000 0.00806 0.00807 -1.97610 D25 0.07427 0.00002 0.00000 0.01447 0.01449 0.08876 D26 0.37278 0.00000 0.00000 -0.04474 -0.04475 0.32803 D27 -2.77216 -0.00001 0.00000 -0.04215 -0.04216 -2.81432 D28 -3.13085 0.00001 0.00000 -0.03981 -0.03985 3.11248 D29 0.00739 0.00001 0.00000 -0.03721 -0.03726 -0.02987 D30 -1.29091 0.00002 0.00000 -0.04193 -0.04187 -1.33278 D31 1.84733 0.00002 0.00000 -0.03934 -0.03928 1.80805 D32 -2.81865 -0.00004 0.00000 -0.03564 -0.03564 -2.85429 D33 0.38169 -0.00004 0.00000 -0.03299 -0.03298 0.34870 D34 -1.58520 -0.00001 0.00000 -0.02463 -0.02463 -1.60983 D35 1.61514 0.00000 0.00000 -0.02198 -0.02197 1.59316 D36 0.66582 0.00000 0.00000 -0.01807 -0.01808 0.64774 D37 -2.41703 0.00001 0.00000 -0.01541 -0.01542 -2.43245 D38 -3.07634 -0.00001 0.00000 0.00772 0.00771 -3.06863 D39 0.06222 -0.00001 0.00000 0.01003 0.01004 0.07227 D40 -3.02991 0.00000 0.00000 -0.00932 -0.00931 -3.03922 D41 0.16694 0.00000 0.00000 -0.00703 -0.00703 0.15991 D42 -0.75497 0.00000 0.00000 0.42726 0.42746 -0.32751 D43 1.36918 -0.00001 0.00000 0.42270 0.42264 1.79182 D44 -2.84587 -0.00001 0.00000 0.41417 0.41403 -2.43184 D45 -2.78952 0.00001 0.00000 -0.05925 -0.05926 -2.84878 D46 -0.69592 0.00001 0.00000 -0.06162 -0.06162 -0.75754 D47 1.43036 0.00000 0.00000 -0.06027 -0.06027 1.37009 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.701662 0.001800 NO RMS Displacement 0.134679 0.001200 NO Predicted change in Energy=-5.706502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160826 2.218666 0.688184 2 1 0 -1.814414 3.034587 0.940952 3 6 0 0.025942 1.813946 1.282569 4 1 0 0.323747 1.838181 2.317550 5 6 0 0.735613 1.203027 0.209329 6 1 0 1.016390 1.748887 -0.698772 7 6 0 -1.257353 1.394980 -0.470141 8 1 0 -1.564693 1.833267 -1.426044 9 6 0 1.550229 -0.016788 0.441900 10 6 0 -1.432415 -0.078074 -0.449592 11 8 0 1.506177 -0.807080 1.356636 12 8 0 -1.250137 -0.856493 -1.358838 13 8 0 2.435986 -0.147166 -0.602407 14 8 0 -1.926139 -0.476615 0.771611 15 6 0 3.275264 -1.333002 -0.626833 16 1 0 3.328350 -1.813838 0.357766 17 1 0 2.836681 -2.005459 -1.371421 18 1 0 4.249224 -0.949726 -0.946998 19 6 0 -2.028547 -1.910729 0.994490 20 1 0 -2.705491 -1.973545 1.852305 21 1 0 -2.436752 -2.410961 0.110122 22 1 0 -1.026859 -2.285651 1.236467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075544 0.000000 3 C 1.387628 2.234631 0.000000 4 H 2.236864 2.810363 1.077246 0.000000 5 C 2.203930 3.223743 1.424325 2.240012 0.000000 6 H 2.623855 3.514992 2.216063 3.096115 1.096105 7 C 1.424603 2.233788 2.212323 3.235355 2.114341 8 H 2.186688 2.666121 3.141191 4.192938 2.891895 9 C 3.522461 4.569547 2.526215 2.909163 1.485139 10 C 2.577463 3.430481 2.950751 3.796474 2.603025 11 O 4.088383 5.094852 3.011039 3.052688 2.439387 12 O 3.695251 4.554991 3.966945 4.822262 3.262510 13 O 4.494424 5.529142 3.634200 4.114524 2.318017 14 O 2.803071 3.517059 3.052600 3.579133 3.197230 15 C 5.832882 6.887569 4.909908 5.238058 3.685165 16 H 6.043424 7.091921 4.992191 5.119144 3.980677 17 H 6.169706 7.237529 5.434315 5.890409 4.148209 18 H 6.479289 7.497120 5.517696 5.817136 4.279825 19 C 4.230681 4.950239 4.263463 4.619318 4.237043 20 H 4.616904 5.167782 4.704297 4.891011 4.962981 21 H 4.836899 5.543608 5.028850 5.527052 4.809849 22 H 4.539541 5.386326 4.232872 4.472009 4.041310 6 7 8 9 10 6 H 0.000000 7 C 2.312452 0.000000 8 H 2.682916 1.095584 0.000000 9 C 2.168807 3.272220 4.076108 0.000000 10 C 3.065375 1.483563 2.150391 3.113628 0.000000 11 O 3.316257 3.977848 4.913754 1.209646 3.525511 12 O 3.515798 2.420530 2.708923 3.433630 1.210739 13 O 2.370560 4.004555 4.539375 1.375551 3.872034 14 O 3.971569 2.343521 3.208720 3.522113 1.376203 15 C 3.821744 5.292548 5.838594 2.418751 4.875295 16 H 4.376578 5.657792 6.358083 2.529463 5.131236 17 H 4.226231 5.397816 5.840453 2.982936 4.773862 18 H 4.218453 6.003952 6.463449 3.175530 5.769594 19 C 5.052877 3.696971 4.482371 4.086564 2.408188 20 H 5.849521 4.340256 5.151777 4.891758 3.242262 21 H 5.466520 4.026522 4.597147 4.662420 2.600834 22 H 4.919096 4.063580 4.933935 3.524267 2.807252 11 12 13 14 15 11 O 0.000000 12 O 3.869562 0.000000 13 O 2.266689 3.829208 0.000000 14 O 3.497464 2.267179 4.585258 0.000000 15 C 2.709320 4.608921 1.452994 5.453773 0.000000 16 H 2.309029 4.982548 2.120386 5.437746 1.097021 17 H 3.263227 4.245276 2.050657 5.441912 1.094973 18 H 3.584883 5.515549 2.012630 6.427485 1.094534 19 C 3.720681 2.693601 5.058882 1.454938 5.576098 20 H 4.398236 3.698284 5.982981 2.004018 6.505833 21 H 4.435417 2.445868 5.419967 2.107128 5.859371 22 H 2.935452 2.971187 4.466079 2.073018 4.784108 16 17 18 19 20 16 H 0.000000 17 H 1.807911 0.000000 18 H 1.815794 1.813832 0.000000 19 C 5.395475 5.410818 6.641033 0.000000 20 H 6.218231 6.411638 7.566530 1.094553 0.000000 21 H 5.801231 5.492586 6.924954 1.094975 1.816248 22 H 4.467948 4.669746 5.864236 1.096585 1.815069 21 22 21 H 0.000000 22 H 1.808910 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.675510 1.988853 -0.130670 2 1 0 2.492869 2.681354 -0.226386 3 6 0 0.507433 1.885021 -0.872510 4 1 0 0.335595 2.068312 -1.920048 5 6 0 -0.417427 1.323318 0.053678 6 1 0 -0.690843 1.822211 0.990586 7 6 0 1.489004 1.053011 0.927115 8 1 0 1.764621 1.326846 1.951495 9 6 0 -1.413204 0.315811 -0.392411 10 6 0 1.389198 -0.416544 0.749901 11 8 0 -1.415503 -0.374455 -1.385774 12 8 0 0.966393 -1.229145 1.541611 13 8 0 -2.417738 0.260343 0.545660 14 8 0 1.932471 -0.782884 -0.460299 15 6 0 -3.459719 -0.734300 0.355521 16 1 0 -3.491786 -1.096745 -0.679400 17 1 0 -3.238447 -1.549274 1.052530 18 1 0 -4.375095 -0.200500 0.629651 19 6 0 1.791317 -2.180403 -0.839586 20 1 0 2.535529 -2.290678 -1.634593 21 1 0 1.999388 -2.835048 0.013124 22 1 0 0.770508 -2.325943 -1.212771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2718521 0.7346052 0.6117036 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5287333197 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004995 0.000534 -0.000958 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150407099710 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9962 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 0.000711851 -0.000356069 -0.000300360 2 1 -0.000212187 -0.000229408 0.000161157 3 6 0.000911611 -0.000316582 -0.000451392 4 1 0.000232867 -0.000037095 -0.000069346 5 6 -0.001426485 -0.000639304 -0.001274989 6 1 -0.001118185 0.000889504 0.000147478 7 6 0.000613448 0.000009760 -0.000343712 8 1 0.000299157 0.000172461 -0.000286021 9 6 -0.001228767 0.000483733 0.002560896 10 6 0.000182353 0.000438503 0.000840160 11 8 0.000330860 -0.000457551 -0.000507556 12 8 0.000306751 0.000366548 0.000085978 13 8 -0.000376943 -0.000228221 0.000018505 14 8 0.000040790 -0.000258121 0.000008639 15 6 0.000501653 0.000264098 -0.000504404 16 1 -0.000089967 0.000456908 -0.000097544 17 1 -0.000134613 -0.000108095 0.000044795 18 1 0.000456449 -0.000517217 0.000074188 19 6 0.000067754 -0.000028275 -0.000119952 20 1 0.000012239 0.000097767 0.000009881 21 1 0.000060792 -0.000043993 -0.000031729 22 1 -0.000141430 0.000040648 0.000035327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002560896 RMS 0.000558054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833323 RMS 0.000411323 Search for a saddle point. Step number 35 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 30 31 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07418 0.00011 0.00065 0.00122 0.00419 Eigenvalues --- 0.00882 0.01153 0.01343 0.01495 0.01597 Eigenvalues --- 0.01882 0.02566 0.03268 0.03701 0.03811 Eigenvalues --- 0.04210 0.04358 0.04852 0.05841 0.06005 Eigenvalues --- 0.06010 0.06037 0.06052 0.08052 0.08309 Eigenvalues --- 0.08634 0.11300 0.11389 0.13027 0.13485 Eigenvalues --- 0.13587 0.14271 0.14344 0.14845 0.14947 Eigenvalues --- 0.16993 0.18109 0.21717 0.21969 0.25455 Eigenvalues --- 0.25874 0.25916 0.26217 0.26289 0.26342 Eigenvalues --- 0.26801 0.27131 0.27699 0.27715 0.29221 Eigenvalues --- 0.35412 0.36556 0.37100 0.42657 0.44172 Eigenvalues --- 0.50551 0.50795 0.60877 0.91146 0.91678 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64646 0.28854 0.26160 0.23465 0.21558 A12 D34 D9 A8 A16 1 -0.13566 0.13459 0.13127 0.12991 -0.12897 RFO step: Lambda0=1.390642439D-05 Lambda=-2.83748660D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06287489 RMS(Int)= 0.00402498 Iteration 2 RMS(Cart)= 0.00424226 RMS(Int)= 0.00002454 Iteration 3 RMS(Cart)= 0.00001601 RMS(Int)= 0.00002210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03248 -0.00001 0.00000 0.00013 0.00013 2.03262 R2 2.62224 0.00006 0.00000 0.00128 0.00130 2.62353 R3 2.69211 -0.00024 0.00000 -0.00145 -0.00143 2.69068 R4 2.03570 0.00000 0.00000 -0.00005 -0.00005 2.03565 R5 2.69158 -0.00134 0.00000 -0.00283 -0.00284 2.68874 R6 2.07134 0.00003 0.00000 -0.00025 -0.00025 2.07109 R7 3.99553 -0.00183 0.00000 -0.00528 -0.00529 3.99023 R8 2.80651 0.00004 0.00000 -0.00068 -0.00068 2.80582 R9 2.07035 0.00023 0.00000 0.00029 0.00029 2.07064 R10 2.80353 -0.00066 0.00000 -0.00118 -0.00118 2.80234 R11 2.28590 -0.00010 0.00000 -0.00094 -0.00094 2.28496 R12 2.59941 0.00059 0.00000 0.00379 0.00379 2.60320 R13 2.28796 -0.00025 0.00000 0.00047 0.00047 2.28844 R14 2.60065 -0.00005 0.00000 -0.00091 -0.00091 2.59974 R15 2.74576 0.00035 0.00000 -0.00028 -0.00028 2.74548 R16 2.74943 -0.00008 0.00000 0.00030 0.00030 2.74973 R17 2.07307 -0.00029 0.00000 -0.00137 -0.00137 2.07170 R18 2.06920 0.00009 0.00000 0.00004 0.00004 2.06924 R19 2.06837 0.00020 0.00000 0.00035 0.00035 2.06872 R20 2.06841 -0.00001 0.00000 -0.00025 -0.00025 2.06815 R21 2.06920 0.00002 0.00000 0.00070 0.00070 2.06990 R22 2.07225 -0.00014 0.00000 0.00011 0.00011 2.07236 A1 2.26570 0.00012 0.00000 -0.00007 -0.00008 2.26562 A2 2.20004 -0.00001 0.00000 -0.00061 -0.00062 2.19942 A3 1.81069 -0.00012 0.00000 0.00145 0.00144 1.81213 A4 2.26713 0.00045 0.00000 0.00272 0.00273 2.26986 A5 1.80130 -0.00037 0.00000 -0.00178 -0.00181 1.79949 A6 2.20912 -0.00009 0.00000 -0.00100 -0.00099 2.20813 A7 2.13921 -0.00042 0.00000 -0.00700 -0.00702 2.13220 A8 1.30110 0.00065 0.00000 0.00301 0.00303 1.30413 A9 2.10318 -0.00071 0.00000 -0.01076 -0.01073 2.09245 A10 1.50074 -0.00084 0.00000 -0.01572 -0.01578 1.48496 A11 1.98042 0.00109 0.00000 0.01660 0.01659 1.99701 A12 2.26779 0.00000 0.00000 0.01214 0.01217 2.27996 A13 1.29463 -0.00004 0.00000 0.00020 0.00019 1.29482 A14 2.09108 0.00019 0.00000 0.00353 0.00351 2.09460 A15 2.17831 -0.00044 0.00000 -0.00258 -0.00267 2.17564 A16 2.19091 0.00002 0.00000 -0.00027 -0.00027 2.19064 A17 1.58743 -0.00055 0.00000 -0.01741 -0.01742 1.57001 A18 1.95648 0.00039 0.00000 0.00525 0.00519 1.96168 A19 2.25887 0.00113 0.00000 0.00905 0.00905 2.26792 A20 1.88827 -0.00066 0.00000 -0.00455 -0.00455 1.88372 A21 2.13605 -0.00047 0.00000 -0.00450 -0.00451 2.13154 A22 2.22712 -0.00066 0.00000 -0.00484 -0.00484 2.22228 A23 1.92002 0.00062 0.00000 0.00400 0.00400 1.92402 A24 2.13439 0.00005 0.00000 0.00099 0.00099 2.13538 A25 2.05112 0.00030 0.00000 -0.00294 -0.00294 2.04818 A26 2.03380 0.00001 0.00000 0.00100 0.00100 2.03480 A27 1.95043 -0.00080 0.00000 -0.01051 -0.01051 1.93992 A28 1.85593 -0.00003 0.00000 0.01182 0.01182 1.86775 A29 1.80608 0.00118 0.00000 0.00016 0.00014 1.80622 A30 1.93962 0.00006 0.00000 -0.00107 -0.00105 1.93857 A31 1.95299 -0.00029 0.00000 -0.00064 -0.00066 1.95233 A32 1.95256 -0.00007 0.00000 0.00070 0.00068 1.95325 A33 1.79277 -0.00017 0.00000 0.00171 0.00171 1.79448 A34 1.93138 0.00008 0.00000 0.00490 0.00490 1.93628 A35 1.88232 0.00003 0.00000 -0.00755 -0.00755 1.87477 A36 1.95648 0.00008 0.00000 -0.00027 -0.00027 1.95621 A37 1.95238 -0.00001 0.00000 0.00088 0.00088 1.95325 A38 1.94181 -0.00001 0.00000 0.00023 0.00023 1.94205 D1 0.60239 -0.00018 0.00000 -0.01323 -0.01323 0.58916 D2 -2.64917 -0.00033 0.00000 -0.01407 -0.01407 -2.66324 D3 -2.66018 -0.00025 0.00000 -0.00645 -0.00644 -2.66663 D4 0.37144 -0.00040 0.00000 -0.00728 -0.00728 0.36416 D5 2.77667 0.00019 0.00000 0.01110 0.01110 2.78777 D6 0.64284 0.00019 0.00000 0.01122 0.01122 0.65406 D7 -2.11262 -0.00035 0.00000 -0.01006 -0.01005 -2.12267 D8 -0.25001 0.00025 0.00000 0.00461 0.00461 -0.24540 D9 -2.38384 0.00024 0.00000 0.00473 0.00474 -2.37911 D10 1.14389 -0.00030 0.00000 -0.01655 -0.01654 1.12735 D11 1.05591 -0.00019 0.00000 -0.00971 -0.00973 1.04618 D12 -0.24902 0.00020 0.00000 0.00486 0.00485 -0.24417 D13 -2.47603 -0.00007 0.00000 -0.00976 -0.00973 -2.48576 D14 -2.19072 -0.00029 0.00000 -0.01019 -0.01021 -2.20093 D15 2.78753 0.00011 0.00000 0.00438 0.00438 2.79191 D16 0.56053 -0.00017 0.00000 -0.01024 -0.01021 0.55032 D17 0.24537 -0.00015 0.00000 -0.00444 -0.00444 0.24094 D18 2.26348 0.00006 0.00000 0.00002 0.00000 2.26348 D19 -1.95484 0.00013 0.00000 -0.00756 -0.00758 -1.96243 D20 -1.94324 0.00016 0.00000 -0.00218 -0.00219 -1.94543 D21 0.07487 0.00037 0.00000 0.00228 0.00225 0.07712 D22 2.13973 0.00043 0.00000 -0.00530 -0.00534 2.13439 D23 2.28898 -0.00055 0.00000 -0.01469 -0.01464 2.27433 D24 -1.97610 -0.00034 0.00000 -0.01023 -0.01021 -1.98631 D25 0.08876 -0.00028 0.00000 -0.01782 -0.01779 0.07097 D26 0.32803 0.00024 0.00000 0.03057 0.03055 0.35858 D27 -2.81432 0.00009 0.00000 0.02695 0.02692 -2.78740 D28 3.11248 0.00008 0.00000 0.02617 0.02611 3.13859 D29 -0.02987 -0.00008 0.00000 0.02255 0.02248 -0.00739 D30 -1.33278 -0.00009 0.00000 0.02767 0.02775 -1.30503 D31 1.80805 -0.00024 0.00000 0.02405 0.02413 1.83217 D32 -2.85429 0.00044 0.00000 0.02918 0.02919 -2.82511 D33 0.34870 0.00035 0.00000 0.02624 0.02625 0.37495 D34 -1.60983 0.00009 0.00000 0.01732 0.01731 -1.59252 D35 1.59316 0.00000 0.00000 0.01438 0.01438 1.60754 D36 0.64774 -0.00005 0.00000 0.00949 0.00948 0.65723 D37 -2.43245 -0.00014 0.00000 0.00655 0.00655 -2.42590 D38 -3.06863 -0.00014 0.00000 -0.01355 -0.01356 -3.08219 D39 0.07227 -0.00029 0.00000 -0.01685 -0.01684 0.05543 D40 -3.03922 0.00003 0.00000 0.01008 0.01009 -3.02913 D41 0.15991 -0.00002 0.00000 0.00758 0.00758 0.16748 D42 -0.32751 -0.00001 0.00000 -0.15846 -0.15843 -0.48595 D43 1.79182 -0.00042 0.00000 -0.15830 -0.15833 1.63348 D44 -2.43184 0.00003 0.00000 -0.15239 -0.15239 -2.58423 D45 -2.84878 0.00004 0.00000 0.08650 0.08649 -2.76228 D46 -0.75754 0.00007 0.00000 0.08948 0.08949 -0.66805 D47 1.37009 0.00012 0.00000 0.08791 0.08790 1.45799 Item Value Threshold Converged? Maximum Force 0.001833 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.259325 0.001800 NO RMS Displacement 0.063520 0.001200 NO Predicted change in Energy=-1.501851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154261 2.223650 0.702436 2 1 0 -1.801835 3.039182 0.971696 3 6 0 0.035162 1.804185 1.282728 4 1 0 0.347146 1.820737 2.313649 5 6 0 0.723211 1.189332 0.199693 6 1 0 0.987433 1.738912 -0.710971 7 6 0 -1.269594 1.412205 -0.461861 8 1 0 -1.578148 1.859585 -1.413325 9 6 0 1.532657 -0.032813 0.435748 10 6 0 -1.437205 -0.061178 -0.449620 11 8 0 1.482784 -0.834364 1.339664 12 8 0 -1.241093 -0.830150 -1.364341 13 8 0 2.428847 -0.155126 -0.603259 14 8 0 -1.936160 -0.473315 0.764383 15 6 0 3.278938 -1.333232 -0.616353 16 1 0 3.450219 -1.708711 0.399298 17 1 0 2.775956 -2.084429 -1.234192 18 1 0 4.203839 -0.975591 -1.080094 19 6 0 -2.019134 -1.909872 0.980542 20 1 0 -2.772015 -1.993430 1.770440 21 1 0 -2.324488 -2.426629 0.064300 22 1 0 -1.032283 -2.248534 1.318271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075614 0.000000 3 C 1.388315 2.235289 0.000000 4 H 2.238877 2.811328 1.077221 0.000000 5 C 2.201697 3.223941 1.422821 2.238059 0.000000 6 H 2.611426 3.507433 2.210411 3.092731 1.095975 7 C 1.423844 2.232806 2.213510 3.237932 2.111539 8 H 2.188303 2.670171 3.142378 4.195068 2.889173 9 C 3.518845 4.565438 2.516828 2.892679 1.484776 10 C 2.574437 3.430062 2.940828 3.789613 2.579298 11 O 4.087973 5.092003 3.010115 3.047603 2.443733 12 O 3.688469 4.554474 3.946584 4.803886 3.222266 13 O 4.494672 5.530168 3.622923 4.092171 2.315490 14 O 2.808705 3.521173 3.056436 3.588368 3.186773 15 C 5.834713 6.888698 4.896119 5.208439 3.682526 16 H 6.062721 7.103112 4.978302 5.074525 3.984352 17 H 6.144647 7.216198 5.382208 5.808323 4.121565 18 H 6.490131 7.509752 5.539671 5.849019 4.294126 19 C 4.232180 4.953831 4.255075 4.614531 4.211323 20 H 4.641284 5.187141 4.747629 4.957027 4.981348 21 H 4.837535 5.565216 4.995228 5.498847 4.730959 22 H 4.516034 5.354650 4.191090 4.410507 4.018943 6 7 8 9 10 6 H 0.000000 7 C 2.294116 0.000000 8 H 2.662719 1.095736 0.000000 9 C 2.179735 3.278168 4.083791 0.000000 10 C 3.031089 1.482936 2.153583 3.099155 0.000000 11 O 3.327496 3.983485 4.919921 1.209147 3.510796 12 O 3.463135 2.417320 2.711213 3.401435 1.210989 13 O 2.382573 4.019327 4.557551 1.377554 3.870244 14 O 3.951964 2.345883 3.211387 3.512084 1.375723 15 C 3.833799 5.315114 5.866901 2.418162 4.887528 16 H 4.379967 5.723491 6.426726 2.546961 5.227039 17 H 4.253295 5.402724 5.877547 2.922948 4.739180 18 H 4.224932 6.003520 6.448305 3.212760 5.749350 19 C 5.021383 3.698450 4.487078 4.054055 2.408666 20 H 5.849892 4.340367 5.138813 4.914837 3.231715 21 H 5.377881 4.015756 4.594783 4.554766 2.578128 22 H 4.908850 4.077523 4.963490 3.502454 2.841466 11 12 13 14 15 11 O 0.000000 12 O 3.838121 0.000000 13 O 2.265249 3.808328 0.000000 14 O 3.485755 2.267579 4.585300 0.000000 15 C 2.702044 4.609041 1.452846 5.462887 0.000000 16 H 2.349376 5.088291 2.112332 5.538282 1.096297 17 H 3.140015 4.210325 2.059314 5.366007 1.094994 18 H 3.644079 5.454286 2.012742 6.430705 1.094717 19 C 3.680912 2.696224 5.037072 1.455096 5.563465 20 H 4.430837 3.677471 6.005229 2.005381 6.538094 21 H 4.319396 2.400731 5.310326 2.111007 5.749538 22 H 2.885463 3.041681 4.478176 2.067653 4.813229 16 17 18 19 20 16 H 0.000000 17 H 1.806678 0.000000 18 H 1.814940 1.814420 0.000000 19 C 5.503829 5.284733 6.621517 0.000000 20 H 6.377876 6.309999 7.604215 1.094419 0.000000 21 H 5.828797 5.274250 6.784851 1.095344 1.816275 22 H 4.607467 4.587449 5.898264 1.096644 1.815545 21 22 21 H 0.000000 22 H 1.809407 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.687658 1.980742 -0.158063 2 1 0 2.507442 2.667236 -0.274798 3 6 0 0.510495 1.870036 -0.885696 4 1 0 0.323103 2.045639 -1.931857 5 6 0 -0.399155 1.312071 0.055384 6 1 0 -0.649717 1.817518 0.995013 7 6 0 1.513718 1.058722 0.912897 8 1 0 1.796973 1.343185 1.932449 9 6 0 -1.400381 0.309422 -0.388242 10 6 0 1.391126 -0.410083 0.749545 11 8 0 -1.408601 -0.398122 -1.368726 12 8 0 0.949394 -1.203663 1.550543 13 8 0 -2.412003 0.278159 0.546263 14 8 0 1.930642 -0.801757 -0.453837 15 6 0 -3.471672 -0.696292 0.350540 16 1 0 -3.600056 -0.932955 -0.712181 17 1 0 -3.195923 -1.588657 0.922082 18 1 0 -4.354387 -0.200805 0.767328 19 6 0 1.755181 -2.198429 -0.822381 20 1 0 2.559577 -2.361366 -1.546363 21 1 0 1.851196 -2.849406 0.053283 22 1 0 0.764512 -2.294459 -1.282796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2786532 0.7367050 0.6134428 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9351195896 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.004650 -0.000562 0.003766 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150538916825 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9962 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 0.000056342 0.000030862 0.000084204 2 1 0.000029197 0.000028654 0.000009483 3 6 -0.000294596 0.000018089 -0.000086550 4 1 -0.000065663 0.000053179 0.000023132 5 6 0.000159855 0.000097362 0.000362220 6 1 0.000363777 -0.000219441 -0.000065860 7 6 -0.000121765 0.000014037 0.000127499 8 1 -0.000070800 -0.000026482 0.000057544 9 6 0.000203424 -0.000086319 -0.000757090 10 6 -0.000116564 -0.000101422 -0.000106798 11 8 -0.000096283 0.000113713 0.000157724 12 8 -0.000030431 -0.000071783 -0.000035140 13 8 0.000107061 0.000347757 0.000266176 14 8 0.000009949 0.000034955 -0.000071716 15 6 -0.000089327 -0.000135567 -0.000016420 16 1 0.000090775 -0.000058525 -0.000005033 17 1 0.000041105 -0.000068822 0.000025358 18 1 -0.000135156 0.000043091 -0.000029795 19 6 -0.000030508 0.000020605 0.000073230 20 1 -0.000011393 -0.000041713 0.000007694 21 1 -0.000012731 0.000007289 -0.000001478 22 1 0.000013733 0.000000481 -0.000018386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757090 RMS 0.000150947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402955 RMS 0.000104874 Search for a saddle point. Step number 36 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 29 30 31 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07426 -0.00026 0.00070 0.00123 0.00420 Eigenvalues --- 0.00886 0.01159 0.01346 0.01507 0.01596 Eigenvalues --- 0.01889 0.02566 0.03280 0.03702 0.03811 Eigenvalues --- 0.04206 0.04356 0.04888 0.05868 0.06006 Eigenvalues --- 0.06010 0.06037 0.06055 0.08079 0.08330 Eigenvalues --- 0.08656 0.11305 0.11390 0.13038 0.13499 Eigenvalues --- 0.13615 0.14283 0.14355 0.14844 0.14956 Eigenvalues --- 0.16994 0.18113 0.21719 0.21978 0.25477 Eigenvalues --- 0.25875 0.25920 0.26216 0.26295 0.26345 Eigenvalues --- 0.26801 0.27134 0.27700 0.27715 0.29242 Eigenvalues --- 0.35421 0.36560 0.37103 0.42660 0.44180 Eigenvalues --- 0.50552 0.50797 0.60882 0.91146 0.91679 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64625 0.28890 0.26106 0.23456 0.21506 A12 D34 D9 A8 A16 1 -0.13484 0.13479 0.13128 0.13008 -0.12839 RFO step: Lambda0=5.607570933D-07 Lambda=-3.45903855D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06066913 RMS(Int)= 0.03521558 Iteration 2 RMS(Cart)= 0.06416759 RMS(Int)= 0.00624033 Iteration 3 RMS(Cart)= 0.00745047 RMS(Int)= 0.00006456 Iteration 4 RMS(Cart)= 0.00008524 RMS(Int)= 0.00003605 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03262 0.00001 0.00000 0.00023 0.00023 2.03285 R2 2.62353 -0.00020 0.00000 -0.00242 -0.00241 2.62113 R3 2.69068 0.00000 0.00000 0.00019 0.00019 2.69087 R4 2.03565 0.00000 0.00000 0.00014 0.00014 2.03579 R5 2.68874 0.00019 0.00000 0.00025 0.00025 2.68900 R6 2.07109 0.00003 0.00000 0.00112 0.00112 2.07221 R7 3.99023 0.00040 0.00000 0.00813 0.00811 3.99835 R8 2.80582 -0.00012 0.00000 0.00050 0.00050 2.80632 R9 2.07064 -0.00004 0.00000 -0.00032 -0.00032 2.07032 R10 2.80234 0.00017 0.00000 0.00130 0.00130 2.80364 R11 2.28496 0.00005 0.00000 0.00004 0.00004 2.28500 R12 2.60320 -0.00018 0.00000 -0.00210 -0.00210 2.60110 R13 2.28844 0.00007 0.00000 0.00024 0.00024 2.28868 R14 2.59974 0.00000 0.00000 -0.00119 -0.00119 2.59855 R15 2.74548 0.00012 0.00000 0.00100 0.00100 2.74648 R16 2.74973 0.00002 0.00000 0.00018 0.00018 2.74991 R17 2.07170 0.00003 0.00000 -0.00301 -0.00301 2.06869 R18 2.06924 0.00001 0.00000 -0.00034 -0.00034 2.06890 R19 2.06872 -0.00009 0.00000 0.00008 0.00008 2.06879 R20 2.06815 0.00002 0.00000 -0.00054 -0.00054 2.06761 R21 2.06990 0.00000 0.00000 0.00092 0.00092 2.07082 R22 2.07236 0.00001 0.00000 0.00090 0.00090 2.07326 A1 2.26562 -0.00006 0.00000 -0.00101 -0.00101 2.26460 A2 2.19942 0.00001 0.00000 0.00122 0.00123 2.20064 A3 1.81213 0.00005 0.00000 -0.00007 -0.00008 1.81206 A4 2.26986 -0.00016 0.00000 -0.00469 -0.00470 2.26517 A5 1.79949 0.00014 0.00000 0.00262 0.00260 1.80209 A6 2.20813 0.00003 0.00000 0.00259 0.00259 2.21072 A7 2.13220 0.00012 0.00000 0.00635 0.00633 2.13853 A8 1.30413 -0.00019 0.00000 -0.00337 -0.00336 1.30077 A9 2.09245 0.00019 0.00000 0.01027 0.01029 2.10274 A10 1.48496 0.00025 0.00000 0.01793 0.01790 1.50286 A11 1.99701 -0.00032 0.00000 -0.01779 -0.01778 1.97923 A12 2.27996 0.00004 0.00000 -0.00805 -0.00802 2.27194 A13 1.29482 -0.00004 0.00000 -0.00153 -0.00153 1.29329 A14 2.09460 -0.00002 0.00000 -0.00183 -0.00183 2.09276 A15 2.17564 0.00009 0.00000 0.00129 0.00127 2.17690 A16 2.19064 -0.00001 0.00000 0.00179 0.00179 2.19243 A17 1.57001 0.00019 0.00000 0.00952 0.00951 1.57952 A18 1.96168 -0.00010 0.00000 -0.00272 -0.00275 1.95893 A19 2.26792 -0.00025 0.00000 -0.00565 -0.00565 2.26227 A20 1.88372 0.00006 0.00000 0.00455 0.00455 1.88827 A21 2.13154 0.00020 0.00000 0.00110 0.00110 2.13264 A22 2.22228 0.00011 0.00000 0.00081 0.00081 2.22309 A23 1.92402 -0.00013 0.00000 -0.00294 -0.00294 1.92108 A24 2.13538 0.00001 0.00000 0.00210 0.00209 2.13747 A25 2.04818 0.00011 0.00000 -0.00838 -0.00838 2.03980 A26 2.03480 0.00009 0.00000 0.00354 0.00354 2.03834 A27 1.93992 0.00017 0.00000 -0.01290 -0.01295 1.92697 A28 1.86775 0.00012 0.00000 0.03408 0.03413 1.90189 A29 1.80622 -0.00021 0.00000 -0.02203 -0.02206 1.78416 A30 1.93857 -0.00006 0.00000 -0.00439 -0.00437 1.93420 A31 1.95233 0.00001 0.00000 0.00696 0.00680 1.95914 A32 1.95325 -0.00003 0.00000 -0.00175 -0.00165 1.95160 A33 1.79448 0.00007 0.00000 0.00590 0.00590 1.80038 A34 1.93628 -0.00003 0.00000 0.00484 0.00483 1.94111 A35 1.87477 -0.00001 0.00000 -0.01065 -0.01064 1.86413 A36 1.95621 -0.00002 0.00000 -0.00233 -0.00234 1.95386 A37 1.95325 0.00000 0.00000 0.00194 0.00195 1.95520 A38 1.94205 0.00000 0.00000 0.00038 0.00039 1.94243 D1 0.58916 0.00002 0.00000 -0.00016 -0.00015 0.58901 D2 -2.66324 0.00009 0.00000 0.00505 0.00506 -2.65818 D3 -2.66663 0.00005 0.00000 0.00125 0.00127 -2.66535 D4 0.36416 0.00012 0.00000 0.00647 0.00648 0.37064 D5 2.78777 -0.00004 0.00000 -0.00257 -0.00256 2.78521 D6 0.65406 -0.00001 0.00000 -0.00381 -0.00380 0.65026 D7 -2.12267 0.00013 0.00000 0.00799 0.00799 -2.11468 D8 -0.24540 -0.00006 0.00000 -0.00372 -0.00371 -0.24911 D9 -2.37911 -0.00003 0.00000 -0.00496 -0.00496 -2.38407 D10 1.12735 0.00011 0.00000 0.00684 0.00684 1.13418 D11 1.04618 0.00006 0.00000 0.01338 0.01338 1.05956 D12 -0.24417 -0.00006 0.00000 -0.00397 -0.00397 -0.24814 D13 -2.48576 -0.00004 0.00000 0.00600 0.00600 -2.47976 D14 -2.20093 0.00011 0.00000 0.01772 0.01774 -2.18319 D15 2.79191 -0.00001 0.00000 0.00038 0.00039 2.79230 D16 0.55032 0.00001 0.00000 0.01034 0.01036 0.56068 D17 0.24094 0.00004 0.00000 0.00363 0.00363 0.24456 D18 2.26348 -0.00002 0.00000 0.00043 0.00042 2.26390 D19 -1.96243 -0.00001 0.00000 0.00529 0.00529 -1.95713 D20 -1.94543 -0.00006 0.00000 0.00286 0.00284 -1.94259 D21 0.07712 -0.00011 0.00000 -0.00034 -0.00037 0.07675 D22 2.13439 -0.00010 0.00000 0.00453 0.00451 2.13890 D23 2.27433 0.00013 0.00000 0.01346 0.01348 2.28782 D24 -1.98631 0.00008 0.00000 0.01027 0.01028 -1.97603 D25 0.07097 0.00009 0.00000 0.01513 0.01515 0.08612 D26 0.35858 -0.00004 0.00000 0.06110 0.06108 0.41966 D27 -2.78740 0.00001 0.00000 0.06367 0.06365 -2.72375 D28 3.13859 -0.00004 0.00000 0.05888 0.05886 -3.08573 D29 -0.00739 0.00000 0.00000 0.06145 0.06143 0.05404 D30 -1.30503 0.00004 0.00000 0.06194 0.06198 -1.24305 D31 1.83217 0.00009 0.00000 0.06452 0.06455 1.89673 D32 -2.82511 -0.00008 0.00000 -0.01355 -0.01354 -2.83865 D33 0.37495 -0.00005 0.00000 -0.01303 -0.01302 0.36193 D34 -1.59252 -0.00002 0.00000 -0.00878 -0.00878 -1.60130 D35 1.60754 0.00002 0.00000 -0.00826 -0.00826 1.59928 D36 0.65723 0.00003 0.00000 -0.00262 -0.00262 0.65461 D37 -2.42590 0.00007 0.00000 -0.00210 -0.00211 -2.42801 D38 -3.08219 0.00007 0.00000 0.01634 0.01634 -3.06585 D39 0.05543 0.00011 0.00000 0.01865 0.01865 0.07408 D40 -3.02913 -0.00004 0.00000 0.01110 0.01110 -3.01804 D41 0.16748 0.00000 0.00000 0.01162 0.01162 0.17911 D42 -0.48595 -0.00013 0.00000 -0.41509 -0.41494 -0.90089 D43 1.63348 -0.00002 0.00000 -0.40632 -0.40624 1.22724 D44 -2.58423 -0.00010 0.00000 -0.40391 -0.40413 -2.98836 D45 -2.76228 -0.00001 0.00000 0.11092 0.11090 -2.65138 D46 -0.66805 -0.00001 0.00000 0.11391 0.11392 -0.55413 D47 1.45799 -0.00004 0.00000 0.11044 0.11045 1.56844 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.582546 0.001800 NO RMS Displacement 0.116261 0.001200 NO Predicted change in Energy=-2.105435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147225 2.217143 0.715862 2 1 0 -1.788507 3.035445 0.992174 3 6 0 0.035598 1.782406 1.295359 4 1 0 0.339693 1.787948 2.328828 5 6 0 0.728356 1.178454 0.209022 6 1 0 1.016105 1.736426 -0.690046 7 6 0 -1.265926 1.417292 -0.456219 8 1 0 -1.572169 1.876839 -1.402423 9 6 0 1.527188 -0.055859 0.418039 10 6 0 -1.454746 -0.054261 -0.459678 11 8 0 1.425000 -0.904922 1.272874 12 8 0 -1.275671 -0.816260 -1.383851 13 8 0 2.482578 -0.121925 -0.570630 14 8 0 -1.952409 -0.469013 0.753253 15 6 0 3.313327 -1.314033 -0.602759 16 1 0 3.750558 -1.501282 0.383213 17 1 0 2.703697 -2.164053 -0.925922 18 1 0 4.070021 -1.049238 -1.348274 19 6 0 -2.044747 -1.905342 0.967757 20 1 0 -2.875756 -1.998809 1.673316 21 1 0 -2.243052 -2.434600 0.028923 22 1 0 -1.091937 -2.221942 1.410014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075736 0.000000 3 C 1.387041 2.233693 0.000000 4 H 2.235351 2.805731 1.077293 0.000000 5 C 2.203082 3.224337 1.422956 2.239670 0.000000 6 H 2.624437 3.518972 2.214801 3.094154 1.096565 7 C 1.423947 2.233686 2.212533 3.236029 2.115834 8 H 2.187125 2.668945 3.141952 4.193489 2.894289 9 C 3.522461 4.569424 2.524630 2.908760 1.485042 10 C 2.575993 3.430096 2.945273 3.793351 2.594741 11 O 4.083368 5.092339 3.025340 3.089414 2.440809 12 O 3.691453 4.554572 3.956091 4.814071 3.245343 13 O 4.505749 5.536562 3.618855 4.080003 2.318650 14 O 2.804488 3.516416 3.052039 3.581905 3.193249 15 C 5.839906 6.891334 4.892270 5.201825 3.681515 16 H 6.158378 7.185678 5.041384 5.122348 4.042898 17 H 6.059697 7.133987 5.256176 5.639168 4.045048 18 H 6.492269 7.515629 5.593172 5.957016 4.307494 19 C 4.226568 4.947488 4.246722 4.602006 4.216109 20 H 4.656049 5.195169 4.787110 5.010822 5.022826 21 H 4.828191 5.572778 4.957746 5.458026 4.681438 22 H 4.493371 5.319767 4.161645 4.355801 4.039622 6 7 8 9 10 6 H 0.000000 7 C 2.316072 0.000000 8 H 2.688189 1.095568 0.000000 9 C 2.168259 3.276582 4.081105 0.000000 10 C 3.060186 1.483622 2.152140 3.108428 0.000000 11 O 3.316168 3.952660 4.886556 1.209171 3.466742 12 O 3.499973 2.418543 2.709435 3.417753 1.211117 13 O 2.370290 4.053834 4.596511 1.376445 3.939469 14 O 3.969780 2.343550 3.208511 3.520037 1.375096 15 C 3.819706 5.333964 5.889754 2.411498 4.933764 16 H 4.371712 5.864114 6.552222 2.652137 5.468046 17 H 4.256446 5.366988 5.902447 2.763129 4.686283 18 H 4.185641 5.945744 6.356034 3.251562 5.683541 19 C 5.037817 3.697859 4.488426 4.059741 2.410844 20 H 5.889316 4.335460 5.116655 4.973599 3.217172 21 H 5.341955 4.003399 4.592095 4.474878 2.554637 22 H 4.952048 4.093547 4.994040 3.540586 2.885519 11 12 13 14 15 11 O 0.000000 12 O 3.789416 0.000000 13 O 2.264965 3.907412 0.000000 14 O 3.444839 2.268428 4.641363 0.000000 15 C 2.692796 4.681537 1.453375 5.502800 0.000000 16 H 2.560344 5.371662 2.102430 5.807439 1.094702 17 H 2.838165 4.226300 2.084565 5.231836 1.094813 18 H 3.726578 5.350885 1.996150 6.404900 1.094758 19 C 3.623959 2.703264 5.103321 1.455190 5.614724 20 H 4.455720 3.647597 6.104894 2.009816 6.629795 21 H 4.164365 2.356010 5.295235 2.114866 5.703336 22 H 2.843998 3.132952 4.594583 2.060220 4.927668 16 17 18 19 20 16 H 0.000000 17 H 1.802503 0.000000 18 H 1.817814 1.813294 0.000000 19 C 5.838709 5.118659 6.594490 0.000000 20 H 6.769042 6.157405 7.633840 1.094132 0.000000 21 H 6.076181 5.045320 6.608388 1.095832 1.815008 22 H 5.002343 4.457218 5.969021 1.097121 1.816899 21 22 21 H 0.000000 22 H 1.810443 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.655421 1.999622 -0.182641 2 1 0 2.462419 2.699643 -0.308870 3 6 0 0.482239 1.858098 -0.908932 4 1 0 0.297562 2.017618 -1.958222 5 6 0 -0.422884 1.302927 0.038349 6 1 0 -0.698151 1.821078 0.964742 7 6 0 1.497747 1.087619 0.899494 8 1 0 1.779583 1.389927 1.914111 9 6 0 -1.408108 0.271852 -0.375858 10 6 0 1.410833 -0.386544 0.756579 11 8 0 -1.372503 -0.498610 -1.307101 12 8 0 0.995934 -1.180937 1.571197 13 8 0 -2.460224 0.301997 0.511128 14 8 0 1.951386 -0.776733 -0.446102 15 6 0 -3.494849 -0.703836 0.337491 16 1 0 -3.850220 -0.711106 -0.697899 17 1 0 -3.090638 -1.682131 0.617079 18 1 0 -4.265703 -0.366798 1.037979 19 6 0 1.800193 -2.177709 -0.809401 20 1 0 2.670896 -2.365532 -1.444794 21 1 0 1.795265 -2.819455 0.078847 22 1 0 0.858691 -2.261158 -1.366433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2883485 0.7303353 0.6076218 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.6113667703 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.006135 0.000338 -0.006368 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150481563597 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9962 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 -0.000471114 -0.000020689 -0.000274584 2 1 -0.000078704 -0.000059555 -0.000084726 3 6 0.001151246 -0.000055888 0.000419617 4 1 0.000202437 -0.000227265 -0.000072095 5 6 -0.000216020 -0.000334221 -0.001342626 6 1 -0.001329573 0.000737525 0.000212435 7 6 0.000353404 -0.000010023 -0.000419866 8 1 0.000172354 0.000087583 -0.000146584 9 6 -0.000959835 0.000136461 0.002415574 10 6 0.000460680 0.000374837 0.000328525 11 8 0.000337115 -0.000384519 -0.000435742 12 8 0.000193237 0.000213596 0.000133593 13 8 -0.000048266 -0.000911596 -0.000360446 14 8 -0.000098558 -0.000118808 -0.000065381 15 6 0.000246892 0.000337001 -0.000291636 16 1 -0.000203059 0.000343868 0.000016469 17 1 -0.000268590 0.000213561 0.000053941 18 1 0.000560954 -0.000305057 -0.000084102 19 6 -0.000021950 -0.000023905 0.000043723 20 1 0.000038969 -0.000012244 0.000044723 21 1 -0.000039112 0.000039750 0.000032730 22 1 0.000017494 -0.000020413 -0.000123541 ------------------------------------------------------------------- Cartesian Forces: Max 0.002415574 RMS 0.000497810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001129627 RMS 0.000353389 Search for a saddle point. Step number 37 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 26 28 29 32 33 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07432 0.00028 0.00111 0.00129 0.00420 Eigenvalues --- 0.00887 0.01169 0.01350 0.01509 0.01590 Eigenvalues --- 0.01899 0.02566 0.03291 0.03703 0.03810 Eigenvalues --- 0.04208 0.04360 0.04976 0.05904 0.06007 Eigenvalues --- 0.06012 0.06035 0.06056 0.08122 0.08337 Eigenvalues --- 0.08688 0.11303 0.11388 0.13046 0.13512 Eigenvalues --- 0.13646 0.14281 0.14359 0.14843 0.14985 Eigenvalues --- 0.16994 0.18117 0.21723 0.21979 0.25496 Eigenvalues --- 0.25875 0.25925 0.26217 0.26298 0.26345 Eigenvalues --- 0.26802 0.27140 0.27702 0.27716 0.29254 Eigenvalues --- 0.35419 0.36563 0.37102 0.42666 0.44182 Eigenvalues --- 0.50555 0.50799 0.60915 0.91149 0.91679 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64611 0.28891 0.26156 0.23445 0.21552 A12 D34 D9 A8 A16 1 -0.13588 0.13438 0.13108 0.13015 -0.12875 RFO step: Lambda0=3.451918314D-06 Lambda=-2.04436916D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03683633 RMS(Int)= 0.00151632 Iteration 2 RMS(Cart)= 0.00158258 RMS(Int)= 0.00001039 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00001027 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03285 -0.00002 0.00000 -0.00030 -0.00030 2.03255 R2 2.62113 0.00089 0.00000 0.00218 0.00219 2.62331 R3 2.69087 0.00002 0.00000 0.00031 0.00032 2.69119 R4 2.03579 -0.00001 0.00000 -0.00029 -0.00029 2.03550 R5 2.68900 -0.00057 0.00000 0.00057 0.00058 2.68957 R6 2.07221 -0.00015 0.00000 -0.00121 -0.00121 2.07100 R7 3.99835 -0.00110 0.00000 -0.00789 -0.00790 3.99044 R8 2.80632 0.00048 0.00000 -0.00021 -0.00021 2.80611 R9 2.07032 0.00012 0.00000 0.00024 0.00024 2.07056 R10 2.80364 -0.00052 0.00000 -0.00105 -0.00105 2.80259 R11 2.28500 -0.00007 0.00000 -0.00037 -0.00037 2.28463 R12 2.60110 0.00069 0.00000 0.00259 0.00259 2.60370 R13 2.28868 -0.00021 0.00000 -0.00020 -0.00020 2.28848 R14 2.59855 0.00002 0.00000 0.00076 0.00076 2.59931 R15 2.74648 -0.00028 0.00000 -0.00092 -0.00092 2.74556 R16 2.74991 0.00002 0.00000 -0.00001 -0.00001 2.74990 R17 2.06869 -0.00013 0.00000 0.00060 0.00060 2.06929 R18 2.06890 -0.00003 0.00000 0.00017 0.00017 2.06907 R19 2.06879 0.00037 0.00000 0.00051 0.00051 2.06930 R20 2.06761 0.00000 0.00000 0.00036 0.00036 2.06797 R21 2.07082 -0.00004 0.00000 -0.00085 -0.00085 2.06997 R22 2.07326 -0.00003 0.00000 -0.00060 -0.00060 2.07266 A1 2.26460 0.00022 0.00000 0.00124 0.00124 2.26584 A2 2.20064 -0.00008 0.00000 -0.00109 -0.00108 2.19956 A3 1.81206 -0.00016 0.00000 -0.00044 -0.00045 1.81161 A4 2.26517 0.00056 0.00000 0.00384 0.00384 2.26901 A5 1.80209 -0.00047 0.00000 -0.00197 -0.00198 1.80011 A6 2.21072 -0.00010 0.00000 -0.00236 -0.00235 2.20837 A7 2.13853 -0.00045 0.00000 -0.00590 -0.00591 2.13262 A8 1.30077 0.00062 0.00000 0.00290 0.00291 1.30368 A9 2.10274 -0.00066 0.00000 -0.00881 -0.00880 2.09394 A10 1.50286 -0.00091 0.00000 -0.01536 -0.01539 1.48747 A11 1.97923 0.00113 0.00000 0.01560 0.01560 1.99483 A12 2.27194 -0.00006 0.00000 0.00687 0.00689 2.27883 A13 1.29329 0.00013 0.00000 0.00200 0.00199 1.29528 A14 2.09276 0.00006 0.00000 0.00070 0.00071 2.09347 A15 2.17690 -0.00021 0.00000 -0.00019 -0.00020 2.17671 A16 2.19243 0.00003 0.00000 -0.00173 -0.00173 2.19071 A17 1.57952 -0.00050 0.00000 -0.00713 -0.00713 1.57239 A18 1.95893 0.00025 0.00000 0.00193 0.00191 1.96084 A19 2.26227 0.00081 0.00000 0.00548 0.00548 2.26775 A20 1.88827 -0.00019 0.00000 -0.00288 -0.00289 1.88538 A21 2.13264 -0.00062 0.00000 -0.00260 -0.00261 2.13004 A22 2.22309 -0.00037 0.00000 -0.00046 -0.00046 2.22263 A23 1.92108 0.00041 0.00000 0.00200 0.00200 1.92308 A24 2.13747 -0.00004 0.00000 -0.00148 -0.00148 2.13599 A25 2.03980 -0.00009 0.00000 0.00141 0.00141 2.04120 A26 2.03834 -0.00011 0.00000 -0.00303 -0.00303 2.03531 A27 1.92697 -0.00070 0.00000 -0.00131 -0.00132 1.92565 A28 1.90189 -0.00054 0.00000 -0.00869 -0.00869 1.89320 A29 1.78416 0.00103 0.00000 0.00962 0.00963 1.79379 A30 1.93420 0.00024 0.00000 0.00187 0.00186 1.93606 A31 1.95914 -0.00011 0.00000 -0.00283 -0.00283 1.95630 A32 1.95160 0.00009 0.00000 0.00143 0.00145 1.95305 A33 1.80038 0.00005 0.00000 -0.00439 -0.00439 1.79598 A34 1.94111 -0.00005 0.00000 -0.00476 -0.00476 1.93635 A35 1.86413 0.00001 0.00000 0.00907 0.00908 1.87321 A36 1.95386 0.00001 0.00000 0.00192 0.00191 1.95577 A37 1.95520 0.00003 0.00000 -0.00118 -0.00118 1.95403 A38 1.94243 -0.00003 0.00000 -0.00067 -0.00067 1.94176 D1 0.58901 -0.00005 0.00000 0.00123 0.00125 0.59027 D2 -2.65818 -0.00024 0.00000 -0.00390 -0.00390 -2.66208 D3 -2.66535 -0.00019 0.00000 -0.00163 -0.00161 -2.66697 D4 0.37064 -0.00038 0.00000 -0.00677 -0.00677 0.36387 D5 2.78521 0.00010 0.00000 0.00137 0.00139 2.78660 D6 0.65026 0.00000 0.00000 0.00235 0.00236 0.65261 D7 -2.11468 -0.00036 0.00000 -0.00621 -0.00620 -2.12088 D8 -0.24911 0.00022 0.00000 0.00391 0.00391 -0.24520 D9 -2.38407 0.00011 0.00000 0.00488 0.00488 -2.37918 D10 1.13418 -0.00025 0.00000 -0.00368 -0.00368 1.13051 D11 1.05956 -0.00028 0.00000 -0.01063 -0.01063 1.04893 D12 -0.24814 0.00021 0.00000 0.00406 0.00406 -0.24408 D13 -2.47976 0.00002 0.00000 -0.00454 -0.00453 -2.48429 D14 -2.18319 -0.00041 0.00000 -0.01504 -0.01503 -2.19822 D15 2.79230 0.00008 0.00000 -0.00035 -0.00034 2.79195 D16 0.56068 -0.00010 0.00000 -0.00895 -0.00894 0.55174 D17 0.24456 -0.00011 0.00000 -0.00385 -0.00385 0.24071 D18 2.26390 0.00005 0.00000 -0.00172 -0.00173 2.26217 D19 -1.95713 -0.00003 0.00000 -0.00573 -0.00573 -1.96286 D20 -1.94259 0.00020 0.00000 -0.00265 -0.00267 -1.94525 D21 0.07675 0.00035 0.00000 -0.00052 -0.00054 0.07621 D22 2.13890 0.00027 0.00000 -0.00453 -0.00454 2.13436 D23 2.28782 -0.00048 0.00000 -0.01226 -0.01225 2.27557 D24 -1.97603 -0.00033 0.00000 -0.01013 -0.01012 -1.98615 D25 0.08612 -0.00041 0.00000 -0.01414 -0.01412 0.07200 D26 0.41966 0.00012 0.00000 -0.02591 -0.02592 0.39374 D27 -2.72375 -0.00003 0.00000 -0.02969 -0.02971 -2.75346 D28 -3.08573 0.00011 0.00000 -0.02439 -0.02441 -3.11014 D29 0.05404 -0.00005 0.00000 -0.02817 -0.02819 0.02585 D30 -1.24305 -0.00015 0.00000 -0.02682 -0.02679 -1.26984 D31 1.89673 -0.00031 0.00000 -0.03061 -0.03058 1.86615 D32 -2.83865 0.00023 0.00000 0.01309 0.01309 -2.82555 D33 0.36193 0.00014 0.00000 0.01212 0.01213 0.37405 D34 -1.60130 0.00007 0.00000 0.01040 0.01039 -1.59091 D35 1.59928 -0.00002 0.00000 0.00943 0.00942 1.60870 D36 0.65461 -0.00008 0.00000 0.00529 0.00529 0.65990 D37 -2.42801 -0.00017 0.00000 0.00432 0.00432 -2.42369 D38 -3.06585 -0.00022 0.00000 -0.01683 -0.01684 -3.08270 D39 0.07408 -0.00036 0.00000 -0.02026 -0.02026 0.05383 D40 -3.01804 -0.00009 0.00000 -0.01059 -0.01059 -3.02862 D41 0.17911 -0.00016 0.00000 -0.01153 -0.01153 0.16758 D42 -0.90089 0.00024 0.00000 0.07126 0.07125 -0.82964 D43 1.22724 -0.00026 0.00000 0.06708 0.06711 1.29435 D44 -2.98836 0.00012 0.00000 0.06985 0.06984 -2.91852 D45 -2.65138 -0.00013 0.00000 -0.09968 -0.09970 -2.75108 D46 -0.55413 -0.00013 0.00000 -0.10234 -0.10233 -0.65646 D47 1.56844 -0.00019 0.00000 -0.10017 -0.10017 1.46827 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.205592 0.001800 NO RMS Displacement 0.036904 0.001200 NO Predicted change in Energy=-1.059405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150000 2.219606 0.716239 2 1 0 -1.794334 3.035663 0.991478 3 6 0 0.037036 1.790256 1.293903 4 1 0 0.347121 1.796583 2.325426 5 6 0 0.724781 1.182272 0.206230 6 1 0 0.994981 1.739151 -0.698164 7 6 0 -1.266369 1.419077 -0.455820 8 1 0 -1.572016 1.877268 -1.403019 9 6 0 1.528358 -0.046180 0.430242 10 6 0 -1.443009 -0.053428 -0.458811 11 8 0 1.451923 -0.874192 1.307840 12 8 0 -1.248917 -0.814763 -1.380359 13 8 0 2.455843 -0.139828 -0.584344 14 8 0 -1.947545 -0.473370 0.749943 15 6 0 3.302018 -1.320814 -0.596081 16 1 0 3.713552 -1.503937 0.402006 17 1 0 2.703696 -2.172927 -0.934801 18 1 0 4.079617 -1.054389 -1.319570 19 6 0 -2.039963 -1.911257 0.953658 20 1 0 -2.803744 -1.999124 1.732414 21 1 0 -2.334693 -2.419564 0.029202 22 1 0 -1.058360 -2.255692 1.301220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075580 0.000000 3 C 1.388198 2.235267 0.000000 4 H 2.238259 2.810795 1.077140 0.000000 5 C 2.202493 3.224533 1.423260 2.238525 0.000000 6 H 2.613870 3.509432 2.211019 3.092752 1.095925 7 C 1.424117 2.233108 2.213182 3.237467 2.111651 8 H 2.187817 2.669255 3.141657 4.194150 2.889287 9 C 3.519827 4.566511 2.518422 2.895310 1.484928 10 C 2.575515 3.430635 2.943079 3.791976 2.582354 11 O 4.085533 5.091683 3.016849 3.064164 2.443629 12 O 3.689566 4.555093 3.948605 4.806173 3.225043 13 O 4.501172 5.534525 3.619898 4.082052 2.317225 14 O 2.808795 3.520671 3.059159 3.591702 3.190314 15 C 5.837569 6.889995 4.889877 5.194687 3.681208 16 H 6.133324 7.161862 5.016370 5.091742 4.023283 17 H 6.072170 7.146484 5.271149 5.651507 4.058992 18 H 6.497111 7.521488 5.591485 5.945213 4.311107 19 C 4.232308 4.953159 4.258039 4.618225 4.215731 20 H 4.643830 5.188157 4.756230 4.968602 4.990091 21 H 4.837087 5.565740 4.994712 5.499151 4.729159 22 H 4.514298 5.351265 4.191616 4.409683 4.024698 6 7 8 9 10 6 H 0.000000 7 C 2.296712 0.000000 8 H 2.665590 1.095693 0.000000 9 C 2.178348 3.277588 4.083236 0.000000 10 C 3.035528 1.483065 2.153081 3.101530 0.000000 11 O 3.326020 3.969722 4.905455 1.208976 3.489318 12 O 3.467412 2.417668 2.711446 3.403270 1.211013 13 O 2.382779 4.037520 4.578488 1.377818 3.901829 14 O 3.956099 2.345042 3.209636 3.516617 1.375498 15 C 3.833565 5.328868 5.885157 2.413275 4.913287 16 H 4.372485 5.837765 6.529004 2.626962 5.425413 17 H 4.275518 5.375252 5.908047 2.787079 4.681240 18 H 4.207730 5.953459 6.367302 3.253806 5.678224 19 C 5.026419 3.698135 4.486182 4.060221 2.408932 20 H 5.857706 4.340045 5.135612 4.927144 3.230913 21 H 5.376867 4.013941 4.593005 4.551586 2.575238 22 H 4.916556 4.078527 4.965693 3.511646 2.845282 11 12 13 14 15 11 O 0.000000 12 O 3.811099 0.000000 13 O 2.264399 3.848950 0.000000 14 O 3.468182 2.267778 4.613176 0.000000 15 C 2.692069 4.645663 1.452886 5.485239 0.000000 16 H 2.516363 5.317695 2.101312 5.764646 1.095021 17 H 2.878035 4.203127 2.077918 5.230764 1.094904 18 H 3.720287 5.334265 2.003403 6.398996 1.095025 19 C 3.659811 2.697349 5.071064 1.455184 5.593485 20 H 4.422266 3.675534 6.040497 2.006552 6.569804 21 H 4.285037 2.396071 5.340680 2.111166 5.776740 22 H 2.865329 3.050156 4.514627 2.066695 4.846302 16 17 18 19 20 16 H 0.000000 17 H 1.803997 0.000000 18 H 1.816569 1.814479 0.000000 19 C 5.794236 5.112441 6.584152 0.000000 20 H 6.670108 6.121776 7.588662 1.094323 0.000000 21 H 6.128509 5.135708 6.695241 1.095381 1.815960 22 H 4.913743 4.377180 5.891560 1.096804 1.816073 21 22 21 H 0.000000 22 H 1.809394 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.669886 1.992121 -0.175225 2 1 0 2.482393 2.685921 -0.299108 3 6 0 0.490750 1.865901 -0.896889 4 1 0 0.298073 2.033375 -1.943340 5 6 0 -0.410486 1.305330 0.051375 6 1 0 -0.664309 1.815066 0.987748 7 6 0 1.508318 1.075267 0.902451 8 1 0 1.793469 1.369783 1.918568 9 6 0 -1.403817 0.289281 -0.379843 10 6 0 1.401777 -0.396169 0.750771 11 8 0 -1.393296 -0.448785 -1.337324 12 8 0 0.970974 -1.188726 1.558741 13 8 0 -2.434048 0.285131 0.535028 14 8 0 1.942398 -0.789765 -0.451230 15 6 0 -3.484859 -0.698864 0.338999 16 1 0 -3.815957 -0.699121 -0.704766 17 1 0 -3.097754 -1.681801 0.626748 18 1 0 -4.269906 -0.353717 1.019922 19 6 0 1.781999 -2.190715 -0.810635 20 1 0 2.593179 -2.353655 -1.526861 21 1 0 1.875984 -2.834310 0.070734 22 1 0 0.795206 -2.297292 -1.277390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2843928 0.7335603 0.6102423 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7918662526 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003567 -0.000863 0.002828 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150579709611 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9962 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 0.000325522 -0.000132786 -0.000006994 2 1 -0.000008553 -0.000022407 0.000039669 3 6 -0.000206197 -0.000097486 -0.000220183 4 1 -0.000010559 0.000055461 0.000008839 5 6 -0.000264126 0.000167691 0.000242816 6 1 0.000221518 -0.000047546 -0.000017629 7 6 0.000032142 -0.000006190 0.000061373 8 1 0.000001795 -0.000001172 -0.000020924 9 6 0.000012458 -0.000117233 -0.000222017 10 6 0.000004273 0.000008865 0.000119848 11 8 0.000056778 0.000106646 -0.000011927 12 8 -0.000002379 -0.000000267 -0.000023358 13 8 0.000090673 0.000167212 -0.000062663 14 8 -0.000132934 -0.000019787 -0.000008124 15 6 -0.000120952 -0.000092494 0.000166143 16 1 -0.000015081 -0.000035687 -0.000025357 17 1 0.000073882 -0.000037193 -0.000017108 18 1 -0.000124159 0.000088993 0.000014374 19 6 0.000071848 -0.000002637 -0.000037672 20 1 0.000024976 0.000037375 0.000016956 21 1 -0.000025681 -0.000016618 -0.000001106 22 1 -0.000005246 -0.000002740 0.000005045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325522 RMS 0.000102100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285084 RMS 0.000065348 Search for a saddle point. Step number 38 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 26 28 29 31 32 33 34 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07431 0.00009 0.00080 0.00126 0.00428 Eigenvalues --- 0.00887 0.01180 0.01352 0.01531 0.01597 Eigenvalues --- 0.01898 0.02564 0.03293 0.03704 0.03811 Eigenvalues --- 0.04203 0.04360 0.05007 0.05948 0.06007 Eigenvalues --- 0.06016 0.06037 0.06057 0.08130 0.08334 Eigenvalues --- 0.08696 0.11308 0.11390 0.13056 0.13515 Eigenvalues --- 0.13656 0.14285 0.14365 0.14844 0.15038 Eigenvalues --- 0.16994 0.18116 0.21734 0.21991 0.25509 Eigenvalues --- 0.25875 0.25936 0.26217 0.26298 0.26346 Eigenvalues --- 0.26803 0.27141 0.27703 0.27716 0.29264 Eigenvalues --- 0.35424 0.36567 0.37105 0.42673 0.44187 Eigenvalues --- 0.50558 0.50807 0.60957 0.91150 0.91681 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64650 0.28891 0.26084 0.23446 0.21494 A12 D34 D9 A8 A16 1 -0.13497 0.13458 0.13130 0.13009 -0.12840 RFO step: Lambda0=5.419817809D-08 Lambda=-3.27173291D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06644757 RMS(Int)= 0.00676879 Iteration 2 RMS(Cart)= 0.01062937 RMS(Int)= 0.00014349 Iteration 3 RMS(Cart)= 0.00017882 RMS(Int)= 0.00000952 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03255 0.00000 0.00000 0.00044 0.00044 2.03299 R2 2.62331 -0.00029 0.00000 -0.00124 -0.00124 2.62207 R3 2.69119 -0.00010 0.00000 -0.00161 -0.00161 2.68959 R4 2.03550 0.00001 0.00000 0.00069 0.00069 2.03619 R5 2.68957 -0.00014 0.00000 -0.00302 -0.00301 2.68656 R6 2.07100 0.00005 0.00000 0.00125 0.00125 2.07225 R7 3.99044 -0.00006 0.00000 0.00612 0.00611 3.99655 R8 2.80611 -0.00010 0.00000 -0.00061 -0.00061 2.80550 R9 2.07056 0.00002 0.00000 -0.00002 -0.00002 2.07054 R10 2.80259 0.00000 0.00000 0.00030 0.00030 2.80289 R11 2.28463 -0.00009 0.00000 0.00033 0.00033 2.28497 R12 2.60370 -0.00013 0.00000 -0.00175 -0.00175 2.60195 R13 2.28848 0.00002 0.00000 -0.00032 -0.00032 2.28817 R14 2.59931 0.00000 0.00000 0.00093 0.00093 2.60025 R15 2.74556 -0.00005 0.00000 0.00053 0.00053 2.74609 R16 2.74990 -0.00002 0.00000 -0.00062 -0.00062 2.74928 R17 2.06929 -0.00002 0.00000 0.00116 0.00116 2.07045 R18 2.06907 -0.00001 0.00000 0.00005 0.00005 2.06912 R19 2.06930 -0.00008 0.00000 -0.00083 -0.00083 2.06846 R20 2.06797 -0.00001 0.00000 0.00073 0.00073 2.06870 R21 2.06997 0.00002 0.00000 -0.00070 -0.00070 2.06927 R22 2.07266 0.00000 0.00000 -0.00098 -0.00098 2.07168 A1 2.26584 -0.00005 0.00000 -0.00133 -0.00133 2.26451 A2 2.19956 0.00000 0.00000 0.00114 0.00114 2.20070 A3 1.81161 0.00005 0.00000 0.00083 0.00082 1.81242 A4 2.26901 -0.00006 0.00000 -0.00177 -0.00178 2.26723 A5 1.80011 0.00005 0.00000 0.00059 0.00058 1.80069 A6 2.20837 0.00002 0.00000 0.00174 0.00174 2.21011 A7 2.13262 0.00008 0.00000 0.00434 0.00434 2.13696 A8 1.30368 -0.00005 0.00000 -0.00182 -0.00183 1.30185 A9 2.09394 0.00005 0.00000 0.00393 0.00393 2.09787 A10 1.48747 0.00013 0.00000 0.00715 0.00714 1.49461 A11 1.99483 -0.00013 0.00000 -0.00878 -0.00878 1.98605 A12 2.27883 -0.00002 0.00000 -0.00151 -0.00150 2.27733 A13 1.29528 -0.00007 0.00000 -0.00263 -0.00264 1.29264 A14 2.09347 0.00003 0.00000 0.00190 0.00190 2.09537 A15 2.17671 -0.00004 0.00000 -0.00279 -0.00279 2.17392 A16 2.19071 0.00000 0.00000 0.00068 0.00069 2.19140 A17 1.57239 0.00005 0.00000 0.00264 0.00264 1.57503 A18 1.96084 0.00000 0.00000 0.00024 0.00024 1.96108 A19 2.26775 -0.00003 0.00000 -0.00285 -0.00285 2.26491 A20 1.88538 0.00004 0.00000 0.00062 0.00062 1.88600 A21 2.13004 -0.00001 0.00000 0.00224 0.00224 2.13228 A22 2.22263 -0.00002 0.00000 0.00182 0.00182 2.22445 A23 1.92308 0.00002 0.00000 -0.00060 -0.00060 1.92248 A24 2.13599 0.00001 0.00000 -0.00138 -0.00138 2.13461 A25 2.04120 -0.00026 0.00000 0.00357 0.00357 2.04478 A26 2.03531 0.00001 0.00000 -0.00193 -0.00193 2.03338 A27 1.92565 0.00007 0.00000 0.01052 0.01051 1.93616 A28 1.89320 0.00015 0.00000 -0.01459 -0.01458 1.87862 A29 1.79379 -0.00025 0.00000 0.00540 0.00538 1.79916 A30 1.93606 -0.00003 0.00000 0.00132 0.00134 1.93740 A31 1.95630 0.00006 0.00000 -0.00153 -0.00157 1.95473 A32 1.95305 -0.00001 0.00000 -0.00112 -0.00112 1.95193 A33 1.79598 -0.00007 0.00000 -0.00591 -0.00591 1.79007 A34 1.93635 0.00004 0.00000 -0.00406 -0.00407 1.93228 A35 1.87321 0.00001 0.00000 0.01013 0.01013 1.88334 A36 1.95577 0.00001 0.00000 0.00201 0.00199 1.95776 A37 1.95403 -0.00001 0.00000 -0.00256 -0.00255 1.95148 A38 1.94176 0.00001 0.00000 0.00027 0.00027 1.94203 D1 0.59027 -0.00001 0.00000 -0.00352 -0.00350 0.58677 D2 -2.66208 0.00002 0.00000 0.00205 0.00207 -2.66001 D3 -2.66697 0.00003 0.00000 0.00260 0.00261 -2.66435 D4 0.36387 0.00006 0.00000 0.00817 0.00818 0.37205 D5 2.78660 0.00000 0.00000 0.00074 0.00075 2.78735 D6 0.65261 0.00004 0.00000 0.00121 0.00122 0.65384 D7 -2.12088 0.00004 0.00000 0.00332 0.00333 -2.11755 D8 -0.24520 -0.00003 0.00000 -0.00486 -0.00485 -0.25005 D9 -2.37918 0.00000 0.00000 -0.00438 -0.00438 -2.38356 D10 1.13051 0.00000 0.00000 -0.00228 -0.00228 1.12823 D11 1.04893 0.00006 0.00000 0.00084 0.00083 1.04976 D12 -0.24408 -0.00003 0.00000 -0.00489 -0.00488 -0.24896 D13 -2.48429 0.00001 0.00000 -0.00261 -0.00261 -2.48690 D14 -2.19822 0.00008 0.00000 0.00585 0.00586 -2.19236 D15 2.79195 -0.00001 0.00000 0.00013 0.00014 2.79210 D16 0.55174 0.00003 0.00000 0.00241 0.00242 0.55416 D17 0.24071 0.00002 0.00000 0.00500 0.00500 0.24571 D18 2.26217 0.00001 0.00000 0.00563 0.00563 2.26780 D19 -1.96286 0.00006 0.00000 0.00833 0.00833 -1.95453 D20 -1.94525 -0.00003 0.00000 0.00259 0.00259 -1.94266 D21 0.07621 -0.00004 0.00000 0.00322 0.00322 0.07943 D22 2.13436 0.00001 0.00000 0.00593 0.00593 2.14029 D23 2.27557 0.00004 0.00000 0.00851 0.00851 2.28408 D24 -1.98615 0.00003 0.00000 0.00914 0.00914 -1.97701 D25 0.07200 0.00008 0.00000 0.01184 0.01185 0.08385 D26 0.39374 -0.00004 0.00000 -0.04612 -0.04612 0.34761 D27 -2.75346 0.00000 0.00000 -0.04179 -0.04180 -2.79526 D28 -3.11014 -0.00005 0.00000 -0.04675 -0.04674 3.12630 D29 0.02585 0.00000 0.00000 -0.04242 -0.04242 -0.01657 D30 -1.26984 0.00000 0.00000 -0.04603 -0.04603 -1.31586 D31 1.86615 0.00004 0.00000 -0.04170 -0.04170 1.82445 D32 -2.82555 0.00002 0.00000 0.01043 0.01044 -2.81511 D33 0.37405 0.00002 0.00000 0.01347 0.01348 0.38753 D34 -1.59091 -0.00002 0.00000 0.00977 0.00976 -1.58114 D35 1.60870 -0.00001 0.00000 0.01281 0.01280 1.62150 D36 0.65990 0.00002 0.00000 0.01203 0.01203 0.67192 D37 -2.42369 0.00002 0.00000 0.01507 0.01507 -2.40862 D38 -3.08270 0.00003 0.00000 0.00849 0.00848 -3.07421 D39 0.05383 0.00007 0.00000 0.01238 0.01239 0.06622 D40 -3.02862 0.00003 0.00000 -0.00491 -0.00490 -3.03353 D41 0.16758 0.00004 0.00000 -0.00217 -0.00217 0.16540 D42 -0.82964 -0.00002 0.00000 0.22830 0.22835 -0.60129 D43 1.29435 0.00008 0.00000 0.22710 0.22709 1.52143 D44 -2.91852 0.00001 0.00000 0.22212 0.22209 -2.69643 D45 -2.75108 -0.00004 0.00000 -0.10567 -0.10568 -2.85677 D46 -0.65646 -0.00005 0.00000 -0.10867 -0.10866 -0.76512 D47 1.46827 0.00000 0.00000 -0.10428 -0.10428 1.36399 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.387131 0.001800 NO RMS Displacement 0.074156 0.001200 NO Predicted change in Energy=-1.962229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154765 2.216041 0.700496 2 1 0 -1.806038 3.029381 0.968256 3 6 0 0.029193 1.796512 1.289996 4 1 0 0.329472 1.811776 2.324704 5 6 0 0.731624 1.192287 0.211738 6 1 0 1.009704 1.746070 -0.692972 7 6 0 -1.260653 1.405971 -0.464949 8 1 0 -1.565453 1.852644 -1.417895 9 6 0 1.545949 -0.027653 0.441251 10 6 0 -1.429481 -0.067565 -0.452826 11 8 0 1.497265 -0.831823 1.342912 12 8 0 -1.217907 -0.840423 -1.360610 13 8 0 2.445138 -0.141887 -0.595205 14 8 0 -1.954109 -0.474658 0.752327 15 6 0 3.290039 -1.324055 -0.613038 16 1 0 3.547736 -1.636437 0.405012 17 1 0 2.744397 -2.113877 -1.139662 18 1 0 4.168826 -0.992110 -1.174874 19 6 0 -2.047712 -1.910411 0.967875 20 1 0 -2.742304 -1.979822 1.811150 21 1 0 -2.432011 -2.412036 0.073594 22 1 0 -1.048935 -2.277512 1.231552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075812 0.000000 3 C 1.387542 2.234178 0.000000 4 H 2.237061 2.807653 1.077507 0.000000 5 C 2.201232 3.222881 1.421668 2.238330 0.000000 6 H 2.616783 3.512117 2.212715 3.094092 1.096587 7 C 1.423267 2.233155 2.212704 3.236563 2.114884 8 H 2.188219 2.671386 3.143043 4.195171 2.892808 9 C 3.520686 4.567166 2.519622 2.900123 1.484606 10 C 2.573029 3.428168 2.939378 3.786887 2.588290 11 O 4.090897 5.095201 3.011010 3.052257 2.441881 12 O 3.687020 4.554656 3.941371 4.796883 3.225657 13 O 4.494216 5.529362 3.626040 4.101062 2.316745 14 O 2.807401 3.513807 3.062808 3.593730 3.206884 15 C 5.832147 6.886428 4.898223 5.218115 3.682081 16 H 6.086249 7.123903 4.994846 5.092408 3.996189 17 H 6.110470 7.183514 5.344784 5.765800 4.099788 18 H 6.492294 7.514279 5.566737 5.903344 4.302167 19 C 4.230420 4.945700 4.261289 4.620246 4.233579 20 H 4.621591 5.165189 4.713120 4.906706 4.968760 21 H 4.841845 5.549890 5.024842 5.525747 4.797793 22 H 4.526062 5.367088 4.214671 4.451658 4.031119 6 7 8 9 10 6 H 0.000000 7 C 2.306986 0.000000 8 H 2.677369 1.095685 0.000000 9 C 2.172583 3.279252 4.083229 0.000000 10 C 3.049027 1.483225 2.153381 3.107113 0.000000 11 O 3.320855 3.985247 4.920230 1.209153 3.517756 12 O 3.478209 2.418743 2.716005 3.397970 1.210845 13 O 2.373692 4.018174 4.554099 1.376892 3.877947 14 O 3.975514 2.345081 3.205816 3.542173 1.375992 15 C 3.825178 5.308838 5.857902 2.415374 4.886543 16 H 4.369043 5.756187 6.453013 2.568395 5.288661 17 H 4.255337 5.374476 5.863917 2.878870 4.698979 18 H 4.208315 5.977795 6.405751 3.228238 5.719894 19 C 5.047382 3.697409 4.481636 4.091028 2.407630 20 H 5.850681 4.340450 5.147767 4.906802 3.241268 21 H 5.451869 4.029799 4.600322 4.652377 2.603600 22 H 4.912332 4.060909 4.934020 3.524182 2.804605 11 12 13 14 15 11 O 0.000000 12 O 3.831614 0.000000 13 O 2.265121 3.806797 0.000000 14 O 3.519707 2.267219 4.613020 0.000000 15 C 2.698531 4.595034 1.453167 5.485142 0.000000 16 H 2.394054 5.144163 2.109463 5.633885 1.095635 17 H 3.059767 4.167777 2.067543 5.323779 1.094932 18 H 3.674531 5.392069 2.007485 6.439891 1.094584 19 C 3.724362 2.693565 5.075096 1.454857 5.597739 20 H 4.417137 3.698930 6.006506 2.001968 6.534209 21 H 4.421250 2.449685 5.421019 2.107725 5.864897 22 H 2.930111 2.968683 4.484025 2.073470 4.810227 16 17 18 19 20 16 H 0.000000 17 H 1.805358 0.000000 18 H 1.815750 1.813450 0.000000 19 C 5.630357 5.239028 6.639277 0.000000 20 H 6.454436 6.231305 7.593131 1.094710 0.000000 21 H 6.038937 5.325043 6.866288 1.095012 1.817194 22 H 4.714184 4.476472 5.887969 1.096287 1.814402 21 22 21 H 0.000000 22 H 1.808829 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.668017 1.991883 -0.145869 2 1 0 2.483165 2.684999 -0.257651 3 6 0 0.498071 1.872020 -0.882165 4 1 0 0.319785 2.048169 -1.930118 5 6 0 -0.416427 1.312506 0.051526 6 1 0 -0.684144 1.817345 0.987458 7 6 0 1.495745 1.065156 0.920521 8 1 0 1.772450 1.346973 1.942548 9 6 0 -1.411853 0.303803 -0.390855 10 6 0 1.390409 -0.404382 0.749297 11 8 0 -1.414702 -0.400896 -1.373425 12 8 0 0.942826 -1.207294 1.537426 13 8 0 -2.423718 0.264935 0.542124 14 8 0 1.958595 -0.784381 -0.444906 15 6 0 -3.468880 -0.725488 0.346187 16 1 0 -3.667762 -0.879000 -0.720254 17 1 0 -3.138548 -1.654870 0.821588 18 1 0 -4.327103 -0.285883 0.864179 19 6 0 1.808803 -2.182192 -0.819468 20 1 0 2.566004 -2.301765 -1.600967 21 1 0 1.994760 -2.835367 0.039504 22 1 0 0.794076 -2.319358 -1.211077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2808589 0.7330628 0.6104183 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.6383760002 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004565 0.001591 -0.001143 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150546856050 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9962 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 -0.001042485 0.000251589 -0.000006026 2 1 0.000051750 0.000047732 -0.000162276 3 6 0.000761957 0.000403415 0.000810710 4 1 0.000043449 -0.000213157 -0.000053220 5 6 0.000784173 -0.000504925 -0.000847176 6 1 -0.000821012 0.000204919 0.000063385 7 6 -0.000034812 0.000106545 -0.000286440 8 1 0.000003653 -0.000000944 0.000044626 9 6 -0.000273126 -0.000011633 0.000745457 10 6 0.000063538 -0.000033995 -0.000249827 11 8 0.000008219 -0.000264010 0.000022677 12 8 0.000018118 0.000009876 0.000063699 13 8 0.000201446 -0.000166583 -0.000178766 14 8 0.000316631 0.000102202 -0.000009772 15 6 0.000014050 0.000044847 -0.000114701 16 1 0.000072456 -0.000030294 0.000112300 17 1 -0.000130075 0.000091566 0.000047973 18 1 0.000097566 0.000015597 -0.000051311 19 6 -0.000202186 -0.000011708 0.000106798 20 1 -0.000062425 -0.000101117 -0.000043583 21 1 0.000068050 0.000055682 0.000009691 22 1 0.000061065 0.000004396 -0.000024219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042485 RMS 0.000305878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000951235 RMS 0.000174912 Search for a saddle point. Step number 39 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 29 30 31 32 33 34 35 36 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07430 0.00030 0.00086 0.00120 0.00445 Eigenvalues --- 0.00888 0.01216 0.01347 0.01515 0.01547 Eigenvalues --- 0.01896 0.02565 0.03294 0.03708 0.03811 Eigenvalues --- 0.04204 0.04366 0.05064 0.06001 0.06006 Eigenvalues --- 0.06036 0.06047 0.06084 0.08190 0.08350 Eigenvalues --- 0.08745 0.11306 0.11390 0.13060 0.13518 Eigenvalues --- 0.13657 0.14286 0.14365 0.14845 0.15049 Eigenvalues --- 0.16996 0.18119 0.21737 0.21993 0.25520 Eigenvalues --- 0.25876 0.25938 0.26217 0.26300 0.26345 Eigenvalues --- 0.26803 0.27143 0.27703 0.27717 0.29259 Eigenvalues --- 0.35423 0.36566 0.37104 0.42678 0.44188 Eigenvalues --- 0.50562 0.50808 0.60982 0.91154 0.91686 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64559 0.28897 0.26147 0.23458 0.21578 A12 D34 D9 A8 A16 1 -0.13557 0.13461 0.13104 0.13002 -0.12895 RFO step: Lambda0=1.272081248D-07 Lambda=-7.10482232D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04845594 RMS(Int)= 0.00271804 Iteration 2 RMS(Cart)= 0.00282513 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000491 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03299 -0.00004 0.00000 -0.00037 -0.00037 2.03262 R2 2.62207 0.00095 0.00000 0.00105 0.00105 2.62313 R3 2.68959 0.00026 0.00000 0.00118 0.00118 2.69077 R4 2.03619 -0.00004 0.00000 -0.00057 -0.00057 2.03562 R5 2.68656 0.00039 0.00000 0.00231 0.00232 2.68888 R6 2.07225 -0.00016 0.00000 -0.00100 -0.00100 2.07125 R7 3.99655 0.00002 0.00000 -0.00485 -0.00486 3.99170 R8 2.80550 0.00035 0.00000 0.00039 0.00039 2.80589 R9 2.07054 -0.00004 0.00000 -0.00001 -0.00001 2.07053 R10 2.80289 -0.00006 0.00000 -0.00020 -0.00020 2.80269 R11 2.28497 0.00019 0.00000 -0.00023 -0.00023 2.28474 R12 2.60195 0.00031 0.00000 0.00137 0.00137 2.60332 R13 2.28817 -0.00005 0.00000 0.00020 0.00020 2.28837 R14 2.60025 -0.00005 0.00000 -0.00063 -0.00063 2.59962 R15 2.74609 -0.00007 0.00000 -0.00037 -0.00037 2.74572 R16 2.74928 0.00007 0.00000 0.00047 0.00047 2.74975 R17 2.07045 0.00013 0.00000 -0.00073 -0.00073 2.06972 R18 2.06912 -0.00002 0.00000 -0.00009 -0.00009 2.06904 R19 2.06846 0.00011 0.00000 0.00058 0.00058 2.06905 R20 2.06870 0.00001 0.00000 -0.00051 -0.00051 2.06820 R21 2.06927 -0.00006 0.00000 0.00040 0.00040 2.06967 R22 2.07168 0.00005 0.00000 0.00070 0.00070 2.07238 A1 2.26451 0.00016 0.00000 0.00096 0.00096 2.26547 A2 2.20070 -0.00005 0.00000 -0.00101 -0.00101 2.19969 A3 1.81242 -0.00013 0.00000 -0.00045 -0.00046 1.81196 A4 2.26723 0.00028 0.00000 0.00159 0.00159 2.26882 A5 1.80069 -0.00025 0.00000 -0.00065 -0.00066 1.80003 A6 2.21011 -0.00005 0.00000 -0.00139 -0.00139 2.20872 A7 2.13696 -0.00028 0.00000 -0.00342 -0.00342 2.13354 A8 1.30185 0.00023 0.00000 0.00159 0.00158 1.30344 A9 2.09787 -0.00021 0.00000 -0.00319 -0.00319 2.09468 A10 1.49461 -0.00049 0.00000 -0.00610 -0.00611 1.48850 A11 1.98605 0.00053 0.00000 0.00715 0.00715 1.99321 A12 2.27733 -0.00001 0.00000 0.00113 0.00114 2.27847 A13 1.29264 0.00021 0.00000 0.00198 0.00197 1.29462 A14 2.09537 -0.00007 0.00000 -0.00120 -0.00120 2.09417 A15 2.17392 0.00004 0.00000 0.00178 0.00178 2.17571 A16 2.19140 0.00002 0.00000 -0.00042 -0.00042 2.19098 A17 1.57503 -0.00025 0.00000 -0.00224 -0.00225 1.57278 A18 1.96108 0.00004 0.00000 -0.00007 -0.00007 1.96100 A19 2.26491 0.00021 0.00000 0.00229 0.00229 2.26720 A20 1.88600 -0.00011 0.00000 -0.00057 -0.00057 1.88543 A21 2.13228 -0.00010 0.00000 -0.00173 -0.00173 2.13055 A22 2.22445 0.00005 0.00000 -0.00118 -0.00118 2.22327 A23 1.92248 -0.00004 0.00000 0.00040 0.00040 1.92288 A24 2.13461 0.00000 0.00000 0.00090 0.00090 2.13551 A25 2.04478 0.00014 0.00000 -0.00288 -0.00288 2.04190 A26 2.03338 -0.00008 0.00000 0.00109 0.00109 2.03447 A27 1.93616 0.00006 0.00000 -0.00652 -0.00652 1.92964 A28 1.87862 -0.00026 0.00000 0.00980 0.00980 1.88842 A29 1.79916 0.00007 0.00000 -0.00446 -0.00447 1.79470 A30 1.93740 0.00005 0.00000 -0.00097 -0.00097 1.93644 A31 1.95473 -0.00001 0.00000 0.00137 0.00135 1.95608 A32 1.95193 0.00008 0.00000 0.00079 0.00079 1.95272 A33 1.79007 0.00020 0.00000 0.00390 0.00390 1.79397 A34 1.93228 -0.00011 0.00000 0.00237 0.00237 1.93465 A35 1.88334 -0.00006 0.00000 -0.00640 -0.00640 1.87694 A36 1.95776 -0.00004 0.00000 -0.00126 -0.00127 1.95650 A37 1.95148 0.00004 0.00000 0.00173 0.00174 1.95322 A38 1.94203 -0.00002 0.00000 -0.00024 -0.00024 1.94179 D1 0.58677 0.00005 0.00000 0.00326 0.00327 0.59003 D2 -2.66001 -0.00010 0.00000 -0.00145 -0.00144 -2.66145 D3 -2.66435 -0.00009 0.00000 -0.00178 -0.00178 -2.66613 D4 0.37205 -0.00024 0.00000 -0.00649 -0.00649 0.36557 D5 2.78735 0.00000 0.00000 -0.00081 -0.00080 2.78655 D6 0.65384 -0.00012 0.00000 -0.00128 -0.00128 0.65256 D7 -2.11755 -0.00018 0.00000 -0.00296 -0.00295 -2.12051 D8 -0.25005 0.00012 0.00000 0.00382 0.00383 -0.24622 D9 -2.38356 -0.00001 0.00000 0.00335 0.00335 -2.38021 D10 1.12823 -0.00007 0.00000 0.00168 0.00168 1.12991 D11 1.04976 -0.00018 0.00000 -0.00112 -0.00112 1.04865 D12 -0.24896 0.00014 0.00000 0.00389 0.00389 -0.24507 D13 -2.48690 0.00005 0.00000 0.00209 0.00209 -2.48481 D14 -2.19236 -0.00029 0.00000 -0.00538 -0.00537 -2.19773 D15 2.79210 0.00003 0.00000 -0.00037 -0.00036 2.79174 D16 0.55416 -0.00006 0.00000 -0.00217 -0.00216 0.55199 D17 0.24571 -0.00007 0.00000 -0.00395 -0.00395 0.24175 D18 2.26780 -0.00002 0.00000 -0.00415 -0.00415 2.26365 D19 -1.95453 -0.00016 0.00000 -0.00623 -0.00623 -1.96075 D20 -1.94266 0.00011 0.00000 -0.00220 -0.00220 -1.94486 D21 0.07943 0.00016 0.00000 -0.00240 -0.00240 0.07703 D22 2.14029 0.00001 0.00000 -0.00448 -0.00448 2.13581 D23 2.28408 -0.00016 0.00000 -0.00673 -0.00673 2.27735 D24 -1.97701 -0.00011 0.00000 -0.00692 -0.00692 -1.98394 D25 0.08385 -0.00026 0.00000 -0.00900 -0.00900 0.07484 D26 0.34761 0.00009 0.00000 0.02922 0.02921 0.37683 D27 -2.79526 0.00002 0.00000 0.02665 0.02664 -2.76861 D28 3.12630 0.00014 0.00000 0.03012 0.03012 -3.12677 D29 -0.01657 0.00007 0.00000 0.02755 0.02755 0.01097 D30 -1.31586 -0.00005 0.00000 0.02904 0.02904 -1.28682 D31 1.82445 -0.00012 0.00000 0.02647 0.02647 1.85092 D32 -2.81511 -0.00002 0.00000 -0.00665 -0.00665 -2.82176 D33 0.38753 -0.00006 0.00000 -0.00888 -0.00888 0.37865 D34 -1.58114 0.00005 0.00000 -0.00627 -0.00627 -1.58741 D35 1.62150 0.00001 0.00000 -0.00849 -0.00850 1.61300 D36 0.67192 -0.00005 0.00000 -0.00796 -0.00796 0.66396 D37 -2.40862 -0.00009 0.00000 -0.01019 -0.01019 -2.41881 D38 -3.07421 0.00002 0.00000 -0.00353 -0.00353 -3.07775 D39 0.06622 -0.00005 0.00000 -0.00586 -0.00586 0.06036 D40 -3.03353 -0.00004 0.00000 0.00338 0.00339 -3.03014 D41 0.16540 -0.00008 0.00000 0.00138 0.00138 0.16678 D42 -0.60129 -0.00002 0.00000 -0.15177 -0.15175 -0.75304 D43 1.52143 -0.00010 0.00000 -0.15062 -0.15062 1.37081 D44 -2.69643 -0.00008 0.00000 -0.14762 -0.14764 -2.84407 D45 -2.85677 0.00010 0.00000 0.06501 0.06501 -2.79176 D46 -0.76512 0.00012 0.00000 0.06686 0.06686 -0.69825 D47 1.36399 -0.00002 0.00000 0.06388 0.06388 1.42788 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.255891 0.001800 NO RMS Displacement 0.048703 0.001200 NO Predicted change in Energy=-3.853104D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152371 2.218682 0.710970 2 1 0 -1.799542 3.033577 0.983119 3 6 0 0.034012 1.793660 1.292924 4 1 0 0.340891 1.802942 2.325450 5 6 0 0.726791 1.186567 0.208434 6 1 0 0.998381 1.742321 -0.696400 7 6 0 -1.264184 1.415077 -0.459154 8 1 0 -1.569370 1.869358 -1.408366 9 6 0 1.534074 -0.038748 0.435509 10 6 0 -1.436969 -0.057940 -0.457370 11 8 0 1.468051 -0.857659 1.322519 12 8 0 -1.235829 -0.822924 -1.374294 13 8 0 2.451349 -0.140575 -0.587267 14 8 0 -1.948372 -0.474142 0.749977 15 6 0 3.295003 -1.323445 -0.601117 16 1 0 3.655667 -1.550502 0.407813 17 1 0 2.709617 -2.156261 -1.004250 18 1 0 4.109007 -1.033617 -1.273567 19 6 0 -2.039816 -1.911503 0.957246 20 1 0 -2.777217 -1.993795 1.761777 21 1 0 -2.369181 -2.416940 0.043155 22 1 0 -1.050015 -2.263720 1.271726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075616 0.000000 3 C 1.388098 2.235015 0.000000 4 H 2.238128 2.810297 1.077205 0.000000 5 C 2.202056 3.223964 1.422893 2.238435 0.000000 6 H 2.614066 3.509487 2.211347 3.093145 1.096060 7 C 1.423894 2.233003 2.213237 3.237395 2.112315 8 H 2.188036 2.669754 3.142218 4.194627 2.890087 9 C 3.519781 4.566405 2.518545 2.896098 1.484812 10 C 2.574689 3.429861 2.942064 3.790482 2.583400 11 O 4.087111 5.092551 3.014438 3.058619 2.443258 12 O 3.688720 4.554971 3.946271 4.803053 3.224121 13 O 4.498701 5.532760 3.622141 4.088424 2.317013 14 O 2.808281 3.518607 3.060648 3.592764 3.194953 15 C 5.835012 6.888239 4.892627 5.202487 3.681202 16 H 6.116852 7.148711 5.008316 5.090251 4.013679 17 H 6.082520 7.156575 5.295068 5.689732 4.071449 18 H 6.495993 7.519684 5.584439 5.932764 4.308704 19 C 4.231624 4.950982 4.259304 4.619182 4.220530 20 H 4.635653 5.180408 4.740004 4.945253 4.980527 21 H 4.838966 5.560230 5.006637 5.510060 4.753696 22 H 4.518501 5.357839 4.199749 4.425233 4.023942 6 7 8 9 10 6 H 0.000000 7 C 2.298385 0.000000 8 H 2.667655 1.095679 0.000000 9 C 2.177244 3.277847 4.083150 0.000000 10 C 3.037928 1.483118 2.153231 3.102370 0.000000 11 O 3.325134 3.975525 4.911241 1.209033 3.499528 12 O 3.468676 2.418043 2.713078 3.400394 1.210953 13 O 2.380824 4.030094 4.569488 1.377618 3.891365 14 O 3.960817 2.345050 3.208439 3.523619 1.375661 15 C 3.831772 5.320324 5.874331 2.413692 4.900381 16 H 4.373001 5.809581 6.503458 2.605249 5.376916 17 H 4.268728 5.370538 5.888858 2.817564 4.679338 18 H 4.208913 5.960751 6.378824 3.246688 5.689989 19 C 5.031462 3.697828 4.484680 4.068428 2.408372 20 H 5.852891 4.340761 5.141269 4.916139 3.235492 21 H 5.402487 4.019662 4.595537 4.587498 2.585425 22 H 4.910989 4.071285 4.953277 3.511022 2.829305 11 12 13 14 15 11 O 0.000000 12 O 3.819028 0.000000 13 O 2.264590 3.831487 0.000000 14 O 3.485232 2.267574 4.610535 0.000000 15 C 2.693527 4.623502 1.452971 5.480854 0.000000 16 H 2.470300 5.256616 2.104391 5.716720 1.095251 17 H 2.939678 4.181060 2.074504 5.253922 1.094886 18 H 3.707462 5.349935 2.004086 6.410896 1.094893 19 C 3.680916 2.695826 5.068754 1.455105 5.588793 20 H 4.416566 3.685343 6.024146 2.005011 6.550153 21 H 4.335030 2.415478 5.368126 2.109773 5.804637 22 H 2.884483 3.018583 4.497015 2.069265 4.823986 16 17 18 19 20 16 H 0.000000 17 H 1.804405 0.000000 18 H 1.816515 1.814153 0.000000 19 C 5.733299 5.144364 6.599638 0.000000 20 H 6.588757 6.146759 7.586523 1.094442 0.000000 21 H 6.097745 5.192225 6.753833 1.095222 1.816372 22 H 4.837196 4.396185 5.882786 1.096658 1.815554 21 22 21 H 0.000000 22 H 1.809161 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.672165 1.990237 -0.164762 2 1 0 2.486576 2.682675 -0.283986 3 6 0 0.495547 1.868760 -0.891143 4 1 0 0.307336 2.039813 -1.937894 5 6 0 -0.410465 1.308616 0.052258 6 1 0 -0.666895 1.816130 0.989286 7 6 0 1.505524 1.069993 0.908950 8 1 0 1.788350 1.359448 1.927153 9 6 0 -1.405579 0.296634 -0.383984 10 6 0 1.396612 -0.400574 0.750180 11 8 0 -1.401364 -0.428323 -1.351548 12 8 0 0.958605 -1.196130 1.551208 13 8 0 -2.428925 0.279887 0.538141 14 8 0 1.945613 -0.790156 -0.449514 15 6 0 -3.477127 -0.707020 0.342153 16 1 0 -3.764924 -0.758028 -0.713378 17 1 0 -3.105482 -1.675005 0.693806 18 1 0 -4.288588 -0.328163 0.972065 19 6 0 1.785832 -2.189681 -0.814385 20 1 0 2.575670 -2.338012 -1.557323 21 1 0 1.915005 -2.837438 0.059249 22 1 0 0.786463 -2.305429 -1.250874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2825877 0.7340807 0.6107849 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7797944876 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002744 -0.001145 0.001311 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150584201700 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9962 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 0.000022600 0.000008650 0.000003649 2 1 -0.000003115 0.000003161 0.000005232 3 6 -0.000032453 -0.000013956 -0.000042061 4 1 -0.000001144 0.000006849 0.000004122 5 6 -0.000009729 0.000021460 0.000045052 6 1 0.000023029 -0.000005061 -0.000003501 7 6 -0.000000074 -0.000018573 0.000016377 8 1 0.000001068 0.000001626 0.000002682 9 6 -0.000008715 -0.000036931 -0.000043838 10 6 -0.000005508 0.000002429 -0.000001358 11 8 0.000003078 0.000015342 -0.000009734 12 8 -0.000003807 -0.000006120 -0.000002151 13 8 0.000059978 0.000018624 -0.000020129 14 8 -0.000003494 -0.000003248 0.000023595 15 6 -0.000044721 -0.000021661 0.000040321 16 1 0.000007042 -0.000013096 0.000004188 17 1 0.000010362 0.000004650 0.000003265 18 1 -0.000027830 0.000029694 -0.000009213 19 6 0.000013928 -0.000002311 -0.000024072 20 1 0.000001855 0.000013220 -0.000002719 21 1 0.000000903 -0.000005208 -0.000002184 22 1 -0.000003253 0.000000461 0.000012476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059978 RMS 0.000018913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070124 RMS 0.000013628 Search for a saddle point. Step number 40 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 29 31 32 33 34 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07466 0.00009 0.00032 0.00100 0.00422 Eigenvalues --- 0.00889 0.01216 0.01345 0.01542 0.01569 Eigenvalues --- 0.01901 0.02566 0.03299 0.03708 0.03809 Eigenvalues --- 0.04203 0.04369 0.05085 0.06004 0.06007 Eigenvalues --- 0.06037 0.06050 0.06104 0.08202 0.08358 Eigenvalues --- 0.08846 0.11309 0.11390 0.13073 0.13521 Eigenvalues --- 0.13678 0.14286 0.14369 0.14845 0.15080 Eigenvalues --- 0.16997 0.18122 0.21746 0.22006 0.25563 Eigenvalues --- 0.25876 0.25941 0.26219 0.26301 0.26346 Eigenvalues --- 0.26803 0.27145 0.27703 0.27717 0.29286 Eigenvalues --- 0.35426 0.36567 0.37107 0.42679 0.44195 Eigenvalues --- 0.50566 0.50816 0.61020 0.91155 0.91688 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64591 0.29031 0.26145 0.23470 0.21603 A12 D9 A8 D33 D34 1 -0.13569 0.13080 0.12987 -0.12960 0.12890 RFO step: Lambda0=2.512744457D-10 Lambda=-1.08397298D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00986404 RMS(Int)= 0.00011365 Iteration 2 RMS(Cart)= 0.00011736 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03262 0.00001 0.00000 0.00003 0.00003 2.03265 R2 2.62313 -0.00003 0.00000 -0.00010 -0.00010 2.62302 R3 2.69077 0.00000 0.00000 0.00000 0.00000 2.69077 R4 2.03562 0.00000 0.00000 0.00005 0.00005 2.03567 R5 2.68888 -0.00001 0.00000 -0.00004 -0.00004 2.68884 R6 2.07125 0.00001 0.00000 0.00005 0.00005 2.07130 R7 3.99170 -0.00001 0.00000 0.00037 0.00037 3.99206 R8 2.80589 0.00000 0.00000 -0.00002 -0.00002 2.80586 R9 2.07053 0.00000 0.00000 -0.00002 -0.00002 2.07051 R10 2.80269 0.00000 0.00000 0.00001 0.00001 2.80270 R11 2.28474 -0.00002 0.00000 0.00000 0.00000 2.28474 R12 2.60332 -0.00001 0.00000 0.00001 0.00001 2.60333 R13 2.28837 0.00000 0.00000 0.00003 0.00003 2.28840 R14 2.59962 0.00000 0.00000 -0.00002 -0.00002 2.59961 R15 2.74572 -0.00003 0.00000 -0.00003 -0.00003 2.74569 R16 2.74975 -0.00001 0.00000 -0.00001 -0.00001 2.74974 R17 2.06972 0.00001 0.00000 -0.00021 -0.00021 2.06951 R18 2.06904 -0.00001 0.00000 -0.00007 -0.00007 2.06896 R19 2.06905 -0.00001 0.00000 0.00010 0.00010 2.06915 R20 2.06820 0.00000 0.00000 -0.00003 -0.00003 2.06817 R21 2.06967 0.00000 0.00000 0.00010 0.00010 2.06977 R22 2.07238 0.00000 0.00000 0.00004 0.00004 2.07242 A1 2.26547 0.00000 0.00000 0.00002 0.00002 2.26549 A2 2.19969 0.00001 0.00000 0.00011 0.00011 2.19979 A3 1.81196 -0.00001 0.00000 -0.00008 -0.00008 1.81188 A4 2.26882 -0.00001 0.00000 -0.00020 -0.00020 2.26862 A5 1.80003 0.00002 0.00000 0.00017 0.00017 1.80020 A6 2.20872 0.00000 0.00000 0.00005 0.00005 2.20878 A7 2.13354 0.00000 0.00000 0.00008 0.00008 2.13362 A8 1.30344 -0.00001 0.00000 -0.00020 -0.00020 1.30324 A9 2.09468 0.00002 0.00000 0.00043 0.00043 2.09511 A10 1.48850 0.00002 0.00000 0.00079 0.00079 1.48929 A11 1.99321 -0.00002 0.00000 -0.00045 -0.00045 1.99276 A12 2.27847 -0.00001 0.00000 -0.00075 -0.00075 2.27772 A13 1.29462 0.00000 0.00000 -0.00005 -0.00005 1.29457 A14 2.09417 -0.00001 0.00000 -0.00010 -0.00010 2.09407 A15 2.17571 0.00000 0.00000 0.00004 0.00004 2.17575 A16 2.19098 0.00000 0.00000 0.00016 0.00016 2.19114 A17 1.57278 -0.00001 0.00000 -0.00002 -0.00002 1.57276 A18 1.96100 0.00001 0.00000 0.00004 0.00004 1.96104 A19 2.26720 -0.00001 0.00000 -0.00024 -0.00024 2.26696 A20 1.88543 0.00003 0.00000 0.00043 0.00043 1.88587 A21 2.13055 -0.00001 0.00000 -0.00019 -0.00019 2.13035 A22 2.22327 0.00001 0.00000 0.00002 0.00002 2.22329 A23 1.92288 0.00000 0.00000 -0.00005 -0.00005 1.92283 A24 2.13551 -0.00001 0.00000 0.00004 0.00004 2.13555 A25 2.04190 -0.00006 0.00000 -0.00085 -0.00085 2.04105 A26 2.03447 -0.00001 0.00000 0.00024 0.00024 2.03471 A27 1.92964 0.00003 0.00000 -0.00107 -0.00107 1.92857 A28 1.88842 0.00001 0.00000 0.00212 0.00212 1.89054 A29 1.79470 -0.00007 0.00000 -0.00134 -0.00134 1.79336 A30 1.93644 0.00000 0.00000 -0.00016 -0.00016 1.93627 A31 1.95608 0.00002 0.00000 0.00046 0.00045 1.95654 A32 1.95272 0.00001 0.00000 -0.00003 -0.00003 1.95269 A33 1.79397 -0.00003 0.00000 0.00030 0.00030 1.79427 A34 1.93465 0.00001 0.00000 0.00069 0.00069 1.93534 A35 1.87694 0.00000 0.00000 -0.00103 -0.00103 1.87591 A36 1.95650 0.00001 0.00000 -0.00017 -0.00017 1.95632 A37 1.95322 0.00000 0.00000 0.00005 0.00005 1.95327 A38 1.94179 0.00000 0.00000 0.00015 0.00015 1.94194 D1 0.59003 0.00000 0.00000 -0.00022 -0.00022 0.58981 D2 -2.66145 0.00000 0.00000 0.00001 0.00001 -2.66144 D3 -2.66613 0.00001 0.00000 0.00018 0.00018 -2.66595 D4 0.36557 0.00001 0.00000 0.00042 0.00042 0.36599 D5 2.78655 0.00000 0.00000 0.00013 0.00014 2.78668 D6 0.65256 0.00000 0.00000 -0.00002 -0.00002 0.65254 D7 -2.12051 0.00000 0.00000 0.00005 0.00005 -2.12046 D8 -0.24622 0.00000 0.00000 -0.00024 -0.00024 -0.24646 D9 -2.38021 -0.00001 0.00000 -0.00040 -0.00040 -2.38061 D10 1.12991 -0.00001 0.00000 -0.00033 -0.00033 1.12958 D11 1.04865 0.00001 0.00000 0.00056 0.00056 1.04920 D12 -0.24507 -0.00001 0.00000 -0.00027 -0.00027 -0.24534 D13 -2.48481 0.00001 0.00000 0.00066 0.00066 -2.48416 D14 -2.19773 0.00001 0.00000 0.00076 0.00076 -2.19697 D15 2.79174 -0.00001 0.00000 -0.00006 -0.00006 2.79168 D16 0.55199 0.00001 0.00000 0.00086 0.00086 0.55286 D17 0.24175 0.00000 0.00000 0.00025 0.00025 0.24200 D18 2.26365 0.00000 0.00000 0.00010 0.00010 2.26375 D19 -1.96075 0.00000 0.00000 0.00019 0.00019 -1.96056 D20 -1.94486 0.00000 0.00000 0.00041 0.00041 -1.94445 D21 0.07703 0.00000 0.00000 0.00026 0.00026 0.07730 D22 2.13581 0.00000 0.00000 0.00035 0.00035 2.13617 D23 2.27735 0.00001 0.00000 0.00057 0.00057 2.27792 D24 -1.98394 0.00001 0.00000 0.00042 0.00042 -1.98352 D25 0.07484 0.00001 0.00000 0.00050 0.00050 0.07535 D26 0.37683 -0.00001 0.00000 -0.00052 -0.00052 0.37631 D27 -2.76861 0.00000 0.00000 -0.00048 -0.00048 -2.76910 D28 -3.12677 0.00000 0.00000 -0.00034 -0.00034 -3.12710 D29 0.01097 0.00001 0.00000 -0.00029 -0.00029 0.01068 D30 -1.28682 0.00001 0.00000 -0.00013 -0.00013 -1.28696 D31 1.85092 0.00001 0.00000 -0.00009 -0.00009 1.85083 D32 -2.82176 0.00000 0.00000 -0.00050 -0.00050 -2.82226 D33 0.37865 0.00000 0.00000 -0.00066 -0.00066 0.37799 D34 -1.58741 0.00000 0.00000 -0.00058 -0.00058 -1.58800 D35 1.61300 0.00000 0.00000 -0.00075 -0.00075 1.61225 D36 0.66396 0.00000 0.00000 -0.00040 -0.00040 0.66356 D37 -2.41881 0.00000 0.00000 -0.00057 -0.00057 -2.41938 D38 -3.07775 0.00001 0.00000 0.00029 0.00029 -3.07745 D39 0.06036 0.00001 0.00000 0.00033 0.00033 0.06069 D40 -3.03014 0.00001 0.00000 0.00113 0.00113 -3.02901 D41 0.16678 0.00001 0.00000 0.00098 0.00098 0.16776 D42 -0.75304 -0.00001 0.00000 -0.02821 -0.02821 -0.78125 D43 1.37081 0.00001 0.00000 -0.02770 -0.02770 1.34311 D44 -2.84407 -0.00001 0.00000 -0.02747 -0.02747 -2.87154 D45 -2.79176 0.00001 0.00000 0.01248 0.01248 -2.77927 D46 -0.69825 0.00000 0.00000 0.01278 0.01278 -0.68547 D47 1.42788 0.00002 0.00000 0.01272 0.01272 1.44060 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.049103 0.001800 NO RMS Displacement 0.009866 0.001200 NO Predicted change in Energy=-5.418416D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152586 2.218791 0.712177 2 1 0 -1.799906 3.033420 0.984842 3 6 0 0.033229 1.792897 1.294518 4 1 0 0.339165 1.801069 2.327362 5 6 0 0.726997 1.187096 0.209964 6 1 0 0.999993 1.744011 -0.693764 7 6 0 -1.263727 1.416269 -0.458757 8 1 0 -1.568463 1.871505 -1.407643 9 6 0 1.533447 -0.039033 0.435519 10 6 0 -1.436479 -0.056758 -0.458497 11 8 0 1.466238 -0.859185 1.321291 12 8 0 -1.235259 -0.820821 -1.376194 13 8 0 2.451495 -0.140210 -0.586636 14 8 0 -1.947755 -0.474169 0.748476 15 6 0 3.293396 -1.324309 -0.600575 16 1 0 3.675042 -1.535369 0.403978 17 1 0 2.700521 -2.163678 -0.978266 18 1 0 4.092730 -1.044370 -1.294555 19 6 0 -2.037945 -1.911680 0.955212 20 1 0 -2.785143 -1.995944 1.750427 21 1 0 -2.354125 -2.419095 0.037503 22 1 0 -1.050889 -2.260023 1.282448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075634 0.000000 3 C 1.388043 2.234990 0.000000 4 H 2.237998 2.810102 1.077233 0.000000 5 C 2.202145 3.224063 1.422872 2.238470 0.000000 6 H 2.614514 3.509947 2.211399 3.093081 1.096086 7 C 1.423896 2.233079 2.213124 3.237251 2.112508 8 H 2.187967 2.669756 3.142176 4.194552 2.890364 9 C 3.519813 4.566505 2.518829 2.896783 1.484800 10 C 2.574723 3.429942 2.941823 3.790177 2.583532 11 O 4.086954 5.092471 3.014593 3.059317 2.443111 12 O 3.688817 4.555051 3.946300 4.803066 3.224605 13 O 4.499023 5.533162 3.622659 4.089240 2.317371 14 O 2.808140 3.518651 3.059747 3.591600 3.194385 15 C 5.834693 6.888039 4.892550 5.202719 3.681106 16 H 6.123291 7.154459 5.013304 5.095027 4.017515 17 H 6.075366 7.149648 5.285308 5.676477 4.066248 18 H 6.495270 7.519786 5.588643 5.941721 4.309429 19 C 4.231278 4.950914 4.257790 4.617137 4.219326 20 H 4.637586 5.181825 4.744091 4.950906 4.983964 21 H 4.838272 5.561882 5.002042 5.505184 4.746332 22 H 4.516119 5.354449 4.195428 4.417755 4.024143 6 7 8 9 10 6 H 0.000000 7 C 2.299363 0.000000 8 H 2.668866 1.095667 0.000000 9 C 2.176947 3.277471 4.082799 0.000000 10 C 3.038834 1.483123 2.153252 3.101618 0.000000 11 O 3.324824 3.974792 4.910514 1.209031 3.498184 12 O 3.469931 2.418072 2.713048 3.399886 1.210970 13 O 2.380888 4.030119 4.569586 1.377625 3.890980 14 O 3.961010 2.345008 3.208566 3.522222 1.375652 15 C 3.831837 5.319611 5.873863 2.413058 4.898835 16 H 4.372100 5.817896 6.510230 2.612746 5.390528 17 H 4.271155 5.366673 5.889931 2.806237 4.671620 18 H 4.207260 5.953565 6.369005 3.248659 5.678601 19 C 5.031129 3.697833 4.485084 4.065923 2.408541 20 H 5.855646 4.340323 5.139152 4.920234 3.233989 21 H 5.395953 4.018117 4.595101 4.575623 2.582388 22 H 4.913636 4.073355 4.957216 3.511250 2.834421 11 12 13 14 15 11 O 0.000000 12 O 3.817850 0.000000 13 O 2.264473 3.831290 0.000000 14 O 3.483059 2.267607 4.609496 0.000000 15 C 2.692289 4.622099 1.452956 5.478352 0.000000 16 H 2.485458 5.271682 2.103532 5.732422 1.095138 17 H 2.917725 4.177556 2.076008 5.238563 1.094847 18 H 3.711523 5.333301 2.003074 6.402074 1.094946 19 C 3.677099 2.696244 5.066604 1.455098 5.584683 20 H 4.421609 3.682230 6.027271 2.005224 6.551866 21 H 4.321644 2.409332 5.355077 2.110298 5.787935 22 H 2.880935 3.028807 4.500419 2.068518 4.826402 16 17 18 19 20 16 H 0.000000 17 H 1.804178 0.000000 18 H 1.816743 1.814147 0.000000 19 C 5.751842 5.123954 6.587780 0.000000 20 H 6.615062 6.129145 7.581724 1.094428 0.000000 21 H 6.104599 5.162022 6.725041 1.095277 1.816300 22 H 4.861199 4.381003 5.880099 1.096679 1.815593 21 22 21 H 0.000000 22 H 1.809314 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.674217 1.988945 -0.165143 2 1 0 2.489366 2.680499 -0.284612 3 6 0 0.497731 1.868119 -0.891743 4 1 0 0.310147 2.038851 -1.938688 5 6 0 -0.409265 1.309563 0.051622 6 1 0 -0.666033 1.818157 0.988002 7 6 0 1.506490 1.069193 0.908824 8 1 0 1.789615 1.358717 1.926912 9 6 0 -1.404902 0.297677 -0.383608 10 6 0 1.396021 -0.401315 0.750533 11 8 0 -1.400796 -0.428160 -1.350511 12 8 0 0.957522 -1.196214 1.551972 13 8 0 -2.428591 0.282037 0.538166 14 8 0 1.943969 -0.791721 -0.449364 15 6 0 -3.476260 -0.705347 0.341836 16 1 0 -3.782288 -0.735982 -0.709227 17 1 0 -3.096627 -1.679299 0.667391 18 1 0 -4.277054 -0.340904 0.993616 19 6 0 1.781531 -2.190787 -0.814791 20 1 0 2.579245 -2.344093 -1.548222 21 1 0 1.896718 -2.838934 0.060577 22 1 0 0.786711 -2.300844 -1.263039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2824854 0.7345032 0.6110734 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8105534328 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 -0.000047 0.000417 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150584466501 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9962 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 -0.000015220 -0.000011862 -0.000003619 2 1 0.000002075 -0.000003534 -0.000005621 3 6 0.000036929 0.000010388 0.000033396 4 1 0.000005638 -0.000005902 -0.000005228 5 6 -0.000018701 -0.000015098 -0.000053794 6 1 -0.000037138 0.000011255 0.000004088 7 6 0.000016479 0.000007950 -0.000016892 8 1 0.000006137 -0.000001334 -0.000008169 9 6 -0.000013249 0.000018982 0.000064588 10 6 0.000014245 0.000003269 0.000012294 11 8 0.000000154 -0.000019893 -0.000010686 12 8 -0.000002885 0.000012253 0.000001579 13 8 -0.000002488 -0.000005767 -0.000004978 14 8 0.000001582 -0.000000295 -0.000007282 15 6 0.000011834 0.000011450 -0.000008730 16 1 -0.000002760 0.000000279 0.000002666 17 1 -0.000002349 -0.000003884 -0.000002737 18 1 0.000002628 -0.000005377 0.000002234 19 6 -0.000007598 -0.000000674 0.000009155 20 1 0.000000020 -0.000005319 0.000000430 21 1 -0.000000596 0.000002437 0.000001391 22 1 0.000005264 0.000000676 -0.000004085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064588 RMS 0.000015252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031912 RMS 0.000009160 Search for a saddle point. Step number 41 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 28 29 31 32 33 34 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07461 0.00032 0.00075 0.00105 0.00422 Eigenvalues --- 0.00889 0.01217 0.01344 0.01535 0.01547 Eigenvalues --- 0.01901 0.02565 0.03299 0.03707 0.03809 Eigenvalues --- 0.04198 0.04369 0.05098 0.06004 0.06007 Eigenvalues --- 0.06036 0.06051 0.06124 0.08204 0.08358 Eigenvalues --- 0.08826 0.11309 0.11390 0.13077 0.13523 Eigenvalues --- 0.13686 0.14284 0.14371 0.14844 0.15109 Eigenvalues --- 0.16998 0.18123 0.21752 0.22014 0.25574 Eigenvalues --- 0.25876 0.25944 0.26219 0.26301 0.26346 Eigenvalues --- 0.26803 0.27147 0.27703 0.27717 0.29290 Eigenvalues --- 0.35427 0.36567 0.37107 0.42682 0.44197 Eigenvalues --- 0.50567 0.50819 0.61043 0.91156 0.91689 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64589 0.29024 0.26145 0.23462 0.21589 A12 D9 A8 D34 D33 1 -0.13582 0.13090 0.12980 0.12940 -0.12923 RFO step: Lambda0=4.899193780D-09 Lambda=-4.53662376D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00543868 RMS(Int)= 0.00002482 Iteration 2 RMS(Cart)= 0.00002655 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03265 -0.00001 0.00000 -0.00001 -0.00001 2.03264 R2 2.62302 0.00002 0.00000 0.00010 0.00010 2.62312 R3 2.69077 0.00000 0.00000 -0.00007 -0.00007 2.69070 R4 2.03567 0.00000 0.00000 -0.00005 -0.00005 2.03563 R5 2.68884 -0.00001 0.00000 -0.00010 -0.00010 2.68874 R6 2.07130 -0.00001 0.00000 -0.00003 -0.00003 2.07127 R7 3.99206 -0.00003 0.00000 -0.00024 -0.00024 3.99182 R8 2.80586 0.00001 0.00000 0.00005 0.00005 2.80592 R9 2.07051 0.00000 0.00000 0.00004 0.00004 2.07055 R10 2.80270 -0.00001 0.00000 -0.00003 -0.00003 2.80266 R11 2.28474 0.00001 0.00000 -0.00005 -0.00005 2.28469 R12 2.60333 0.00001 0.00000 0.00014 0.00014 2.60347 R13 2.28840 -0.00001 0.00000 0.00001 0.00001 2.28841 R14 2.59961 0.00000 0.00000 -0.00007 -0.00007 2.59954 R15 2.74569 0.00000 0.00000 -0.00004 -0.00004 2.74565 R16 2.74974 0.00000 0.00000 0.00005 0.00005 2.74979 R17 2.06951 0.00000 0.00000 0.00007 0.00007 2.06958 R18 2.06896 0.00001 0.00000 0.00003 0.00003 2.06899 R19 2.06915 0.00000 0.00000 -0.00004 -0.00004 2.06911 R20 2.06817 0.00000 0.00000 -0.00002 -0.00002 2.06814 R21 2.06977 0.00000 0.00000 -0.00003 -0.00003 2.06974 R22 2.07242 0.00000 0.00000 0.00006 0.00006 2.07248 A1 2.26549 0.00000 0.00000 -0.00004 -0.00004 2.26546 A2 2.19979 -0.00001 0.00000 -0.00005 -0.00005 2.19974 A3 1.81188 0.00000 0.00000 0.00008 0.00008 1.81196 A4 2.26862 0.00002 0.00000 0.00011 0.00011 2.26873 A5 1.80020 -0.00002 0.00000 -0.00013 -0.00013 1.80007 A6 2.20878 0.00000 0.00000 0.00003 0.00003 2.20881 A7 2.13362 -0.00001 0.00000 -0.00010 -0.00010 2.13352 A8 1.30324 0.00002 0.00000 0.00015 0.00015 1.30339 A9 2.09511 -0.00002 0.00000 -0.00032 -0.00032 2.09479 A10 1.48929 -0.00002 0.00000 -0.00047 -0.00047 1.48882 A11 1.99276 0.00003 0.00000 0.00028 0.00028 1.99304 A12 2.27772 0.00000 0.00000 0.00066 0.00066 2.27838 A13 1.29457 0.00000 0.00000 0.00000 0.00000 1.29457 A14 2.09407 0.00001 0.00000 0.00015 0.00015 2.09422 A15 2.17575 -0.00001 0.00000 -0.00004 -0.00004 2.17571 A16 2.19114 0.00000 0.00000 -0.00010 -0.00010 2.19104 A17 1.57276 -0.00001 0.00000 -0.00031 -0.00031 1.57245 A18 1.96104 0.00001 0.00000 0.00003 0.00003 1.96107 A19 2.26696 0.00003 0.00000 0.00038 0.00038 2.26734 A20 1.88587 -0.00002 0.00000 -0.00025 -0.00025 1.88562 A21 2.13035 -0.00001 0.00000 -0.00013 -0.00013 2.13022 A22 2.22329 -0.00001 0.00000 -0.00036 -0.00036 2.22293 A23 1.92283 0.00001 0.00000 0.00026 0.00026 1.92309 A24 2.13555 0.00000 0.00000 0.00010 0.00010 2.13565 A25 2.04105 0.00001 0.00000 0.00021 0.00021 2.04126 A26 2.03471 0.00000 0.00000 -0.00011 -0.00011 2.03460 A27 1.92857 -0.00001 0.00000 0.00031 0.00031 1.92888 A28 1.89054 0.00000 0.00000 -0.00043 -0.00043 1.89011 A29 1.79336 0.00001 0.00000 0.00025 0.00025 1.79361 A30 1.93627 0.00000 0.00000 -0.00007 -0.00007 1.93621 A31 1.95654 0.00000 0.00000 -0.00003 -0.00003 1.95650 A32 1.95269 0.00000 0.00000 -0.00002 -0.00002 1.95268 A33 1.79427 0.00001 0.00000 0.00000 0.00000 1.79427 A34 1.93534 0.00000 0.00000 -0.00014 -0.00014 1.93520 A35 1.87591 -0.00001 0.00000 0.00005 0.00005 1.87596 A36 1.95632 0.00000 0.00000 0.00006 0.00006 1.95639 A37 1.95327 0.00000 0.00000 0.00007 0.00007 1.95334 A38 1.94194 0.00000 0.00000 -0.00004 -0.00004 1.94190 D1 0.58981 0.00000 0.00000 -0.00031 -0.00031 0.58950 D2 -2.66144 -0.00001 0.00000 -0.00018 -0.00018 -2.66162 D3 -2.66595 -0.00001 0.00000 -0.00040 -0.00040 -2.66635 D4 0.36599 -0.00001 0.00000 -0.00027 -0.00027 0.36571 D5 2.78668 0.00000 0.00000 0.00008 0.00008 2.78677 D6 0.65254 0.00000 0.00000 0.00019 0.00019 0.65273 D7 -2.12046 -0.00001 0.00000 -0.00030 -0.00030 -2.12076 D8 -0.24646 0.00001 0.00000 0.00017 0.00017 -0.24630 D9 -2.38061 0.00000 0.00000 0.00027 0.00027 -2.38034 D10 1.12958 0.00000 0.00000 -0.00022 -0.00022 1.12936 D11 1.04920 -0.00001 0.00000 -0.00026 -0.00026 1.04895 D12 -0.24534 0.00001 0.00000 0.00019 0.00019 -0.24515 D13 -2.48416 0.00000 0.00000 -0.00063 -0.00063 -2.48478 D14 -2.19697 -0.00001 0.00000 -0.00012 -0.00012 -2.19709 D15 2.79168 0.00000 0.00000 0.00032 0.00032 2.79200 D16 0.55286 -0.00001 0.00000 -0.00049 -0.00049 0.55236 D17 0.24200 0.00000 0.00000 -0.00016 -0.00016 0.24184 D18 2.26375 0.00000 0.00000 0.00003 0.00003 2.26377 D19 -1.96056 0.00000 0.00000 -0.00023 -0.00023 -1.96079 D20 -1.94445 0.00000 0.00000 -0.00019 -0.00019 -1.94464 D21 0.07730 0.00001 0.00000 -0.00001 -0.00001 0.07729 D22 2.13617 0.00001 0.00000 -0.00026 -0.00026 2.13591 D23 2.27792 -0.00001 0.00000 -0.00038 -0.00038 2.27754 D24 -1.98352 -0.00001 0.00000 -0.00019 -0.00019 -1.98371 D25 0.07535 -0.00001 0.00000 -0.00045 -0.00045 0.07490 D26 0.37631 0.00001 0.00000 0.00750 0.00750 0.38381 D27 -2.76910 0.00001 0.00000 0.00744 0.00744 -2.76165 D28 -3.12710 0.00001 0.00000 0.00709 0.00709 -3.12001 D29 0.01068 0.00000 0.00000 0.00703 0.00703 0.01771 D30 -1.28696 0.00000 0.00000 0.00713 0.00713 -1.27983 D31 1.85083 0.00000 0.00000 0.00707 0.00707 1.85790 D32 -2.82226 0.00000 0.00000 -0.00035 -0.00035 -2.82261 D33 0.37799 0.00000 0.00000 -0.00034 -0.00034 0.37765 D34 -1.58800 0.00000 0.00000 -0.00057 -0.00057 -1.58857 D35 1.61225 0.00000 0.00000 -0.00056 -0.00056 1.61170 D36 0.66356 -0.00001 0.00000 -0.00084 -0.00084 0.66272 D37 -2.41938 -0.00001 0.00000 -0.00082 -0.00082 -2.42020 D38 -3.07745 0.00000 0.00000 -0.00043 -0.00043 -3.07788 D39 0.06069 0.00000 0.00000 -0.00048 -0.00048 0.06021 D40 -3.02901 0.00000 0.00000 0.00073 0.00073 -3.02828 D41 0.16776 0.00000 0.00000 0.00076 0.00076 0.16851 D42 -0.78125 0.00001 0.00000 0.00718 0.00718 -0.77407 D43 1.34311 0.00000 0.00000 0.00701 0.00701 1.35012 D44 -2.87154 0.00000 0.00000 0.00693 0.00693 -2.86462 D45 -2.77927 0.00000 0.00000 -0.00248 -0.00248 -2.78175 D46 -0.68547 0.00000 0.00000 -0.00248 -0.00248 -0.68795 D47 1.44060 -0.00001 0.00000 -0.00258 -0.00258 1.43802 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.021256 0.001800 NO RMS Displacement 0.005439 0.001200 NO Predicted change in Energy=-2.243847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151642 2.219063 0.711894 2 1 0 -1.797649 3.034523 0.985167 3 6 0 0.034519 1.792020 1.292815 4 1 0 0.342048 1.800401 2.325158 5 6 0 0.725874 1.184891 0.207532 6 1 0 0.997932 1.741079 -0.696905 7 6 0 -1.265292 1.416411 -0.458663 8 1 0 -1.570558 1.871673 -1.407386 9 6 0 1.531695 -0.041690 0.433051 10 6 0 -1.439440 -0.056434 -0.457762 11 8 0 1.461034 -0.864782 1.315787 12 8 0 -1.240522 -0.820554 -1.375922 13 8 0 2.454344 -0.139215 -0.585410 14 8 0 -1.948880 -0.473424 0.750091 15 6 0 3.297336 -1.322510 -0.599342 16 1 0 3.669146 -1.540790 0.407394 17 1 0 2.708594 -2.159360 -0.988949 18 1 0 4.103381 -1.037307 -1.283307 19 6 0 -2.038999 -1.910916 0.957178 20 1 0 -2.783017 -1.994794 1.755393 21 1 0 -2.359149 -2.418008 0.040685 22 1 0 -1.050780 -2.259863 1.280333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075629 0.000000 3 C 1.388097 2.235016 0.000000 4 H 2.238081 2.810148 1.077208 0.000000 5 C 2.202035 3.223975 1.422820 2.238418 0.000000 6 H 2.614164 3.509649 2.211277 3.092988 1.096069 7 C 1.423857 2.233010 2.213202 3.237383 2.112382 8 H 2.188040 2.669851 3.142245 4.194643 2.890195 9 C 3.519809 4.566448 2.518576 2.896314 1.484826 10 C 2.574648 3.429923 2.941745 3.790275 2.583039 11 O 4.086669 5.092435 3.015638 3.061725 2.443328 12 O 3.688651 4.554860 3.946319 4.803325 3.224260 13 O 4.499734 5.533422 3.621181 4.085990 2.317245 14 O 2.808297 3.519065 3.059519 3.591582 3.193538 15 C 5.835708 6.888633 4.891476 5.199904 3.681104 16 H 6.121210 7.152143 5.010201 5.090281 4.016483 17 H 6.079875 7.154004 5.288717 5.680102 4.067771 18 H 6.496156 7.519836 5.585440 5.934748 4.309098 19 C 4.231346 4.951404 4.257214 4.616777 4.217881 20 H 4.637549 5.182493 4.742621 4.949159 4.981826 21 H 4.838494 5.562142 5.002181 5.505475 4.746166 22 H 4.515980 5.354947 4.194733 4.417847 4.021658 6 7 8 9 10 6 H 0.000000 7 C 2.298771 0.000000 8 H 2.668142 1.095686 0.000000 9 C 2.177147 3.277857 4.083153 0.000000 10 C 3.037931 1.483105 2.153271 3.101840 0.000000 11 O 3.325042 3.973080 4.908606 1.209006 3.494518 12 O 3.468963 2.417849 2.712564 3.400617 1.210977 13 O 2.380981 4.033822 4.573746 1.377699 3.896755 14 O 3.959990 2.345177 3.208943 3.521549 1.375615 15 C 3.831756 5.323443 5.878106 2.413260 4.905103 16 H 4.373274 5.817540 6.510978 2.610873 5.389756 17 H 4.269084 5.372067 5.893679 2.809217 4.680880 18 H 4.207982 5.960153 6.377394 3.248185 5.689157 19 C 5.029514 3.697882 4.485374 4.064304 2.408450 20 H 5.853725 4.340720 5.140311 4.917310 3.234269 21 H 5.395558 4.018538 4.595667 4.575970 2.582895 22 H 4.910624 4.072482 4.956167 3.508184 2.833219 11 12 13 14 15 11 O 0.000000 12 O 3.813877 0.000000 13 O 2.264434 3.839422 0.000000 14 O 3.478604 2.267642 4.613419 0.000000 15 C 2.692441 4.631110 1.452934 5.483128 0.000000 16 H 2.481516 5.272930 2.103763 5.728781 1.095174 17 H 2.923037 4.187799 2.075686 5.249638 1.094864 18 H 3.710398 5.349099 2.003236 6.409566 1.094924 19 C 3.670590 2.696259 5.070368 1.455126 5.589762 20 H 4.413859 3.682833 6.029302 2.005239 6.554954 21 H 4.316503 2.410386 5.362332 2.110210 5.797031 22 H 2.873450 3.027095 4.501559 2.068600 4.828863 16 17 18 19 20 16 H 0.000000 17 H 1.804180 0.000000 18 H 1.816734 1.814134 0.000000 19 C 5.746493 5.137000 6.596348 0.000000 20 H 6.607089 6.141358 7.587685 1.094415 0.000000 21 H 6.102813 5.177747 6.739703 1.095261 1.816314 22 H 4.853534 4.392338 5.884919 1.096709 1.815651 21 22 21 H 0.000000 22 H 1.809300 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.671475 1.990640 -0.168988 2 1 0 2.485165 2.683576 -0.290338 3 6 0 0.494444 1.866494 -0.894245 4 1 0 0.305315 2.035527 -1.941162 5 6 0 -0.410305 1.307407 0.050884 6 1 0 -0.666785 1.816724 0.986929 7 6 0 1.506633 1.072313 0.906592 8 1 0 1.790004 1.363944 1.924030 9 6 0 -1.404760 0.293502 -0.382435 10 6 0 1.398528 -0.398608 0.750688 11 8 0 -1.397613 -0.438080 -1.344949 12 8 0 0.962595 -1.192750 1.554284 13 8 0 -2.431959 0.283899 0.535619 14 8 0 1.945233 -0.790184 -0.449354 15 6 0 -3.479927 -0.703493 0.341100 16 1 0 -3.777342 -0.745167 -0.712092 17 1 0 -3.104574 -1.674446 0.680347 18 1 0 -4.285512 -0.330810 0.982191 19 6 0 1.783645 -2.189998 -0.812398 20 1 0 2.578825 -2.342971 -1.548627 21 1 0 1.903181 -2.836711 0.063428 22 1 0 0.787262 -2.302281 -1.256677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2836507 0.7339089 0.6105961 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7969866616 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001037 -0.000045 -0.000427 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150584652539 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9962 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 -0.000006481 0.000012130 0.000014199 2 1 0.000003642 0.000004163 -0.000002928 3 6 -0.000024045 0.000022933 0.000006632 4 1 -0.000007438 -0.000005019 0.000001726 5 6 0.000045935 -0.000009060 0.000011035 6 1 0.000007063 -0.000002724 -0.000003845 7 6 -0.000017697 -0.000002568 0.000001787 8 1 -0.000004582 -0.000000038 0.000009348 9 6 0.000027123 -0.000008800 -0.000041167 10 6 0.000001423 -0.000007279 -0.000007843 11 8 -0.000015817 -0.000000635 0.000012874 12 8 0.000003009 -0.000013703 -0.000003544 13 8 -0.000018633 0.000001368 0.000005896 14 8 -0.000009317 0.000007348 -0.000002777 15 6 0.000001880 -0.000006117 -0.000000860 16 1 0.000001446 0.000002471 -0.000001403 17 1 -0.000003200 0.000005489 0.000000999 18 1 0.000006516 -0.000001531 0.000000571 19 6 0.000004820 -0.000001509 -0.000004359 20 1 0.000001624 0.000002147 0.000000624 21 1 -0.000002878 -0.000000161 0.000000525 22 1 0.000005607 0.000001096 0.000002509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045935 RMS 0.000011348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035047 RMS 0.000007801 Search for a saddle point. Step number 42 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 28 29 31 32 33 34 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07464 0.00029 0.00071 0.00107 0.00419 Eigenvalues --- 0.00889 0.01216 0.01345 0.01529 0.01540 Eigenvalues --- 0.01903 0.02565 0.03303 0.03707 0.03809 Eigenvalues --- 0.04193 0.04369 0.05125 0.06005 0.06007 Eigenvalues --- 0.06036 0.06052 0.06148 0.08208 0.08357 Eigenvalues --- 0.08818 0.11310 0.11390 0.13082 0.13526 Eigenvalues --- 0.13704 0.14283 0.14372 0.14844 0.15127 Eigenvalues --- 0.16997 0.18123 0.21757 0.22022 0.25586 Eigenvalues --- 0.25876 0.25946 0.26219 0.26301 0.26347 Eigenvalues --- 0.26803 0.27148 0.27703 0.27717 0.29297 Eigenvalues --- 0.35428 0.36566 0.37108 0.42683 0.44199 Eigenvalues --- 0.50568 0.50822 0.61062 0.91156 0.91689 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64589 0.29053 0.26113 0.23479 0.21562 A12 D9 A8 D34 D33 1 -0.13563 0.13098 0.12982 0.12971 -0.12892 RFO step: Lambda0=2.635933159D-09 Lambda=-7.93072669D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102910 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R2 2.62312 0.00000 0.00000 -0.00003 -0.00003 2.62309 R3 2.69070 0.00001 0.00000 0.00007 0.00007 2.69077 R4 2.03563 0.00000 0.00000 0.00000 0.00000 2.03562 R5 2.68874 0.00004 0.00000 0.00011 0.00011 2.68885 R6 2.07127 0.00000 0.00000 0.00001 0.00001 2.07128 R7 3.99182 0.00002 0.00000 0.00004 0.00004 3.99187 R8 2.80592 0.00000 0.00000 0.00001 0.00001 2.80593 R9 2.07055 -0.00001 0.00000 -0.00003 -0.00003 2.07052 R10 2.80266 0.00001 0.00000 0.00003 0.00003 2.80269 R11 2.28469 0.00001 0.00000 0.00003 0.00003 2.28472 R12 2.60347 -0.00001 0.00000 -0.00008 -0.00008 2.60339 R13 2.28841 0.00001 0.00000 0.00000 0.00000 2.28841 R14 2.59954 -0.00001 0.00000 0.00001 0.00001 2.59955 R15 2.74565 0.00000 0.00000 0.00003 0.00003 2.74568 R16 2.74979 0.00000 0.00000 0.00000 0.00000 2.74979 R17 2.06958 0.00000 0.00000 0.00002 0.00002 2.06960 R18 2.06899 0.00000 0.00000 -0.00001 -0.00001 2.06898 R19 2.06911 0.00000 0.00000 0.00001 0.00001 2.06911 R20 2.06814 0.00000 0.00000 0.00000 0.00000 2.06815 R21 2.06974 0.00000 0.00000 -0.00001 -0.00001 2.06973 R22 2.07248 0.00001 0.00000 0.00002 0.00002 2.07250 A1 2.26546 0.00000 0.00000 0.00002 0.00002 2.26548 A2 2.19974 0.00000 0.00000 0.00002 0.00002 2.19976 A3 1.81196 -0.00001 0.00000 -0.00005 -0.00005 1.81191 A4 2.26873 -0.00001 0.00000 -0.00007 -0.00007 2.26866 A5 1.80007 0.00001 0.00000 0.00006 0.00006 1.80013 A6 2.20881 0.00000 0.00000 -0.00001 -0.00001 2.20880 A7 2.13352 0.00000 0.00000 -0.00005 -0.00005 2.13346 A8 1.30339 -0.00001 0.00000 -0.00005 -0.00005 1.30334 A9 2.09479 0.00001 0.00000 0.00018 0.00018 2.09497 A10 1.48882 0.00001 0.00000 0.00023 0.00023 1.48905 A11 1.99304 -0.00001 0.00000 -0.00006 -0.00006 1.99297 A12 2.27838 -0.00001 0.00000 -0.00039 -0.00039 2.27799 A13 1.29457 0.00001 0.00000 0.00004 0.00004 1.29461 A14 2.09422 -0.00001 0.00000 -0.00008 -0.00008 2.09413 A15 2.17571 0.00000 0.00000 0.00005 0.00005 2.17575 A16 2.19104 0.00000 0.00000 0.00006 0.00006 2.19110 A17 1.57245 -0.00001 0.00000 0.00000 0.00000 1.57245 A18 1.96107 0.00000 0.00000 0.00001 0.00001 1.96108 A19 2.26734 -0.00002 0.00000 -0.00017 -0.00017 2.26717 A20 1.88562 0.00001 0.00000 0.00007 0.00007 1.88569 A21 2.13022 0.00002 0.00000 0.00010 0.00010 2.13032 A22 2.22293 0.00002 0.00000 0.00011 0.00011 2.22304 A23 1.92309 -0.00002 0.00000 -0.00010 -0.00010 1.92299 A24 2.13565 0.00000 0.00000 -0.00001 -0.00001 2.13564 A25 2.04126 0.00000 0.00000 0.00004 0.00004 2.04131 A26 2.03460 0.00000 0.00000 -0.00004 -0.00004 2.03455 A27 1.92888 0.00000 0.00000 0.00009 0.00009 1.92898 A28 1.89011 -0.00001 0.00000 -0.00023 -0.00023 1.88987 A29 1.79361 0.00001 0.00000 0.00011 0.00011 1.79372 A30 1.93621 0.00000 0.00000 0.00005 0.00005 1.93626 A31 1.95650 0.00000 0.00000 -0.00008 -0.00008 1.95642 A32 1.95268 0.00000 0.00000 0.00006 0.00006 1.95273 A33 1.79427 0.00000 0.00000 -0.00006 -0.00006 1.79421 A34 1.93520 0.00000 0.00000 -0.00004 -0.00004 1.93516 A35 1.87596 0.00000 0.00000 0.00005 0.00005 1.87601 A36 1.95639 0.00000 0.00000 0.00002 0.00002 1.95640 A37 1.95334 0.00000 0.00000 -0.00002 -0.00002 1.95333 A38 1.94190 0.00000 0.00000 0.00004 0.00004 1.94194 D1 0.58950 0.00000 0.00000 0.00019 0.00019 0.58968 D2 -2.66162 0.00000 0.00000 0.00004 0.00004 -2.66159 D3 -2.66635 0.00001 0.00000 0.00013 0.00013 -2.66622 D4 0.36571 0.00000 0.00000 -0.00002 -0.00002 0.36569 D5 2.78677 0.00000 0.00000 -0.00004 -0.00004 2.78672 D6 0.65273 0.00000 0.00000 -0.00013 -0.00013 0.65260 D7 -2.12076 -0.00001 0.00000 -0.00002 -0.00002 -2.12078 D8 -0.24630 0.00000 0.00000 0.00001 0.00001 -0.24629 D9 -2.38034 -0.00001 0.00000 -0.00008 -0.00008 -2.38041 D10 1.12936 -0.00001 0.00000 0.00003 0.00003 1.12939 D11 1.04895 0.00000 0.00000 0.00028 0.00028 1.04923 D12 -0.24515 0.00000 0.00000 0.00000 0.00000 -0.24515 D13 -2.48478 0.00001 0.00000 0.00046 0.00046 -2.48432 D14 -2.19709 0.00000 0.00000 0.00013 0.00013 -2.19696 D15 2.79200 -0.00001 0.00000 -0.00015 -0.00015 2.79185 D16 0.55236 0.00001 0.00000 0.00031 0.00031 0.55268 D17 0.24184 0.00000 0.00000 -0.00002 -0.00002 0.24183 D18 2.26377 0.00000 0.00000 -0.00009 -0.00009 2.26368 D19 -1.96079 0.00000 0.00000 -0.00006 -0.00006 -1.96085 D20 -1.94464 0.00000 0.00000 0.00011 0.00011 -1.94453 D21 0.07729 0.00000 0.00000 0.00004 0.00004 0.07733 D22 2.13591 0.00000 0.00000 0.00007 0.00007 2.13598 D23 2.27754 0.00001 0.00000 0.00013 0.00013 2.27767 D24 -1.98371 0.00000 0.00000 0.00005 0.00005 -1.98366 D25 0.07490 0.00000 0.00000 0.00009 0.00009 0.07499 D26 0.38381 -0.00001 0.00000 0.00007 0.00007 0.38387 D27 -2.76165 -0.00001 0.00000 -0.00001 -0.00001 -2.76166 D28 -3.12001 0.00000 0.00000 0.00023 0.00023 -3.11978 D29 0.01771 0.00000 0.00000 0.00016 0.00016 0.01787 D30 -1.27983 0.00001 0.00000 0.00023 0.00023 -1.27959 D31 1.85790 0.00000 0.00000 0.00016 0.00016 1.85806 D32 -2.82261 0.00000 0.00000 0.00018 0.00018 -2.82243 D33 0.37765 0.00000 0.00000 0.00006 0.00006 0.37771 D34 -1.58857 0.00001 0.00000 0.00023 0.00023 -1.58834 D35 1.61170 0.00000 0.00000 0.00010 0.00010 1.61180 D36 0.66272 0.00000 0.00000 0.00030 0.00030 0.66302 D37 -2.42020 0.00000 0.00000 0.00018 0.00018 -2.42002 D38 -3.07788 0.00000 0.00000 -0.00004 -0.00004 -3.07792 D39 0.06021 0.00000 0.00000 -0.00010 -0.00010 0.06011 D40 -3.02828 0.00001 0.00000 0.00075 0.00075 -3.02754 D41 0.16851 0.00001 0.00000 0.00063 0.00063 0.16914 D42 -0.77407 0.00000 0.00000 0.00219 0.00219 -0.77188 D43 1.35012 0.00000 0.00000 0.00217 0.00217 1.35228 D44 -2.86462 0.00000 0.00000 0.00218 0.00218 -2.86243 D45 -2.78175 0.00000 0.00000 -0.00130 -0.00130 -2.78305 D46 -0.68795 0.00000 0.00000 -0.00133 -0.00133 -0.68928 D47 1.43802 0.00000 0.00000 -0.00127 -0.00127 1.43674 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004754 0.001800 NO RMS Displacement 0.001029 0.001200 YES Predicted change in Energy=-3.833554D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151838 2.219184 0.711782 2 1 0 -1.797908 3.034627 0.984949 3 6 0 0.034296 1.792236 1.292788 4 1 0 0.341645 1.800586 2.325183 5 6 0 0.725853 1.185068 0.207580 6 1 0 0.998183 1.741336 -0.696731 7 6 0 -1.265296 1.416455 -0.458782 8 1 0 -1.570579 1.871713 -1.407486 9 6 0 1.531330 -0.041785 0.432896 10 6 0 -1.439349 -0.056418 -0.457908 11 8 0 1.460084 -0.865071 1.315423 12 8 0 -1.240136 -0.820644 -1.375915 13 8 0 2.454171 -0.139303 -0.585334 14 8 0 -1.948988 -0.473312 0.749901 15 6 0 3.296901 -1.322801 -0.599394 16 1 0 3.666688 -1.542804 0.407723 17 1 0 2.708526 -2.158747 -0.991465 18 1 0 4.104439 -1.036862 -1.281295 19 6 0 -2.038178 -1.910799 0.957427 20 1 0 -2.781454 -1.994798 1.756320 21 1 0 -2.358905 -2.418245 0.041340 22 1 0 -1.049509 -2.259206 1.279830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075627 0.000000 3 C 1.388081 2.235011 0.000000 4 H 2.238030 2.810119 1.077206 0.000000 5 C 2.202122 3.224057 1.422877 2.238464 0.000000 6 H 2.614353 3.509812 2.211302 3.092979 1.096073 7 C 1.423892 2.233051 2.213177 3.237326 2.112405 8 H 2.188008 2.669793 3.142200 4.194577 2.890246 9 C 3.519823 4.566497 2.518761 2.896624 1.484833 10 C 2.574724 3.430009 2.941783 3.790251 2.583073 11 O 4.086460 5.092286 3.015736 3.062066 2.443253 12 O 3.688744 4.554987 3.946301 4.803229 3.224198 13 O 4.499809 5.533516 3.621323 4.086202 2.317273 14 O 2.808280 3.519049 3.059551 3.591535 3.193605 15 C 5.835763 6.888716 4.891666 5.200215 3.681155 16 H 6.120719 7.151774 5.010000 5.090267 4.016199 17 H 6.080276 7.154390 5.289573 5.681426 4.068145 18 H 6.496356 7.520012 5.585316 5.934342 4.309125 19 C 4.231158 4.951335 4.256769 4.616134 4.217408 20 H 4.637279 5.182421 4.741829 4.947958 4.981099 21 H 4.838621 5.562277 5.002168 5.505220 4.746287 22 H 4.515432 5.354598 4.193922 4.417011 4.020529 6 7 8 9 10 6 H 0.000000 7 C 2.299023 0.000000 8 H 2.668466 1.095671 0.000000 9 C 2.177114 3.277601 4.082930 0.000000 10 C 3.038177 1.483122 2.153279 3.101399 0.000000 11 O 3.324978 3.972514 4.908069 1.209021 3.493614 12 O 3.469165 2.417928 2.712743 3.399917 1.210976 13 O 2.380990 4.033712 4.573700 1.377657 3.896487 14 O 3.960205 2.345116 3.208840 3.521266 1.375621 15 C 3.831778 5.323246 5.877951 2.413269 4.904673 16 H 4.373364 5.816572 6.510213 2.610258 5.387975 17 H 4.268816 5.371880 5.893083 2.810005 4.680742 18 H 4.208197 5.960650 6.378210 3.248002 5.689712 19 C 5.029296 3.697785 4.485405 4.063217 2.408422 20 H 5.853360 4.340744 5.140602 4.915874 3.234404 21 H 5.396008 4.018834 4.596117 4.575457 2.583226 22 H 4.909600 4.071832 4.955569 3.506420 2.832663 11 12 13 14 15 11 O 0.000000 12 O 3.812672 0.000000 13 O 2.264471 3.838899 0.000000 14 O 3.477796 2.267643 4.613266 0.000000 15 C 2.692571 4.630319 1.452949 5.482844 0.000000 16 H 2.480391 5.270655 2.103847 5.726842 1.095183 17 H 2.924712 4.186915 2.075523 5.250285 1.094857 18 H 3.710130 5.349783 2.003336 6.409939 1.094928 19 C 3.668726 2.696256 5.069469 1.455126 5.588605 20 H 4.411499 3.683096 6.028099 2.005193 6.553425 21 H 4.315127 2.410930 5.362089 2.110179 5.796438 22 H 2.871052 3.026347 4.499844 2.068648 4.826968 16 17 18 19 20 16 H 0.000000 17 H 1.804214 0.000000 18 H 1.816696 1.814166 0.000000 19 C 5.743091 5.137204 6.596013 0.000000 20 H 6.603147 6.141425 7.586849 1.094416 0.000000 21 H 6.099870 5.178117 6.740356 1.095255 1.816319 22 H 4.849363 4.392232 5.883593 1.096721 1.815651 21 22 21 H 0.000000 22 H 1.809328 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.672246 1.990192 -0.169010 2 1 0 2.486211 2.682817 -0.290274 3 6 0 0.495271 1.866441 -0.894395 4 1 0 0.306434 2.035366 -1.941380 5 6 0 -0.409908 1.307748 0.050641 6 1 0 -0.666519 1.817387 0.986480 7 6 0 1.506846 1.071989 0.906636 8 1 0 1.790266 1.363629 1.924042 9 6 0 -1.404396 0.293762 -0.382435 10 6 0 1.398181 -0.398924 0.750891 11 8 0 -1.396912 -0.438247 -1.344640 12 8 0 0.961656 -1.192874 1.554354 13 8 0 -2.431815 0.284646 0.535315 14 8 0 1.945041 -0.790747 -0.449006 15 6 0 -3.479882 -0.702695 0.340959 16 1 0 -3.775557 -0.746429 -0.712649 17 1 0 -3.105307 -1.673016 0.682840 18 1 0 -4.286485 -0.328476 0.979879 19 6 0 1.782170 -2.190314 -0.812430 20 1 0 2.576671 -2.343518 -1.549345 21 1 0 1.901988 -2.837396 0.063076 22 1 0 0.785361 -2.301782 -1.255988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2836562 0.7340745 0.6106930 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8090881529 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 0.000041 0.000152 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150584698926 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9962 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 0.000014767 -0.000006737 0.000001652 2 1 0.000000474 -0.000000918 -0.000001551 3 6 -0.000008750 0.000001943 0.000001410 4 1 0.000000004 -0.000001358 -0.000000123 5 6 -0.000007473 0.000003155 -0.000008215 6 1 -0.000000787 0.000002596 0.000001499 7 6 0.000002608 -0.000001399 -0.000001930 8 1 0.000000063 0.000000930 -0.000000147 9 6 -0.000000290 0.000000249 -0.000000100 10 6 0.000001456 0.000000218 0.000009028 11 8 -0.000002490 -0.000002711 0.000001639 12 8 0.000002436 -0.000000121 -0.000001251 13 8 -0.000001339 0.000004511 0.000001129 14 8 -0.000001827 0.000002384 -0.000003503 15 6 -0.000000297 -0.000001619 0.000001717 16 1 -0.000000420 0.000000595 -0.000000851 17 1 0.000000172 -0.000001712 -0.000001014 18 1 -0.000001359 -0.000000241 -0.000000266 19 6 -0.000000624 -0.000001414 -0.000001733 20 1 0.000000783 -0.000000145 0.000000540 21 1 -0.000001179 0.000000682 0.000000875 22 1 0.000004071 0.000001110 0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014767 RMS 0.000003265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014485 RMS 0.000003034 Search for a saddle point. Step number 43 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 28 29 31 32 33 34 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07484 0.00042 0.00058 0.00102 0.00418 Eigenvalues --- 0.00888 0.01204 0.01331 0.01491 0.01534 Eigenvalues --- 0.01902 0.02567 0.03299 0.03693 0.03801 Eigenvalues --- 0.04178 0.04369 0.05127 0.06005 0.06007 Eigenvalues --- 0.06036 0.06053 0.06168 0.08213 0.08359 Eigenvalues --- 0.08814 0.11309 0.11389 0.13080 0.13526 Eigenvalues --- 0.13718 0.14282 0.14375 0.14843 0.15142 Eigenvalues --- 0.16997 0.18118 0.21762 0.22030 0.25603 Eigenvalues --- 0.25877 0.25948 0.26220 0.26300 0.26347 Eigenvalues --- 0.26803 0.27150 0.27702 0.27716 0.29303 Eigenvalues --- 0.35429 0.36564 0.37109 0.42683 0.44203 Eigenvalues --- 0.50568 0.50823 0.61078 0.91157 0.91688 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64606 0.28969 0.26171 0.23382 0.21577 A12 D9 D34 A8 D13 1 -0.13710 0.13041 0.12990 0.12985 0.12913 RFO step: Lambda0=7.938687485D-10 Lambda=-3.71402008D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160632 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R2 2.62309 -0.00001 0.00000 0.00001 0.00001 2.62310 R3 2.69077 0.00000 0.00000 -0.00001 -0.00001 2.69076 R4 2.03562 0.00000 0.00000 -0.00001 -0.00001 2.03561 R5 2.68885 0.00000 0.00000 0.00002 0.00002 2.68887 R6 2.07128 0.00000 0.00000 -0.00002 -0.00002 2.07126 R7 3.99187 -0.00001 0.00000 -0.00004 -0.00004 3.99183 R8 2.80593 0.00000 0.00000 0.00001 0.00001 2.80594 R9 2.07052 0.00000 0.00000 -0.00001 -0.00001 2.07050 R10 2.80269 0.00000 0.00000 0.00001 0.00001 2.80271 R11 2.28472 0.00000 0.00000 0.00001 0.00001 2.28473 R12 2.60339 0.00000 0.00000 -0.00001 -0.00001 2.60338 R13 2.28841 0.00000 0.00000 0.00001 0.00001 2.28842 R14 2.59955 0.00000 0.00000 -0.00002 -0.00002 2.59953 R15 2.74568 0.00000 0.00000 0.00001 0.00001 2.74569 R16 2.74979 0.00000 0.00000 0.00002 0.00002 2.74981 R17 2.06960 0.00000 0.00000 0.00001 0.00001 2.06960 R18 2.06898 0.00000 0.00000 0.00001 0.00001 2.06899 R19 2.06911 0.00000 0.00000 -0.00001 -0.00001 2.06910 R20 2.06815 0.00000 0.00000 0.00000 0.00000 2.06814 R21 2.06973 0.00000 0.00000 -0.00003 -0.00003 2.06970 R22 2.07250 0.00000 0.00000 0.00005 0.00005 2.07255 A1 2.26548 0.00000 0.00000 0.00001 0.00001 2.26548 A2 2.19976 0.00000 0.00000 -0.00003 -0.00003 2.19973 A3 1.81191 0.00000 0.00000 0.00003 0.00003 1.81195 A4 2.26866 0.00000 0.00000 0.00004 0.00004 2.26870 A5 1.80013 0.00000 0.00000 -0.00007 -0.00007 1.80006 A6 2.20880 0.00000 0.00000 0.00002 0.00002 2.20882 A7 2.13346 0.00000 0.00000 -0.00001 -0.00001 2.13346 A8 1.30334 0.00000 0.00000 0.00003 0.00003 1.30337 A9 2.09497 0.00000 0.00000 -0.00004 -0.00004 2.09493 A10 1.48905 0.00000 0.00000 0.00012 0.00012 1.48917 A11 1.99297 0.00000 0.00000 0.00005 0.00005 1.99303 A12 2.27799 -0.00001 0.00000 -0.00019 -0.00019 2.27780 A13 1.29461 0.00000 0.00000 -0.00002 -0.00002 1.29459 A14 2.09413 0.00000 0.00000 0.00006 0.00006 2.09419 A15 2.17575 -0.00001 0.00000 -0.00010 -0.00010 2.17566 A16 2.19110 0.00000 0.00000 0.00013 0.00013 2.19123 A17 1.57245 -0.00001 0.00000 -0.00027 -0.00027 1.57218 A18 1.96108 0.00001 0.00000 0.00009 0.00009 1.96117 A19 2.26717 0.00000 0.00000 0.00002 0.00002 2.26719 A20 1.88569 0.00000 0.00000 -0.00002 -0.00002 1.88566 A21 2.13032 0.00000 0.00000 0.00000 0.00000 2.13032 A22 2.22304 0.00000 0.00000 -0.00005 -0.00005 2.22299 A23 1.92299 0.00000 0.00000 0.00003 0.00003 1.92302 A24 2.13564 0.00000 0.00000 0.00003 0.00003 2.13567 A25 2.04131 0.00000 0.00000 0.00002 0.00002 2.04132 A26 2.03455 0.00000 0.00000 -0.00008 -0.00008 2.03447 A27 1.92898 0.00000 0.00000 0.00008 0.00008 1.92906 A28 1.88987 0.00000 0.00000 -0.00011 -0.00011 1.88977 A29 1.79372 0.00000 0.00000 0.00003 0.00003 1.79375 A30 1.93626 0.00000 0.00000 0.00001 0.00001 1.93627 A31 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A32 1.95273 0.00000 0.00000 -0.00002 -0.00002 1.95271 A33 1.79421 0.00000 0.00000 -0.00007 -0.00007 1.79414 A34 1.93516 0.00000 0.00000 -0.00008 -0.00008 1.93508 A35 1.87601 0.00000 0.00000 0.00005 0.00005 1.87607 A36 1.95640 0.00000 0.00000 0.00004 0.00004 1.95644 A37 1.95333 0.00000 0.00000 -0.00002 -0.00002 1.95331 A38 1.94194 0.00000 0.00000 0.00006 0.00006 1.94200 D1 0.58968 0.00000 0.00000 0.00003 0.00003 0.58971 D2 -2.66159 0.00000 0.00000 0.00001 0.00001 -2.66158 D3 -2.66622 0.00000 0.00000 0.00009 0.00009 -2.66613 D4 0.36569 0.00000 0.00000 0.00007 0.00007 0.36577 D5 2.78672 0.00000 0.00000 0.00001 0.00001 2.78673 D6 0.65260 0.00000 0.00000 -0.00013 -0.00013 0.65246 D7 -2.12078 -0.00001 0.00000 -0.00032 -0.00032 -2.12110 D8 -0.24629 0.00000 0.00000 -0.00006 -0.00006 -0.24634 D9 -2.38041 0.00000 0.00000 -0.00020 -0.00020 -2.38061 D10 1.12939 -0.00001 0.00000 -0.00038 -0.00038 1.12901 D11 1.04923 0.00000 0.00000 0.00013 0.00013 1.04936 D12 -0.24515 0.00000 0.00000 -0.00004 -0.00004 -0.24519 D13 -2.48432 0.00001 0.00000 0.00016 0.00016 -2.48416 D14 -2.19696 0.00000 0.00000 0.00011 0.00011 -2.19685 D15 2.79185 0.00000 0.00000 -0.00006 -0.00006 2.79179 D16 0.55268 0.00000 0.00000 0.00015 0.00015 0.55282 D17 0.24183 0.00000 0.00000 0.00005 0.00005 0.24188 D18 2.26368 0.00000 0.00000 0.00011 0.00011 2.26379 D19 -1.96085 0.00000 0.00000 0.00005 0.00005 -1.96080 D20 -1.94453 0.00000 0.00000 0.00012 0.00012 -1.94441 D21 0.07733 0.00000 0.00000 0.00017 0.00017 0.07750 D22 2.13598 0.00000 0.00000 0.00012 0.00012 2.13610 D23 2.27767 0.00000 0.00000 0.00000 0.00000 2.27767 D24 -1.98366 0.00000 0.00000 0.00006 0.00006 -1.98360 D25 0.07499 0.00000 0.00000 0.00000 0.00000 0.07500 D26 0.38387 0.00000 0.00000 0.00133 0.00133 0.38520 D27 -2.76166 0.00000 0.00000 0.00117 0.00117 -2.76049 D28 -3.11978 0.00000 0.00000 0.00135 0.00135 -3.11843 D29 0.01787 0.00000 0.00000 0.00119 0.00119 0.01906 D30 -1.27959 0.00000 0.00000 0.00145 0.00145 -1.27814 D31 1.85806 0.00000 0.00000 0.00129 0.00129 1.85935 D32 -2.82243 0.00000 0.00000 0.00012 0.00012 -2.82231 D33 0.37771 0.00000 0.00000 -0.00006 -0.00006 0.37765 D34 -1.58834 0.00000 0.00000 -0.00008 -0.00008 -1.58842 D35 1.61180 0.00000 0.00000 -0.00026 -0.00026 1.61154 D36 0.66302 0.00000 0.00000 -0.00005 -0.00005 0.66297 D37 -2.42002 0.00000 0.00000 -0.00023 -0.00023 -2.42025 D38 -3.07792 0.00000 0.00000 0.00036 0.00036 -3.07756 D39 0.06011 0.00000 0.00000 0.00022 0.00022 0.06033 D40 -3.02754 0.00001 0.00000 0.00115 0.00115 -3.02639 D41 0.16914 0.00000 0.00000 0.00098 0.00098 0.17012 D42 -0.77188 0.00000 0.00000 0.00181 0.00181 -0.77007 D43 1.35228 0.00000 0.00000 0.00181 0.00181 1.35409 D44 -2.86243 0.00000 0.00000 0.00175 0.00175 -2.86068 D45 -2.78305 0.00000 0.00000 -0.00224 -0.00224 -2.78529 D46 -0.68928 0.00000 0.00000 -0.00227 -0.00227 -0.69155 D47 1.43674 0.00000 0.00000 -0.00222 -0.00222 1.43453 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.006090 0.001800 NO RMS Displacement 0.001606 0.001200 NO Predicted change in Energy=-1.817314D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151985 2.219442 0.711509 2 1 0 -1.797885 3.035025 0.984657 3 6 0 0.033980 1.792153 1.292619 4 1 0 0.341246 1.800313 2.325034 5 6 0 0.725441 1.184914 0.207374 6 1 0 0.998065 1.741240 -0.696801 7 6 0 -1.265599 1.416788 -0.459085 8 1 0 -1.570855 1.872075 -1.407774 9 6 0 1.530403 -0.042297 0.432616 10 6 0 -1.439623 -0.056097 -0.458135 11 8 0 1.457917 -0.866359 1.314327 12 8 0 -1.240410 -0.820319 -1.376148 13 8 0 2.454342 -0.139182 -0.584669 14 8 0 -1.948991 -0.472999 0.749772 15 6 0 3.296547 -1.323059 -0.599043 16 1 0 3.663662 -1.545435 0.408533 17 1 0 2.708698 -2.157825 -0.994415 18 1 0 4.105967 -1.036125 -1.278282 19 6 0 -2.036675 -1.910520 0.957790 20 1 0 -2.778232 -1.994831 1.758244 21 1 0 -2.358956 -2.418311 0.042458 22 1 0 -1.047081 -2.258179 1.278249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075626 0.000000 3 C 1.388085 2.235017 0.000000 4 H 2.238051 2.810161 1.077199 0.000000 5 C 2.202074 3.224012 1.422890 2.238483 0.000000 6 H 2.614331 3.509774 2.211299 3.092957 1.096063 7 C 1.423886 2.233027 2.213204 3.237338 2.112385 8 H 2.188031 2.669780 3.142293 4.194655 2.890306 9 C 3.519724 4.566417 2.518748 2.896645 1.484839 10 C 2.574661 3.430019 2.941542 3.789957 2.582733 11 O 4.086214 5.092123 3.015916 3.062616 2.443274 12 O 3.688669 4.554982 3.946061 4.802925 3.223828 13 O 4.499865 5.533517 3.621107 4.085729 2.317253 14 O 2.808188 3.519124 3.059047 3.590903 3.193033 15 C 5.835778 6.888703 4.891551 5.199950 3.681144 16 H 6.120176 7.151295 5.009560 5.089740 4.016020 17 H 6.080750 7.154838 5.290271 5.682467 4.068355 18 H 6.496464 7.520015 5.584780 5.933160 4.309077 19 C 4.230829 4.951379 4.255527 4.614558 4.215936 20 H 4.636855 5.182564 4.739893 4.945251 4.979126 21 H 4.838714 5.562500 5.001705 5.504364 4.745938 22 H 4.514564 5.354242 4.192146 4.415265 4.017897 6 7 8 9 10 6 H 0.000000 7 C 2.299120 0.000000 8 H 2.668698 1.095664 0.000000 9 C 2.177148 3.277452 4.082849 0.000000 10 C 3.038042 1.483130 2.153342 3.100755 0.000000 11 O 3.325007 3.971812 4.907373 1.209027 3.491974 12 O 3.468986 2.417910 2.712781 3.399169 1.210979 13 O 2.381030 4.034201 4.574370 1.377649 3.896906 14 O 3.959869 2.345134 3.208951 3.520267 1.375610 15 C 3.831776 5.323488 5.878310 2.413283 4.904728 16 H 4.373718 5.815938 6.509878 2.609750 5.386349 17 H 4.268202 5.372101 5.892837 2.810739 4.681178 18 H 4.208436 5.961676 6.379710 3.247829 5.690928 19 C 5.028187 3.697711 4.485633 4.060802 2.408360 20 H 5.851998 4.340939 5.141439 4.912638 3.234640 21 H 5.396106 4.019323 4.596921 4.574361 2.583761 22 H 4.907014 4.070806 4.954599 3.502663 2.831657 11 12 13 14 15 11 O 0.000000 12 O 3.810740 0.000000 13 O 2.264472 3.839476 0.000000 14 O 3.475698 2.267654 4.613189 0.000000 15 C 2.692605 4.630401 1.452956 5.482479 0.000000 16 H 2.479298 5.268851 2.103914 5.724372 1.095186 17 H 2.926197 4.186895 2.075454 5.251180 1.094862 18 H 3.709800 5.351625 2.003365 6.410353 1.094923 19 C 3.664637 2.696264 5.068141 1.455138 5.586779 20 H 4.406298 3.683583 6.025985 2.005150 6.550650 21 H 4.312160 2.411880 5.362421 2.110119 5.796190 22 H 2.865916 3.025002 4.496729 2.068719 4.823461 16 17 18 19 20 16 H 0.000000 17 H 1.804229 0.000000 18 H 1.816693 1.814153 0.000000 19 C 5.738363 5.137200 6.595198 0.000000 20 H 6.597095 6.140854 7.584972 1.094413 0.000000 21 H 6.096544 5.179196 6.741663 1.095239 1.816328 22 H 4.843088 4.391007 5.880745 1.096749 1.815663 21 22 21 H 0.000000 22 H 1.809375 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.673243 1.989506 -0.169785 2 1 0 2.487431 2.681811 -0.291377 3 6 0 0.496279 1.865705 -0.895187 4 1 0 0.307529 2.034064 -1.942272 5 6 0 -0.409077 1.307826 0.050179 6 1 0 -0.665631 1.818148 0.985650 7 6 0 1.507567 1.071911 0.906330 8 1 0 1.791173 1.363889 1.923579 9 6 0 -1.403702 0.293720 -0.382321 10 6 0 1.398085 -0.399011 0.751167 11 8 0 -1.395679 -0.439805 -1.343374 12 8 0 0.961174 -1.192367 1.555011 13 8 0 -2.431932 0.286491 0.534527 14 8 0 1.944422 -0.791607 -0.448703 15 6 0 -3.480129 -0.700880 0.340975 16 1 0 -3.773672 -0.747732 -0.713099 17 1 0 -3.106696 -1.670310 0.686627 18 1 0 -4.287867 -0.324344 0.977086 19 6 0 1.779361 -2.190933 -0.812113 20 1 0 2.572171 -2.344702 -1.550725 21 1 0 1.900406 -2.838263 0.063021 22 1 0 0.781503 -2.301337 -1.253643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2838510 0.7342930 0.6108453 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8334202365 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000254 0.000001 0.000240 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150584710927 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9962 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 0.000003146 -0.000001781 0.000004710 2 1 0.000000479 0.000000567 0.000000676 3 6 -0.000005051 0.000003765 -0.000014453 4 1 -0.000001414 0.000000210 -0.000000229 5 6 0.000001202 0.000001047 0.000014501 6 1 0.000001048 0.000002109 -0.000000392 7 6 0.000000549 0.000000525 0.000003043 8 1 0.000001123 -0.000000025 0.000000521 9 6 0.000000495 -0.000002313 -0.000009469 10 6 0.000000450 -0.000000419 -0.000003908 11 8 -0.000002136 0.000000959 0.000001256 12 8 -0.000000554 -0.000000894 0.000000171 13 8 -0.000001543 -0.000004630 0.000001091 14 8 -0.000001199 -0.000002726 0.000002440 15 6 0.000001829 0.000001528 -0.000001493 16 1 0.000001304 0.000000074 0.000000507 17 1 -0.000001485 0.000002006 0.000001167 18 1 0.000001650 -0.000000836 -0.000000459 19 6 0.000000416 0.000000621 0.000000080 20 1 -0.000000274 -0.000000060 -0.000000074 21 1 0.000000192 0.000000036 -0.000000093 22 1 -0.000000230 0.000000236 0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014501 RMS 0.000003252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007539 RMS 0.000001764 Search for a saddle point. Step number 44 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 28 29 31 32 33 34 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07482 0.00032 0.00071 0.00106 0.00415 Eigenvalues --- 0.00888 0.01191 0.01316 0.01456 0.01538 Eigenvalues --- 0.01902 0.02568 0.03295 0.03683 0.03796 Eigenvalues --- 0.04172 0.04369 0.05131 0.06005 0.06007 Eigenvalues --- 0.06035 0.06053 0.06187 0.08211 0.08355 Eigenvalues --- 0.08774 0.11309 0.11389 0.13081 0.13527 Eigenvalues --- 0.13723 0.14280 0.14377 0.14842 0.15149 Eigenvalues --- 0.16996 0.18115 0.21765 0.22035 0.25613 Eigenvalues --- 0.25877 0.25949 0.26220 0.26299 0.26347 Eigenvalues --- 0.26802 0.27151 0.27702 0.27716 0.29305 Eigenvalues --- 0.35429 0.36563 0.37110 0.42683 0.44205 Eigenvalues --- 0.50568 0.50821 0.61094 0.91157 0.91686 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64602 0.28967 0.26207 0.23354 0.21584 A12 D9 A8 D34 D13 1 -0.13737 0.13043 0.12984 0.12973 0.12956 RFO step: Lambda0=6.163319854D-12 Lambda=-1.26254824D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087447 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R2 2.62310 -0.00001 0.00000 -0.00001 -0.00001 2.62309 R3 2.69076 0.00000 0.00000 0.00000 0.00000 2.69076 R4 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R5 2.68887 0.00000 0.00000 -0.00001 -0.00001 2.68886 R6 2.07126 0.00000 0.00000 0.00001 0.00001 2.07127 R7 3.99183 0.00000 0.00000 0.00004 0.00004 3.99187 R8 2.80594 0.00000 0.00000 0.00000 0.00000 2.80594 R9 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R10 2.80271 0.00000 0.00000 0.00000 0.00000 2.80271 R11 2.28473 0.00000 0.00000 0.00000 0.00000 2.28473 R12 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R13 2.28842 0.00000 0.00000 0.00000 0.00000 2.28842 R14 2.59953 0.00000 0.00000 0.00001 0.00001 2.59953 R15 2.74569 0.00000 0.00000 0.00000 0.00000 2.74568 R16 2.74981 0.00000 0.00000 0.00000 0.00000 2.74981 R17 2.06960 0.00000 0.00000 -0.00002 -0.00002 2.06959 R18 2.06899 0.00000 0.00000 -0.00001 -0.00001 2.06898 R19 2.06910 0.00000 0.00000 0.00001 0.00001 2.06911 R20 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 R21 2.06970 0.00000 0.00000 0.00000 0.00000 2.06971 R22 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 A1 2.26548 0.00000 0.00000 0.00000 0.00000 2.26548 A2 2.19973 0.00000 0.00000 0.00001 0.00001 2.19974 A3 1.81195 0.00000 0.00000 -0.00001 -0.00001 1.81193 A4 2.26870 0.00000 0.00000 -0.00004 -0.00004 2.26867 A5 1.80006 0.00000 0.00000 0.00004 0.00004 1.80010 A6 2.20882 0.00000 0.00000 0.00000 0.00000 2.20882 A7 2.13346 0.00000 0.00000 -0.00004 -0.00004 2.13341 A8 1.30337 0.00000 0.00000 -0.00002 -0.00002 1.30335 A9 2.09493 0.00000 0.00000 0.00006 0.00006 2.09499 A10 1.48917 0.00000 0.00000 0.00001 0.00001 1.48918 A11 1.99303 0.00000 0.00000 0.00000 0.00000 1.99302 A12 2.27780 0.00000 0.00000 -0.00004 -0.00004 2.27777 A13 1.29459 0.00000 0.00000 0.00001 0.00001 1.29460 A14 2.09419 0.00000 0.00000 -0.00001 -0.00001 2.09418 A15 2.17566 0.00000 0.00000 0.00002 0.00002 2.17568 A16 2.19123 0.00000 0.00000 -0.00002 -0.00002 2.19121 A17 1.57218 0.00000 0.00000 0.00002 0.00002 1.57220 A18 1.96117 0.00000 0.00000 -0.00001 -0.00001 1.96116 A19 2.26719 0.00000 0.00000 -0.00002 -0.00002 2.26717 A20 1.88566 0.00000 0.00000 0.00003 0.00003 1.88570 A21 2.13032 0.00000 0.00000 -0.00001 -0.00001 2.13031 A22 2.22299 0.00000 0.00000 0.00000 0.00000 2.22299 A23 1.92302 0.00000 0.00000 0.00000 0.00000 1.92301 A24 2.13567 0.00000 0.00000 0.00000 0.00000 2.13567 A25 2.04132 0.00000 0.00000 -0.00005 -0.00005 2.04127 A26 2.03447 0.00000 0.00000 0.00001 0.00001 2.03448 A27 1.92906 0.00000 0.00000 -0.00012 -0.00012 1.92894 A28 1.88977 0.00000 0.00000 0.00018 0.00018 1.88995 A29 1.79375 0.00000 0.00000 -0.00008 -0.00008 1.79368 A30 1.93627 0.00000 0.00000 -0.00002 -0.00002 1.93625 A31 1.95642 0.00000 0.00000 0.00002 0.00002 1.95644 A32 1.95271 0.00000 0.00000 0.00002 0.00002 1.95273 A33 1.79414 0.00000 0.00000 0.00001 0.00001 1.79415 A34 1.93508 0.00000 0.00000 0.00002 0.00002 1.93510 A35 1.87607 0.00000 0.00000 -0.00003 -0.00003 1.87604 A36 1.95644 0.00000 0.00000 -0.00001 -0.00001 1.95644 A37 1.95331 0.00000 0.00000 0.00001 0.00001 1.95332 A38 1.94200 0.00000 0.00000 0.00000 0.00000 1.94199 D1 0.58971 0.00000 0.00000 0.00001 0.00001 0.58972 D2 -2.66158 0.00000 0.00000 0.00000 0.00000 -2.66158 D3 -2.66613 0.00000 0.00000 -0.00001 -0.00001 -2.66614 D4 0.36577 0.00000 0.00000 -0.00002 -0.00002 0.36574 D5 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 D6 0.65246 0.00000 0.00000 0.00002 0.00002 0.65248 D7 -2.12110 0.00000 0.00000 0.00002 0.00002 -2.12108 D8 -0.24634 0.00000 0.00000 0.00002 0.00002 -0.24632 D9 -2.38061 0.00000 0.00000 0.00004 0.00004 -2.38057 D10 1.12901 0.00000 0.00000 0.00004 0.00004 1.12905 D11 1.04936 0.00000 0.00000 0.00003 0.00003 1.04939 D12 -0.24519 0.00000 0.00000 0.00002 0.00002 -0.24518 D13 -2.48416 0.00000 0.00000 0.00006 0.00006 -2.48409 D14 -2.19685 0.00000 0.00000 0.00001 0.00001 -2.19683 D15 2.79179 0.00000 0.00000 0.00000 0.00000 2.79179 D16 0.55282 0.00000 0.00000 0.00005 0.00005 0.55287 D17 0.24188 0.00000 0.00000 -0.00002 -0.00002 0.24186 D18 2.26379 0.00000 0.00000 -0.00003 -0.00003 2.26376 D19 -1.96080 0.00000 0.00000 -0.00004 -0.00004 -1.96083 D20 -1.94441 0.00000 0.00000 0.00003 0.00003 -1.94439 D21 0.07750 0.00000 0.00000 0.00001 0.00001 0.07751 D22 2.13610 0.00000 0.00000 0.00001 0.00001 2.13611 D23 2.27767 0.00000 0.00000 0.00004 0.00004 2.27771 D24 -1.98360 0.00000 0.00000 0.00002 0.00002 -1.98358 D25 0.07500 0.00000 0.00000 0.00002 0.00002 0.07502 D26 0.38520 0.00000 0.00000 0.00042 0.00042 0.38563 D27 -2.76049 0.00000 0.00000 0.00043 0.00043 -2.76006 D28 -3.11843 0.00000 0.00000 0.00044 0.00044 -3.11799 D29 0.01906 0.00000 0.00000 0.00045 0.00045 0.01951 D30 -1.27814 0.00000 0.00000 0.00042 0.00042 -1.27772 D31 1.85935 0.00000 0.00000 0.00043 0.00043 1.85978 D32 -2.82231 0.00000 0.00000 0.00004 0.00004 -2.82226 D33 0.37765 0.00000 0.00000 0.00006 0.00006 0.37771 D34 -1.58842 0.00000 0.00000 0.00006 0.00006 -1.58836 D35 1.61154 0.00000 0.00000 0.00008 0.00008 1.61162 D36 0.66297 0.00000 0.00000 0.00005 0.00005 0.66302 D37 -2.42025 0.00000 0.00000 0.00006 0.00006 -2.42019 D38 -3.07756 0.00000 0.00000 -0.00025 -0.00025 -3.07780 D39 0.06033 0.00000 0.00000 -0.00024 -0.00024 0.06009 D40 -3.02639 0.00000 0.00000 0.00006 0.00006 -3.02633 D41 0.17012 0.00000 0.00000 0.00008 0.00008 0.17020 D42 -0.77007 0.00000 0.00000 -0.00282 -0.00282 -0.77289 D43 1.35409 0.00000 0.00000 -0.00280 -0.00280 1.35128 D44 -2.86068 0.00000 0.00000 -0.00274 -0.00274 -2.86342 D45 -2.78529 0.00000 0.00000 0.00034 0.00034 -2.78495 D46 -0.69155 0.00000 0.00000 0.00035 0.00035 -0.69120 D47 1.43453 0.00000 0.00000 0.00034 0.00034 1.43487 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004917 0.001800 NO RMS Displacement 0.000874 0.001200 YES Predicted change in Energy=-6.309660D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151907 2.219415 0.711664 2 1 0 -1.797733 3.035023 0.984913 3 6 0 0.034069 1.792014 1.292660 4 1 0 0.341369 1.800095 2.325066 5 6 0 0.725450 1.184789 0.207364 6 1 0 0.998078 1.741191 -0.696768 7 6 0 -1.265624 1.416854 -0.458986 8 1 0 -1.570875 1.872249 -1.407625 9 6 0 1.530308 -0.042527 0.432418 10 6 0 -1.439770 -0.056017 -0.458173 11 8 0 1.457511 -0.866885 1.313824 12 8 0 -1.240606 -0.820176 -1.376250 13 8 0 2.454576 -0.139113 -0.584598 14 8 0 -1.949211 -0.472981 0.749685 15 6 0 3.296913 -1.322895 -0.598854 16 1 0 3.665970 -1.543602 0.408370 17 1 0 2.708568 -2.158448 -0.991813 18 1 0 4.104969 -1.036764 -1.280060 19 6 0 -2.036949 -1.910509 0.957619 20 1 0 -2.778814 -1.994874 1.757780 21 1 0 -2.358856 -2.418294 0.042149 22 1 0 -1.047461 -2.258131 1.278447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075626 0.000000 3 C 1.388080 2.235012 0.000000 4 H 2.238028 2.810128 1.077200 0.000000 5 C 2.202099 3.224035 1.422884 2.238478 0.000000 6 H 2.614348 3.509788 2.211272 3.092930 1.096068 7 C 1.423888 2.233037 2.213190 3.237321 2.112404 8 H 2.188023 2.669784 3.142264 4.194623 2.890311 9 C 3.519750 4.566445 2.518787 2.896713 1.484840 10 C 2.574680 3.430039 2.941570 3.789991 2.582773 11 O 4.086185 5.092120 3.016020 3.062868 2.443263 12 O 3.688681 4.555002 3.946063 4.802937 3.223833 13 O 4.499964 5.533592 3.621078 4.085623 2.317282 14 O 2.808226 3.519143 3.059154 3.591024 3.193137 15 C 5.835873 6.888772 4.891486 5.199770 3.681152 16 H 6.120802 7.151801 5.009891 5.089892 4.016363 17 H 6.080360 7.154462 5.289415 5.681142 4.067924 18 H 6.496492 7.520069 5.585078 5.933749 4.309161 19 C 4.230847 4.951389 4.255589 4.614638 4.215993 20 H 4.636962 5.182635 4.740165 4.945618 4.979348 21 H 4.838731 5.562583 5.001655 5.504337 4.745782 22 H 4.514484 5.354115 4.192085 4.415139 4.017976 6 7 8 9 10 6 H 0.000000 7 C 2.299147 0.000000 8 H 2.668709 1.095663 0.000000 9 C 2.177150 3.277443 4.082825 0.000000 10 C 3.038089 1.483131 2.153336 3.100758 0.000000 11 O 3.325000 3.971622 4.907164 1.209025 3.491664 12 O 3.469006 2.417913 2.712787 3.399116 1.210979 13 O 2.381074 4.034439 4.574626 1.377652 3.897284 14 O 3.959961 2.345134 3.208929 3.520370 1.375613 15 C 3.831821 5.323770 5.878640 2.413246 4.905194 16 H 4.373653 5.816977 6.510792 2.610528 5.388170 17 H 4.268490 5.372233 5.893474 2.809600 4.681206 18 H 4.208329 5.961348 6.379172 3.248071 5.690473 19 C 5.028250 3.697710 4.485628 4.060852 2.408367 20 H 5.852170 4.340931 5.141356 4.912919 3.234603 21 H 5.395954 4.019285 4.596903 4.574077 2.583678 22 H 4.907166 4.070846 4.954692 3.502793 2.831795 11 12 13 14 15 11 O 0.000000 12 O 3.810317 0.000000 13 O 2.264465 3.839914 0.000000 14 O 3.475510 2.267656 4.613580 0.000000 15 C 2.692523 4.630999 1.452953 5.482949 0.000000 16 H 2.480944 5.270930 2.103818 5.726516 1.095177 17 H 2.923908 4.187450 2.075584 5.250573 1.094859 18 H 3.710273 5.350826 2.003307 6.410211 1.094928 19 C 3.664326 2.696281 5.068538 1.455136 5.587305 20 H 4.406348 3.683496 6.026521 2.005157 6.551315 21 H 4.311459 2.411704 5.362519 2.110133 5.796421 22 H 2.865607 3.025299 4.497271 2.068696 4.824159 16 17 18 19 20 16 H 0.000000 17 H 1.804208 0.000000 18 H 1.816700 1.814166 0.000000 19 C 5.741043 5.136311 6.594982 0.000000 20 H 6.599984 6.139900 7.585045 1.094413 0.000000 21 H 6.098994 5.178357 6.740764 1.095242 1.816326 22 H 4.846031 4.389963 5.880921 1.096749 1.815667 21 22 21 H 0.000000 22 H 1.809376 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.673002 1.989672 -0.170047 2 1 0 2.487084 2.682081 -0.291762 3 6 0 0.495998 1.865654 -0.895337 4 1 0 0.307178 2.033907 -1.942428 5 6 0 -0.409237 1.307723 0.050106 6 1 0 -0.665805 1.818125 0.985535 7 6 0 1.507511 1.072153 0.906164 8 1 0 1.791126 1.364282 1.923366 9 6 0 -1.403731 0.293398 -0.382183 10 6 0 1.398240 -0.398805 0.751180 11 8 0 -1.395448 -0.440527 -1.342926 12 8 0 0.961446 -1.192129 1.555118 13 8 0 -2.432190 0.286497 0.534413 14 8 0 1.944651 -0.791465 -0.448638 15 6 0 -3.480415 -0.700823 0.340772 16 1 0 -3.775580 -0.745734 -0.712924 17 1 0 -3.106321 -1.670853 0.684006 18 1 0 -4.287205 -0.325574 0.978852 19 6 0 1.779728 -2.190837 -0.811932 20 1 0 2.572803 -2.344707 -1.550237 21 1 0 1.900447 -2.838073 0.063320 22 1 0 0.782025 -2.301271 -1.253804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2839414 0.7342403 0.6107941 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8309412509 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 0.000000 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150584717705 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9962 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 0.000005997 -0.000002676 0.000000636 2 1 0.000000030 -0.000000401 -0.000000021 3 6 -0.000003767 0.000000149 -0.000001288 4 1 0.000000000 0.000000057 0.000000080 5 6 -0.000004951 0.000001451 -0.000000260 6 1 0.000001075 0.000000349 0.000000201 7 6 0.000001659 -0.000000136 -0.000000225 8 1 0.000000373 0.000000264 -0.000000225 9 6 0.000000743 0.000001654 -0.000001109 10 6 -0.000000959 -0.000000146 0.000001789 11 8 -0.000000766 -0.000000586 0.000000649 12 8 0.000000542 0.000000126 -0.000000339 13 8 -0.000001828 0.000000028 0.000001491 14 8 0.000001266 0.000000281 -0.000000404 15 6 0.000001106 0.000000545 -0.000000760 16 1 -0.000000483 0.000000676 -0.000000404 17 1 -0.000000202 -0.000000682 -0.000000142 18 1 0.000000391 -0.000000992 -0.000000076 19 6 -0.000001071 -0.000000180 -0.000000172 20 1 -0.000000124 -0.000000450 0.000000006 21 1 0.000000042 0.000000375 0.000000265 22 1 0.000000928 0.000000294 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005997 RMS 0.000001325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004571 RMS 0.000000874 Search for a saddle point. Step number 45 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 28 29 31 32 33 34 36 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07486 0.00025 0.00075 0.00108 0.00417 Eigenvalues --- 0.00887 0.01169 0.01298 0.01433 0.01535 Eigenvalues --- 0.01902 0.02569 0.03292 0.03671 0.03792 Eigenvalues --- 0.04164 0.04369 0.05132 0.06005 0.06008 Eigenvalues --- 0.06035 0.06053 0.06205 0.08212 0.08353 Eigenvalues --- 0.08747 0.11309 0.11389 0.13082 0.13527 Eigenvalues --- 0.13725 0.14279 0.14379 0.14841 0.15165 Eigenvalues --- 0.16996 0.18112 0.21769 0.22043 0.25623 Eigenvalues --- 0.25877 0.25951 0.26221 0.26299 0.26347 Eigenvalues --- 0.26802 0.27152 0.27701 0.27716 0.29307 Eigenvalues --- 0.35429 0.36562 0.37110 0.42683 0.44207 Eigenvalues --- 0.50569 0.50822 0.61113 0.91157 0.91685 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.64604 0.28933 0.26242 0.23307 0.21589 A12 D13 D9 D34 A8 1 -0.13803 0.13036 0.13019 0.13013 0.12985 RFO step: Lambda0=1.003763045D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029875 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R2 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R3 2.69076 0.00000 0.00000 0.00000 0.00000 2.69076 R4 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R5 2.68886 0.00000 0.00000 0.00000 0.00000 2.68886 R6 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R7 3.99187 0.00000 0.00000 -0.00001 -0.00001 3.99186 R8 2.80594 0.00000 0.00000 0.00000 0.00000 2.80594 R9 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R10 2.80271 0.00000 0.00000 0.00000 0.00000 2.80271 R11 2.28473 0.00000 0.00000 0.00000 0.00000 2.28473 R12 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R13 2.28842 0.00000 0.00000 0.00000 0.00000 2.28842 R14 2.59953 0.00000 0.00000 0.00000 0.00000 2.59953 R15 2.74568 0.00000 0.00000 0.00000 0.00000 2.74568 R16 2.74981 0.00000 0.00000 0.00000 0.00000 2.74981 R17 2.06959 0.00000 0.00000 -0.00001 -0.00001 2.06958 R18 2.06898 0.00000 0.00000 0.00000 0.00000 2.06899 R19 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R20 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 R21 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 R22 2.07255 0.00000 0.00000 0.00000 0.00000 2.07256 A1 2.26548 0.00000 0.00000 0.00000 0.00000 2.26548 A2 2.19974 0.00000 0.00000 0.00000 0.00000 2.19974 A3 1.81193 0.00000 0.00000 0.00001 0.00001 1.81194 A4 2.26867 0.00000 0.00000 0.00001 0.00001 2.26867 A5 1.80010 0.00000 0.00000 -0.00001 -0.00001 1.80009 A6 2.20882 0.00000 0.00000 0.00000 0.00000 2.20883 A7 2.13341 0.00000 0.00000 0.00002 0.00002 2.13343 A8 1.30335 0.00000 0.00000 0.00001 0.00001 1.30335 A9 2.09499 0.00000 0.00000 -0.00001 -0.00001 2.09498 A10 1.48918 0.00000 0.00000 0.00001 0.00001 1.48918 A11 1.99302 0.00000 0.00000 -0.00001 -0.00001 1.99302 A12 2.27777 0.00000 0.00000 0.00000 0.00000 2.27777 A13 1.29460 0.00000 0.00000 -0.00001 -0.00001 1.29459 A14 2.09418 0.00000 0.00000 0.00001 0.00001 2.09418 A15 2.17568 0.00000 0.00000 -0.00001 -0.00001 2.17567 A16 2.19121 0.00000 0.00000 0.00001 0.00001 2.19122 A17 1.57220 0.00000 0.00000 -0.00001 -0.00001 1.57219 A18 1.96116 0.00000 0.00000 0.00001 0.00001 1.96116 A19 2.26717 0.00000 0.00000 0.00001 0.00001 2.26718 A20 1.88570 0.00000 0.00000 0.00000 0.00000 1.88569 A21 2.13031 0.00000 0.00000 0.00000 0.00000 2.13031 A22 2.22299 0.00000 0.00000 0.00000 0.00000 2.22299 A23 1.92301 0.00000 0.00000 0.00000 0.00000 1.92302 A24 2.13567 0.00000 0.00000 0.00000 0.00000 2.13568 A25 2.04127 0.00000 0.00000 -0.00001 -0.00001 2.04126 A26 2.03448 0.00000 0.00000 0.00000 0.00000 2.03448 A27 1.92894 0.00000 0.00000 -0.00005 -0.00005 1.92889 A28 1.88995 0.00000 0.00000 0.00006 0.00006 1.89002 A29 1.79368 0.00000 0.00000 -0.00001 -0.00001 1.79366 A30 1.93625 0.00000 0.00000 -0.00001 -0.00001 1.93625 A31 1.95644 0.00000 0.00000 0.00001 0.00001 1.95645 A32 1.95273 0.00000 0.00000 -0.00001 -0.00001 1.95272 A33 1.79415 0.00000 0.00000 0.00001 0.00001 1.79416 A34 1.93510 0.00000 0.00000 0.00000 0.00000 1.93510 A35 1.87604 0.00000 0.00000 -0.00001 -0.00001 1.87603 A36 1.95644 0.00000 0.00000 0.00000 0.00000 1.95643 A37 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A38 1.94199 0.00000 0.00000 0.00000 0.00000 1.94200 D1 0.58972 0.00000 0.00000 0.00001 0.00001 0.58973 D2 -2.66158 0.00000 0.00000 0.00001 0.00001 -2.66157 D3 -2.66614 0.00000 0.00000 0.00002 0.00002 -2.66613 D4 0.36574 0.00000 0.00000 0.00002 0.00002 0.36576 D5 2.78673 0.00000 0.00000 0.00000 0.00000 2.78673 D6 0.65248 0.00000 0.00000 -0.00001 -0.00001 0.65247 D7 -2.12108 0.00000 0.00000 -0.00002 -0.00002 -2.12110 D8 -0.24632 0.00000 0.00000 -0.00001 -0.00001 -0.24633 D9 -2.38057 0.00000 0.00000 -0.00002 -0.00002 -2.38059 D10 1.12905 0.00000 0.00000 -0.00003 -0.00003 1.12902 D11 1.04939 0.00000 0.00000 0.00000 0.00000 1.04938 D12 -0.24518 0.00000 0.00000 -0.00001 -0.00001 -0.24519 D13 -2.48409 0.00000 0.00000 -0.00001 -0.00001 -2.48411 D14 -2.19683 0.00000 0.00000 0.00000 0.00000 -2.19684 D15 2.79179 0.00000 0.00000 -0.00001 -0.00001 2.79178 D16 0.55287 0.00000 0.00000 -0.00001 -0.00001 0.55286 D17 0.24186 0.00000 0.00000 0.00001 0.00001 0.24187 D18 2.26376 0.00000 0.00000 0.00002 0.00002 2.26378 D19 -1.96083 0.00000 0.00000 0.00002 0.00002 -1.96081 D20 -1.94439 0.00000 0.00000 0.00000 0.00000 -1.94439 D21 0.07751 0.00000 0.00000 0.00000 0.00000 0.07752 D22 2.13611 0.00000 0.00000 0.00001 0.00001 2.13611 D23 2.27771 0.00000 0.00000 0.00000 0.00000 2.27771 D24 -1.98358 0.00000 0.00000 0.00001 0.00001 -1.98357 D25 0.07502 0.00000 0.00000 0.00001 0.00001 0.07502 D26 0.38563 0.00000 0.00000 -0.00008 -0.00008 0.38555 D27 -2.76006 0.00000 0.00000 -0.00011 -0.00011 -2.76017 D28 -3.11799 0.00000 0.00000 -0.00008 -0.00008 -3.11807 D29 0.01951 0.00000 0.00000 -0.00011 -0.00011 0.01939 D30 -1.27772 0.00000 0.00000 -0.00008 -0.00008 -1.27779 D31 1.85978 0.00000 0.00000 -0.00011 -0.00011 1.85967 D32 -2.82226 0.00000 0.00000 -0.00004 -0.00004 -2.82230 D33 0.37771 0.00000 0.00000 -0.00005 -0.00005 0.37766 D34 -1.58836 0.00000 0.00000 -0.00005 -0.00005 -1.58841 D35 1.61162 0.00000 0.00000 -0.00007 -0.00007 1.61155 D36 0.66302 0.00000 0.00000 -0.00005 -0.00005 0.66298 D37 -2.42019 0.00000 0.00000 -0.00006 -0.00006 -2.42025 D38 -3.07780 0.00000 0.00000 0.00002 0.00002 -3.07778 D39 0.06009 0.00000 0.00000 -0.00001 -0.00001 0.06008 D40 -3.02633 0.00000 0.00000 0.00003 0.00003 -3.02629 D41 0.17020 0.00000 0.00000 0.00002 0.00002 0.17022 D42 -0.77289 0.00000 0.00000 -0.00082 -0.00082 -0.77371 D43 1.35128 0.00000 0.00000 -0.00081 -0.00081 1.35047 D44 -2.86342 0.00000 0.00000 -0.00080 -0.00080 -2.86422 D45 -2.78495 0.00000 0.00000 0.00005 0.00005 -2.78490 D46 -0.69120 0.00000 0.00000 0.00005 0.00005 -0.69115 D47 1.43487 0.00000 0.00000 0.00005 0.00005 1.43492 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001631 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-6.240352D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3881 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4239 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0772 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4229 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0961 -DE/DX = 0.0 ! ! R7 R(5,7) 2.1124 -DE/DX = 0.0 ! ! R8 R(5,9) 1.4848 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0957 -DE/DX = 0.0 ! ! R10 R(7,10) 1.4831 -DE/DX = 0.0 ! ! R11 R(9,11) 1.209 -DE/DX = 0.0 ! ! R12 R(9,13) 1.3777 -DE/DX = 0.0 ! ! R13 R(10,12) 1.211 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3756 -DE/DX = 0.0 ! ! R15 R(13,15) 1.453 -DE/DX = 0.0 ! ! R16 R(14,19) 1.4551 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0952 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0949 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0949 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0944 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0952 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,3) 129.8025 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.0359 -DE/DX = 0.0 ! ! A3 A(3,1,7) 103.8161 -DE/DX = 0.0 ! ! A4 A(1,3,4) 129.9849 -DE/DX = 0.0 ! ! A5 A(1,3,5) 103.1382 -DE/DX = 0.0 ! ! A6 A(4,3,5) 126.5562 -DE/DX = 0.0 ! ! A7 A(3,5,6) 122.2355 -DE/DX = 0.0 ! ! A8 A(3,5,7) 74.6764 -DE/DX = 0.0 ! ! A9 A(3,5,9) 120.0342 -DE/DX = 0.0 ! ! A10 A(6,5,7) 85.3235 -DE/DX = 0.0 ! ! A11 A(6,5,9) 114.1919 -DE/DX = 0.0 ! ! A12 A(7,5,9) 130.5064 -DE/DX = 0.0 ! ! A13 A(1,7,5) 74.175 -DE/DX = 0.0 ! ! A14 A(1,7,8) 119.9874 -DE/DX = 0.0 ! ! A15 A(1,7,10) 124.6574 -DE/DX = 0.0 ! ! A16 A(5,7,8) 125.5474 -DE/DX = 0.0 ! ! A17 A(5,7,10) 90.0803 -DE/DX = 0.0 ! ! A18 A(8,7,10) 112.3659 -DE/DX = 0.0 ! ! A19 A(5,9,11) 129.8994 -DE/DX = 0.0 ! ! A20 A(5,9,13) 108.0424 -DE/DX = 0.0 ! ! A21 A(11,9,13) 122.0578 -DE/DX = 0.0 ! ! A22 A(7,10,12) 127.3682 -DE/DX = 0.0 ! ! A23 A(7,10,14) 110.1806 -DE/DX = 0.0 ! ! A24 A(12,10,14) 122.365 -DE/DX = 0.0 ! ! A25 A(9,13,15) 116.9564 -DE/DX = 0.0 ! ! A26 A(10,14,19) 116.567 -DE/DX = 0.0 ! ! A27 A(13,15,16) 110.5198 -DE/DX = 0.0 ! ! A28 A(13,15,17) 108.2862 -DE/DX = 0.0 ! ! A29 A(13,15,18) 102.7702 -DE/DX = 0.0 ! ! A30 A(16,15,17) 110.9392 -DE/DX = 0.0 ! ! A31 A(16,15,18) 112.0955 -DE/DX = 0.0 ! ! A32 A(17,15,18) 111.8831 -DE/DX = 0.0 ! ! A33 A(14,19,20) 102.7973 -DE/DX = 0.0 ! ! A34 A(14,19,21) 110.873 -DE/DX = 0.0 ! ! A35 A(14,19,22) 107.4891 -DE/DX = 0.0 ! ! A36 A(20,19,21) 112.0955 -DE/DX = 0.0 ! ! A37 A(20,19,22) 111.9169 -DE/DX = 0.0 ! ! A38 A(21,19,22) 111.268 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 33.7885 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -152.4973 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -152.7587 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 20.9555 -DE/DX = 0.0 ! ! D5 D(2,1,7,5) 159.668 -DE/DX = 0.0 ! ! D6 D(2,1,7,8) 37.3844 -DE/DX = 0.0 ! ! D7 D(2,1,7,10) -121.5289 -DE/DX = 0.0 ! ! D8 D(3,1,7,5) -14.1132 -DE/DX = 0.0 ! ! D9 D(3,1,7,8) -136.3967 -DE/DX = 0.0 ! ! D10 D(3,1,7,10) 64.6899 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 60.1256 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) -14.0475 -DE/DX = 0.0 ! ! D13 D(1,3,5,9) -142.3281 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -125.8692 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) 159.9577 -DE/DX = 0.0 ! ! D16 D(4,3,5,9) 31.6771 -DE/DX = 0.0 ! ! D17 D(3,5,7,1) 13.8574 -DE/DX = 0.0 ! ! D18 D(3,5,7,8) 129.7038 -DE/DX = 0.0 ! ! D19 D(3,5,7,10) -112.3474 -DE/DX = 0.0 ! ! D20 D(6,5,7,1) -111.4052 -DE/DX = 0.0 ! ! D21 D(6,5,7,8) 4.4412 -DE/DX = 0.0 ! ! D22 D(6,5,7,10) 122.39 -DE/DX = 0.0 ! ! D23 D(9,5,7,1) 130.503 -DE/DX = 0.0 ! ! D24 D(9,5,7,8) -113.6506 -DE/DX = 0.0 ! ! D25 D(9,5,7,10) 4.2982 -DE/DX = 0.0 ! ! D26 D(3,5,9,11) 22.0947 -DE/DX = 0.0 ! ! D27 D(3,5,9,13) -158.1398 -DE/DX = 0.0 ! ! D28 D(6,5,9,11) -178.6478 -DE/DX = 0.0 ! ! D29 D(6,5,9,13) 1.1177 -DE/DX = 0.0 ! ! D30 D(7,5,9,11) -73.2079 -DE/DX = 0.0 ! ! D31 D(7,5,9,13) 106.5576 -DE/DX = 0.0 ! ! D32 D(1,7,10,12) -161.7037 -DE/DX = 0.0 ! ! D33 D(1,7,10,14) 21.6413 -DE/DX = 0.0 ! ! D34 D(5,7,10,12) -91.0061 -DE/DX = 0.0 ! ! D35 D(5,7,10,14) 92.3389 -DE/DX = 0.0 ! ! D36 D(8,7,10,12) 37.9884 -DE/DX = 0.0 ! ! D37 D(8,7,10,14) -138.6665 -DE/DX = 0.0 ! ! D38 D(5,9,13,15) -176.3451 -DE/DX = 0.0 ! ! D39 D(11,9,13,15) 3.4426 -DE/DX = 0.0 ! ! D40 D(7,10,14,19) -173.3957 -DE/DX = 0.0 ! ! D41 D(12,10,14,19) 9.7515 -DE/DX = 0.0 ! ! D42 D(9,13,15,16) -44.2834 -DE/DX = 0.0 ! ! D43 D(9,13,15,17) 77.4229 -DE/DX = 0.0 ! ! D44 D(9,13,15,18) -164.062 -DE/DX = 0.0 ! ! D45 D(10,14,19,20) -159.566 -DE/DX = 0.0 ! ! D46 D(10,14,19,21) -39.6029 -DE/DX = 0.0 ! ! D47 D(10,14,19,22) 82.2119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151907 2.219415 0.711664 2 1 0 -1.797733 3.035023 0.984913 3 6 0 0.034069 1.792014 1.292660 4 1 0 0.341369 1.800095 2.325066 5 6 0 0.725450 1.184789 0.207364 6 1 0 0.998078 1.741191 -0.696768 7 6 0 -1.265624 1.416854 -0.458986 8 1 0 -1.570875 1.872249 -1.407625 9 6 0 1.530308 -0.042527 0.432418 10 6 0 -1.439770 -0.056017 -0.458173 11 8 0 1.457511 -0.866885 1.313824 12 8 0 -1.240606 -0.820176 -1.376250 13 8 0 2.454576 -0.139113 -0.584598 14 8 0 -1.949211 -0.472981 0.749685 15 6 0 3.296913 -1.322895 -0.598854 16 1 0 3.665970 -1.543602 0.408370 17 1 0 2.708568 -2.158448 -0.991813 18 1 0 4.104969 -1.036764 -1.280060 19 6 0 -2.036949 -1.910509 0.957619 20 1 0 -2.778814 -1.994874 1.757780 21 1 0 -2.358856 -2.418294 0.042149 22 1 0 -1.047461 -2.258131 1.278447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075626 0.000000 3 C 1.388080 2.235012 0.000000 4 H 2.238028 2.810128 1.077200 0.000000 5 C 2.202099 3.224035 1.422884 2.238478 0.000000 6 H 2.614348 3.509788 2.211272 3.092930 1.096068 7 C 1.423888 2.233037 2.213190 3.237321 2.112404 8 H 2.188023 2.669784 3.142264 4.194623 2.890311 9 C 3.519750 4.566445 2.518787 2.896713 1.484840 10 C 2.574680 3.430039 2.941570 3.789991 2.582773 11 O 4.086185 5.092120 3.016020 3.062868 2.443263 12 O 3.688681 4.555002 3.946063 4.802937 3.223833 13 O 4.499964 5.533592 3.621078 4.085623 2.317282 14 O 2.808226 3.519143 3.059154 3.591024 3.193137 15 C 5.835873 6.888772 4.891486 5.199770 3.681152 16 H 6.120802 7.151801 5.009891 5.089892 4.016363 17 H 6.080360 7.154462 5.289415 5.681142 4.067924 18 H 6.496492 7.520069 5.585078 5.933749 4.309161 19 C 4.230847 4.951389 4.255589 4.614638 4.215993 20 H 4.636962 5.182635 4.740165 4.945618 4.979348 21 H 4.838731 5.562583 5.001655 5.504337 4.745782 22 H 4.514484 5.354115 4.192085 4.415139 4.017976 6 7 8 9 10 6 H 0.000000 7 C 2.299147 0.000000 8 H 2.668709 1.095663 0.000000 9 C 2.177150 3.277443 4.082825 0.000000 10 C 3.038089 1.483131 2.153336 3.100758 0.000000 11 O 3.325000 3.971622 4.907164 1.209025 3.491664 12 O 3.469006 2.417913 2.712787 3.399116 1.210979 13 O 2.381074 4.034439 4.574626 1.377652 3.897284 14 O 3.959961 2.345134 3.208929 3.520370 1.375613 15 C 3.831821 5.323770 5.878640 2.413246 4.905194 16 H 4.373653 5.816977 6.510792 2.610528 5.388170 17 H 4.268490 5.372233 5.893474 2.809600 4.681206 18 H 4.208329 5.961348 6.379172 3.248071 5.690473 19 C 5.028250 3.697710 4.485628 4.060852 2.408367 20 H 5.852170 4.340931 5.141356 4.912919 3.234603 21 H 5.395954 4.019285 4.596903 4.574077 2.583678 22 H 4.907166 4.070846 4.954692 3.502793 2.831795 11 12 13 14 15 11 O 0.000000 12 O 3.810317 0.000000 13 O 2.264465 3.839914 0.000000 14 O 3.475510 2.267656 4.613580 0.000000 15 C 2.692523 4.630999 1.452953 5.482949 0.000000 16 H 2.480944 5.270930 2.103818 5.726516 1.095177 17 H 2.923908 4.187450 2.075584 5.250573 1.094859 18 H 3.710273 5.350826 2.003307 6.410211 1.094928 19 C 3.664326 2.696281 5.068538 1.455136 5.587305 20 H 4.406348 3.683496 6.026521 2.005157 6.551315 21 H 4.311459 2.411704 5.362519 2.110133 5.796421 22 H 2.865607 3.025299 4.497271 2.068696 4.824159 16 17 18 19 20 16 H 0.000000 17 H 1.804208 0.000000 18 H 1.816700 1.814166 0.000000 19 C 5.741043 5.136311 6.594982 0.000000 20 H 6.599984 6.139900 7.585045 1.094413 0.000000 21 H 6.098994 5.178357 6.740764 1.095242 1.816326 22 H 4.846031 4.389963 5.880921 1.096749 1.815667 21 22 21 H 0.000000 22 H 1.809376 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.673002 1.989672 -0.170047 2 1 0 2.487084 2.682081 -0.291762 3 6 0 0.495998 1.865654 -0.895337 4 1 0 0.307178 2.033907 -1.942428 5 6 0 -0.409237 1.307723 0.050106 6 1 0 -0.665805 1.818125 0.985535 7 6 0 1.507511 1.072153 0.906164 8 1 0 1.791126 1.364282 1.923366 9 6 0 -1.403731 0.293398 -0.382183 10 6 0 1.398240 -0.398805 0.751180 11 8 0 -1.395448 -0.440527 -1.342926 12 8 0 0.961446 -1.192129 1.555118 13 8 0 -2.432190 0.286497 0.534413 14 8 0 1.944651 -0.791465 -0.448638 15 6 0 -3.480415 -0.700823 0.340772 16 1 0 -3.775580 -0.745734 -0.712924 17 1 0 -3.106321 -1.670853 0.684006 18 1 0 -4.287205 -0.325574 0.978852 19 6 0 1.779728 -2.190837 -0.811932 20 1 0 2.572803 -2.344707 -1.550237 21 1 0 1.900447 -2.838073 0.063320 22 1 0 0.782025 -2.301271 -1.253804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2839414 0.7342403 0.6107941 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18424 -1.17956 -1.13065 -1.12292 -1.11285 Alpha occ. eigenvalues -- -0.99157 -0.96272 -0.90415 -0.87440 -0.79649 Alpha occ. eigenvalues -- -0.75817 -0.70558 -0.66478 -0.64270 -0.63545 Alpha occ. eigenvalues -- -0.61610 -0.60976 -0.60112 -0.58028 -0.55331 Alpha occ. eigenvalues -- -0.53451 -0.52678 -0.52484 -0.51034 -0.50775 Alpha occ. eigenvalues -- -0.48060 -0.47695 -0.42412 -0.41774 -0.41268 Alpha occ. eigenvalues -- -0.40874 -0.38529 -0.37914 Alpha virt. eigenvalues -- -0.05385 -0.00356 0.03171 0.03831 0.04516 Alpha virt. eigenvalues -- 0.05071 0.10542 0.10890 0.12432 0.12931 Alpha virt. eigenvalues -- 0.13172 0.14279 0.15947 0.16828 0.17533 Alpha virt. eigenvalues -- 0.18559 0.18735 0.19211 0.19379 0.19809 Alpha virt. eigenvalues -- 0.19881 0.19914 0.20419 0.20811 0.21371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127459 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.830348 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.075612 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826590 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.246047 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.801180 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.198234 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.822523 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.390788 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.387261 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.501321 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.515945 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.426820 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.417561 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177982 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847527 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.849922 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843347 19 C 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 H 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 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.181847 0.000000 0.000000 0.000000 20 H 0.000000 0.844582 0.000000 0.000000 21 H 0.000000 0.000000 0.844903 0.000000 22 H 0.000000 0.000000 0.000000 0.842201 Mulliken charges: 1 1 C -0.127459 2 H 0.169652 3 C -0.075612 4 H 0.173410 5 C -0.246047 6 H 0.198820 7 C -0.198234 8 H 0.177477 9 C 0.609212 10 C 0.612739 11 O -0.501321 12 O -0.515945 13 O -0.426820 14 O -0.417561 15 C -0.177982 16 H 0.152473 17 H 0.150078 18 H 0.156653 19 C -0.181847 20 H 0.155418 21 H 0.155097 22 H 0.157799 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042194 3 C 0.097798 5 C -0.047227 7 C -0.020757 9 C 0.609212 10 C 0.612739 11 O -0.501321 12 O -0.515945 13 O -0.426820 14 O -0.417561 15 C 0.281221 19 C 0.286467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1261 Y= 1.7931 Z= -0.3174 Tot= 1.8253 N-N= 4.288309412509D+02 E-N=-7.730989710093D+02 KE=-3.963153857229D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C8H10O4|SL7514|09-Mar-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-1.1519069757,2.2194150352,0.71 16641991|H,-1.7977330545,3.0350229179,0.9849128495|C,0.0340685899,1.79 20137689,1.2926603304|H,0.3413692142,1.8000945848,2.3250659023|C,0.725 4503525,1.1847885386,0.2073639067|H,0.9980776377,1.7411908089,-0.69676 84415|C,-1.265623559,1.4168541435,-0.458986282|H,-1.5708747207,1.87224 85782,-1.4076247588|C,1.5303082013,-0.0425268001,0.432418341|C,-1.4397 696634,-0.0560172187,-0.4581734589|O,1.4575108454,-0.8668851847,1.3138 242119|O,-1.2406063946,-0.8201764161,-1.376250018|O,2.454576486,-0.139 1129696,-0.5845983785|O,-1.9492110502,-0.4729807284,0.7496848842|C,3.2 969127592,-1.3228950286,-0.5988537176|H,3.6659696201,-1.5436019633,0.4 083697552|H,2.7085675992,-2.1584476377,-0.9918130431|H,4.1049690631,-1 .0367640137,-1.280059519|C,-2.0369490813,-1.9105088649,0.9576186592|H, -2.7788136516,-1.9948738379,1.757780285|H,-2.3588558028,-2.4182940071, 0.0421490713|H,-1.0474614148,-2.2581307052,1.2784472216||Version=EM64W -G09RevD.01|State=1-A|HF=-0.1505847|RMSD=7.677e-009|RMSF=1.325e-006|Di pole=0.103247,0.6829752,0.1964583|PG=C01 [X(C8H10O4)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 2 minutes 18.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 10:53:17 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1519069757,2.2194150352,0.7116641991 H,0,-1.7977330545,3.0350229179,0.9849128495 C,0,0.0340685899,1.7920137689,1.2926603304 H,0,0.3413692142,1.8000945848,2.3250659023 C,0,0.7254503525,1.1847885386,0.2073639067 H,0,0.9980776377,1.7411908089,-0.6967684415 C,0,-1.265623559,1.4168541435,-0.458986282 H,0,-1.5708747207,1.8722485782,-1.4076247588 C,0,1.5303082013,-0.0425268001,0.432418341 C,0,-1.4397696634,-0.0560172187,-0.4581734589 O,0,1.4575108454,-0.8668851847,1.3138242119 O,0,-1.2406063946,-0.8201764161,-1.376250018 O,0,2.454576486,-0.1391129696,-0.5845983785 O,0,-1.9492110502,-0.4729807284,0.7496848842 C,0,3.2969127592,-1.3228950286,-0.5988537176 H,0,3.6659696201,-1.5436019633,0.4083697552 H,0,2.7085675992,-2.1584476377,-0.9918130431 H,0,4.1049690631,-1.0367640137,-1.280059519 C,0,-2.0369490813,-1.9105088649,0.9576186592 H,0,-2.7788136516,-1.9948738379,1.757780285 H,0,-2.3588558028,-2.4182940071,0.0421490713 H,0,-1.0474614148,-2.2581307052,1.2784472216 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3881 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4239 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0772 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4229 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0961 calculate D2E/DX2 analytically ! ! R7 R(5,7) 2.1124 calculate D2E/DX2 analytically ! ! R8 R(5,9) 1.4848 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0957 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.4831 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.209 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.3777 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.211 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3756 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.453 calculate D2E/DX2 analytically ! ! R16 R(14,19) 1.4551 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0952 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0949 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.0952 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.0967 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 129.8025 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 126.0359 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 103.8161 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 129.9849 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 103.1382 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 126.5562 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 122.2355 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 74.6764 calculate D2E/DX2 analytically ! ! A9 A(3,5,9) 120.0342 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 85.3235 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 114.1919 calculate D2E/DX2 analytically ! ! A12 A(7,5,9) 130.5064 calculate D2E/DX2 analytically ! ! A13 A(1,7,5) 74.175 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 119.9874 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 124.6574 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 125.5474 calculate D2E/DX2 analytically ! ! A17 A(5,7,10) 90.0803 calculate D2E/DX2 analytically ! ! A18 A(8,7,10) 112.3659 calculate D2E/DX2 analytically ! ! A19 A(5,9,11) 129.8994 calculate D2E/DX2 analytically ! ! A20 A(5,9,13) 108.0424 calculate D2E/DX2 analytically ! ! A21 A(11,9,13) 122.0578 calculate D2E/DX2 analytically ! ! A22 A(7,10,12) 127.3682 calculate D2E/DX2 analytically ! ! A23 A(7,10,14) 110.1806 calculate D2E/DX2 analytically ! ! A24 A(12,10,14) 122.365 calculate D2E/DX2 analytically ! ! A25 A(9,13,15) 116.9564 calculate D2E/DX2 analytically ! ! A26 A(10,14,19) 116.567 calculate D2E/DX2 analytically ! ! A27 A(13,15,16) 110.5198 calculate D2E/DX2 analytically ! ! A28 A(13,15,17) 108.2862 calculate D2E/DX2 analytically ! ! A29 A(13,15,18) 102.7702 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 110.9392 calculate D2E/DX2 analytically ! ! A31 A(16,15,18) 112.0955 calculate D2E/DX2 analytically ! ! A32 A(17,15,18) 111.8831 calculate D2E/DX2 analytically ! ! A33 A(14,19,20) 102.7973 calculate D2E/DX2 analytically ! ! A34 A(14,19,21) 110.873 calculate D2E/DX2 analytically ! ! A35 A(14,19,22) 107.4891 calculate D2E/DX2 analytically ! ! A36 A(20,19,21) 112.0955 calculate D2E/DX2 analytically ! ! A37 A(20,19,22) 111.9169 calculate D2E/DX2 analytically ! ! A38 A(21,19,22) 111.268 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 33.7885 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -152.4973 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -152.7587 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 20.9555 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,5) 159.668 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,8) 37.3844 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,10) -121.5289 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,5) -14.1132 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,8) -136.3967 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,10) 64.6899 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 60.1256 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) -14.0475 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,9) -142.3281 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -125.8692 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,7) 159.9577 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,9) 31.6771 calculate D2E/DX2 analytically ! ! D17 D(3,5,7,1) 13.8574 calculate D2E/DX2 analytically ! ! D18 D(3,5,7,8) 129.7038 calculate D2E/DX2 analytically ! ! D19 D(3,5,7,10) -112.3474 calculate D2E/DX2 analytically ! ! D20 D(6,5,7,1) -111.4052 calculate D2E/DX2 analytically ! ! D21 D(6,5,7,8) 4.4412 calculate D2E/DX2 analytically ! ! D22 D(6,5,7,10) 122.39 calculate D2E/DX2 analytically ! ! D23 D(9,5,7,1) 130.503 calculate D2E/DX2 analytically ! ! D24 D(9,5,7,8) -113.6506 calculate D2E/DX2 analytically ! ! D25 D(9,5,7,10) 4.2982 calculate D2E/DX2 analytically ! ! D26 D(3,5,9,11) 22.0947 calculate D2E/DX2 analytically ! ! D27 D(3,5,9,13) -158.1398 calculate D2E/DX2 analytically ! ! D28 D(6,5,9,11) -178.6478 calculate D2E/DX2 analytically ! ! D29 D(6,5,9,13) 1.1177 calculate D2E/DX2 analytically ! ! D30 D(7,5,9,11) -73.2079 calculate D2E/DX2 analytically ! ! D31 D(7,5,9,13) 106.5576 calculate D2E/DX2 analytically ! ! D32 D(1,7,10,12) -161.7037 calculate D2E/DX2 analytically ! ! D33 D(1,7,10,14) 21.6413 calculate D2E/DX2 analytically ! ! D34 D(5,7,10,12) -91.0061 calculate D2E/DX2 analytically ! ! D35 D(5,7,10,14) 92.3389 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,12) 37.9884 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,14) -138.6665 calculate D2E/DX2 analytically ! ! D38 D(5,9,13,15) -176.3451 calculate D2E/DX2 analytically ! ! D39 D(11,9,13,15) 3.4426 calculate D2E/DX2 analytically ! ! D40 D(7,10,14,19) -173.3957 calculate D2E/DX2 analytically ! ! D41 D(12,10,14,19) 9.7515 calculate D2E/DX2 analytically ! ! D42 D(9,13,15,16) -44.2834 calculate D2E/DX2 analytically ! ! D43 D(9,13,15,17) 77.4229 calculate D2E/DX2 analytically ! ! D44 D(9,13,15,18) -164.062 calculate D2E/DX2 analytically ! ! D45 D(10,14,19,20) -159.566 calculate D2E/DX2 analytically ! ! D46 D(10,14,19,21) -39.6029 calculate D2E/DX2 analytically ! ! D47 D(10,14,19,22) 82.2119 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151907 2.219415 0.711664 2 1 0 -1.797733 3.035023 0.984913 3 6 0 0.034069 1.792014 1.292660 4 1 0 0.341369 1.800095 2.325066 5 6 0 0.725450 1.184789 0.207364 6 1 0 0.998078 1.741191 -0.696768 7 6 0 -1.265624 1.416854 -0.458986 8 1 0 -1.570875 1.872249 -1.407625 9 6 0 1.530308 -0.042527 0.432418 10 6 0 -1.439770 -0.056017 -0.458173 11 8 0 1.457511 -0.866885 1.313824 12 8 0 -1.240606 -0.820176 -1.376250 13 8 0 2.454576 -0.139113 -0.584598 14 8 0 -1.949211 -0.472981 0.749685 15 6 0 3.296913 -1.322895 -0.598854 16 1 0 3.665970 -1.543602 0.408370 17 1 0 2.708568 -2.158448 -0.991813 18 1 0 4.104969 -1.036764 -1.280060 19 6 0 -2.036949 -1.910509 0.957619 20 1 0 -2.778814 -1.994874 1.757780 21 1 0 -2.358856 -2.418294 0.042149 22 1 0 -1.047461 -2.258131 1.278447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075626 0.000000 3 C 1.388080 2.235012 0.000000 4 H 2.238028 2.810128 1.077200 0.000000 5 C 2.202099 3.224035 1.422884 2.238478 0.000000 6 H 2.614348 3.509788 2.211272 3.092930 1.096068 7 C 1.423888 2.233037 2.213190 3.237321 2.112404 8 H 2.188023 2.669784 3.142264 4.194623 2.890311 9 C 3.519750 4.566445 2.518787 2.896713 1.484840 10 C 2.574680 3.430039 2.941570 3.789991 2.582773 11 O 4.086185 5.092120 3.016020 3.062868 2.443263 12 O 3.688681 4.555002 3.946063 4.802937 3.223833 13 O 4.499964 5.533592 3.621078 4.085623 2.317282 14 O 2.808226 3.519143 3.059154 3.591024 3.193137 15 C 5.835873 6.888772 4.891486 5.199770 3.681152 16 H 6.120802 7.151801 5.009891 5.089892 4.016363 17 H 6.080360 7.154462 5.289415 5.681142 4.067924 18 H 6.496492 7.520069 5.585078 5.933749 4.309161 19 C 4.230847 4.951389 4.255589 4.614638 4.215993 20 H 4.636962 5.182635 4.740165 4.945618 4.979348 21 H 4.838731 5.562583 5.001655 5.504337 4.745782 22 H 4.514484 5.354115 4.192085 4.415139 4.017976 6 7 8 9 10 6 H 0.000000 7 C 2.299147 0.000000 8 H 2.668709 1.095663 0.000000 9 C 2.177150 3.277443 4.082825 0.000000 10 C 3.038089 1.483131 2.153336 3.100758 0.000000 11 O 3.325000 3.971622 4.907164 1.209025 3.491664 12 O 3.469006 2.417913 2.712787 3.399116 1.210979 13 O 2.381074 4.034439 4.574626 1.377652 3.897284 14 O 3.959961 2.345134 3.208929 3.520370 1.375613 15 C 3.831821 5.323770 5.878640 2.413246 4.905194 16 H 4.373653 5.816977 6.510792 2.610528 5.388170 17 H 4.268490 5.372233 5.893474 2.809600 4.681206 18 H 4.208329 5.961348 6.379172 3.248071 5.690473 19 C 5.028250 3.697710 4.485628 4.060852 2.408367 20 H 5.852170 4.340931 5.141356 4.912919 3.234603 21 H 5.395954 4.019285 4.596903 4.574077 2.583678 22 H 4.907166 4.070846 4.954692 3.502793 2.831795 11 12 13 14 15 11 O 0.000000 12 O 3.810317 0.000000 13 O 2.264465 3.839914 0.000000 14 O 3.475510 2.267656 4.613580 0.000000 15 C 2.692523 4.630999 1.452953 5.482949 0.000000 16 H 2.480944 5.270930 2.103818 5.726516 1.095177 17 H 2.923908 4.187450 2.075584 5.250573 1.094859 18 H 3.710273 5.350826 2.003307 6.410211 1.094928 19 C 3.664326 2.696281 5.068538 1.455136 5.587305 20 H 4.406348 3.683496 6.026521 2.005157 6.551315 21 H 4.311459 2.411704 5.362519 2.110133 5.796421 22 H 2.865607 3.025299 4.497271 2.068696 4.824159 16 17 18 19 20 16 H 0.000000 17 H 1.804208 0.000000 18 H 1.816700 1.814166 0.000000 19 C 5.741043 5.136311 6.594982 0.000000 20 H 6.599984 6.139900 7.585045 1.094413 0.000000 21 H 6.098994 5.178357 6.740764 1.095242 1.816326 22 H 4.846031 4.389963 5.880921 1.096749 1.815667 21 22 21 H 0.000000 22 H 1.809376 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 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 1.673002 1.989672 -0.170047 2 1 0 2.487084 2.682081 -0.291762 3 6 0 0.495998 1.865654 -0.895337 4 1 0 0.307178 2.033907 -1.942428 5 6 0 -0.409237 1.307723 0.050106 6 1 0 -0.665805 1.818125 0.985535 7 6 0 1.507511 1.072153 0.906164 8 1 0 1.791126 1.364282 1.923366 9 6 0 -1.403731 0.293398 -0.382183 10 6 0 1.398240 -0.398805 0.751180 11 8 0 -1.395448 -0.440527 -1.342926 12 8 0 0.961446 -1.192129 1.555118 13 8 0 -2.432190 0.286497 0.534413 14 8 0 1.944651 -0.791465 -0.448638 15 6 0 -3.480415 -0.700823 0.340772 16 1 0 -3.775580 -0.745734 -0.712924 17 1 0 -3.106321 -1.670853 0.684006 18 1 0 -4.287205 -0.325574 0.978852 19 6 0 1.779728 -2.190837 -0.811932 20 1 0 2.572803 -2.344707 -1.550237 21 1 0 1.900447 -2.838073 0.063320 22 1 0 0.782025 -2.301271 -1.253804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2839414 0.7342403 0.6107941 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8309412509 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Extension 2 - Electrocyclic\Transition state optimisation conrotation.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=912245. 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) = -0.150584717709 A.U. after 2 cycles NFock= 1 Conv=0.73D-09 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.20D-01 Max=3.57D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=4.35D-02 Max=3.22D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.10D-02 Max=1.20D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=2.15D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=4.68D-04 Max=5.31D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=9.48D-05 Max=6.41D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=1.75D-05 Max=1.11D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=3.17D-06 Max=4.68D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=7.86D-07 Max=7.69D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 5 RMS=1.35D-07 Max=1.09D-06 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=2.01D-08 Max=1.14D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.62D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 87.27 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18424 -1.17956 -1.13065 -1.12292 -1.11285 Alpha occ. eigenvalues -- -0.99157 -0.96272 -0.90415 -0.87440 -0.79649 Alpha occ. eigenvalues -- -0.75817 -0.70558 -0.66478 -0.64270 -0.63545 Alpha occ. eigenvalues -- -0.61610 -0.60976 -0.60112 -0.58028 -0.55331 Alpha occ. eigenvalues -- -0.53451 -0.52678 -0.52484 -0.51034 -0.50775 Alpha occ. eigenvalues -- -0.48060 -0.47695 -0.42412 -0.41774 -0.41268 Alpha occ. eigenvalues -- -0.40874 -0.38529 -0.37914 Alpha virt. eigenvalues -- -0.05385 -0.00356 0.03171 0.03831 0.04516 Alpha virt. eigenvalues -- 0.05071 0.10542 0.10890 0.12432 0.12931 Alpha virt. eigenvalues -- 0.13172 0.14279 0.15947 0.16828 0.17533 Alpha virt. eigenvalues -- 0.18559 0.18735 0.19211 0.19379 0.19809 Alpha virt. eigenvalues -- 0.19881 0.19914 0.20419 0.20811 0.21371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127459 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.830348 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.075612 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826590 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.246047 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.801180 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.198234 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.822523 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.390788 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.387261 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.501321 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.515945 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.426820 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.417561 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177982 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847527 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.849922 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843347 19 C 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 H 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 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.181847 0.000000 0.000000 0.000000 20 H 0.000000 0.844582 0.000000 0.000000 21 H 0.000000 0.000000 0.844903 0.000000 22 H 0.000000 0.000000 0.000000 0.842201 Mulliken charges: 1 1 C -0.127459 2 H 0.169652 3 C -0.075612 4 H 0.173410 5 C -0.246047 6 H 0.198820 7 C -0.198234 8 H 0.177477 9 C 0.609212 10 C 0.612739 11 O -0.501321 12 O -0.515945 13 O -0.426820 14 O -0.417561 15 C -0.177982 16 H 0.152473 17 H 0.150078 18 H 0.156653 19 C -0.181847 20 H 0.155418 21 H 0.155097 22 H 0.157799 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042194 3 C 0.097798 5 C -0.047227 7 C -0.020757 9 C 0.609212 10 C 0.612739 11 O -0.501321 12 O -0.515945 13 O -0.426820 14 O -0.417561 15 C 0.281221 19 C 0.286467 APT charges: 1 1 C -0.260920 2 H 0.214063 3 C -0.163933 4 H 0.197897 5 C -0.389985 6 H 0.151812 7 C -0.273860 8 H 0.200779 9 C 1.489181 10 C 1.331115 11 O -0.793996 12 O -0.791170 13 O -0.846539 14 O -0.733795 15 C -0.108088 16 H 0.152851 17 H 0.133843 18 H 0.156836 19 C -0.110225 20 H 0.152983 21 H 0.154834 22 H 0.136376 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046857 3 C 0.033964 5 C -0.238173 7 C -0.073080 9 C 1.489181 10 C 1.331115 11 O -0.793996 12 O -0.791170 13 O -0.846539 14 O -0.733795 15 C 0.335442 19 C 0.333967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1261 Y= 1.7931 Z= -0.3174 Tot= 1.8253 N-N= 4.288309412509D+02 E-N=-7.730989710098D+02 KE=-3.963153857248D+01 Exact polarizability: 102.084 11.739 75.511 -1.249 -4.144 84.219 Approx polarizability: 69.717 11.965 54.104 -4.401 -1.828 74.004 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 --- -691.5521 -1.2651 -0.9779 -0.3009 0.0976 0.1378 Low frequencies --- 1.0021 21.4372 35.1852 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 216.8313344 106.0015372 101.7169621 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 -- -691.5521 21.4371 35.1852 Red. masses -- 3.1410 6.5018 4.1125 Frc consts -- 0.8850 0.0018 0.0030 IR Inten -- 25.1161 5.0758 1.7756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.13 0.03 -0.03 -0.02 0.04 0.03 0.02 2 1 -0.21 0.27 0.17 0.06 -0.06 -0.01 0.04 0.02 0.02 3 6 -0.07 -0.10 0.02 0.05 0.01 -0.05 0.05 0.02 0.00 4 1 0.14 -0.28 -0.06 0.08 0.00 -0.06 0.07 0.01 -0.01 5 6 -0.14 0.06 -0.16 0.00 0.06 -0.07 0.03 0.02 -0.02 6 1 0.26 -0.33 0.17 0.00 0.07 -0.07 0.00 0.03 -0.03 7 6 0.32 0.01 0.03 -0.04 -0.01 -0.01 0.02 0.04 0.03 8 1 0.59 -0.10 -0.02 -0.06 0.00 -0.01 0.00 0.05 0.03 9 6 -0.07 0.04 -0.05 -0.04 0.10 -0.09 0.08 -0.02 -0.03 10 6 -0.02 0.03 0.01 -0.07 -0.01 0.02 -0.02 0.04 0.04 11 8 -0.01 -0.02 -0.01 -0.19 0.31 -0.24 0.11 -0.02 -0.03 12 8 -0.01 0.01 0.00 -0.12 0.02 0.01 0.03 0.06 0.09 13 8 -0.02 -0.01 0.00 0.14 -0.14 0.11 0.08 -0.07 -0.03 14 8 -0.01 0.01 0.00 -0.02 -0.05 0.05 -0.16 0.01 -0.01 15 6 -0.01 -0.01 0.01 0.17 -0.17 0.13 0.14 -0.14 -0.02 16 1 -0.01 -0.01 0.00 0.00 -0.03 0.17 0.18 -0.21 -0.03 17 1 0.00 -0.01 0.00 0.28 -0.20 -0.07 0.18 -0.10 0.05 18 1 -0.01 -0.01 0.00 0.25 -0.31 0.31 0.09 -0.15 -0.07 19 6 0.00 0.01 0.00 0.08 -0.08 0.13 -0.36 0.05 -0.05 20 1 0.00 0.01 0.01 0.16 -0.09 0.21 -0.41 -0.04 -0.08 21 1 0.00 0.01 0.00 0.02 -0.02 0.18 -0.43 0.00 -0.08 22 1 0.00 0.00 0.00 0.13 -0.15 0.04 -0.40 0.21 -0.02 4 5 6 A A A Frequencies -- 45.0756 69.3599 84.0205 Red. masses -- 1.0551 5.7859 1.0783 Frc consts -- 0.0013 0.0164 0.0045 IR Inten -- 0.3057 1.1045 0.3810 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.03 0.00 -0.01 0.00 0.00 -0.01 2 1 0.00 0.00 0.01 -0.04 0.02 -0.02 -0.01 0.00 -0.02 3 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.01 -0.01 0.00 4 1 0.01 0.01 0.00 -0.08 0.00 0.03 -0.02 -0.01 0.00 5 6 0.00 0.00 0.00 -0.01 -0.05 0.04 0.00 -0.01 0.01 6 1 0.00 0.00 0.00 0.00 -0.09 0.06 0.00 -0.01 0.01 7 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 -0.01 0.04 0.00 0.00 0.01 -0.01 9 6 0.00 0.01 -0.01 -0.04 0.00 -0.03 -0.01 -0.01 0.00 10 6 -0.01 -0.01 -0.01 0.11 -0.01 0.05 0.02 0.00 0.01 11 8 -0.01 0.02 -0.01 -0.12 0.14 -0.13 -0.02 0.01 -0.01 12 8 -0.02 -0.01 -0.02 0.39 -0.02 0.19 0.04 0.00 0.02 13 8 0.00 0.00 0.00 -0.01 -0.07 0.01 0.00 -0.01 0.01 14 8 0.01 0.00 0.00 -0.13 -0.01 -0.06 0.00 0.00 0.00 15 6 0.01 -0.01 0.04 -0.12 0.07 -0.14 -0.02 0.01 -0.01 16 1 0.37 -0.46 -0.05 0.05 0.07 -0.19 0.00 0.02 -0.01 17 1 -0.13 0.12 0.58 -0.30 0.04 -0.04 -0.05 0.01 0.00 18 1 -0.20 0.28 -0.40 -0.18 0.20 -0.29 -0.02 0.03 -0.02 19 6 0.02 0.00 -0.01 0.00 -0.06 0.08 0.00 0.01 -0.02 20 1 0.02 0.01 0.00 -0.16 0.01 -0.11 0.35 -0.16 0.40 21 1 0.02 0.00 -0.01 0.32 0.02 0.10 -0.57 0.01 0.06 22 1 0.02 -0.01 -0.01 -0.09 -0.26 0.34 0.20 0.18 -0.53 7 8 9 A A A Frequencies -- 101.1837 128.7478 164.9379 Red. masses -- 4.0885 4.2437 4.5535 Frc consts -- 0.0247 0.0414 0.0730 IR Inten -- 0.8330 4.1978 1.7650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.09 0.01 -0.03 -0.08 0.04 -0.14 -0.12 2 1 -0.02 0.05 -0.16 0.00 -0.03 -0.17 0.09 -0.23 -0.25 3 6 -0.14 0.15 0.09 -0.01 -0.11 -0.03 -0.02 -0.10 -0.03 4 1 -0.29 0.27 0.13 -0.07 -0.17 -0.03 -0.06 -0.18 -0.04 5 6 -0.01 0.04 0.15 0.04 -0.09 0.04 -0.03 0.06 0.05 6 1 0.08 -0.08 0.23 0.04 -0.05 0.02 0.04 0.12 0.03 7 6 0.12 0.00 -0.12 0.06 0.05 -0.01 0.02 -0.02 -0.02 8 1 0.28 -0.03 -0.15 0.07 0.11 -0.03 0.06 0.07 -0.05 9 6 0.02 0.04 0.10 0.02 -0.08 0.05 -0.10 0.13 0.06 10 6 0.02 0.00 -0.09 0.05 0.04 0.04 0.06 -0.03 0.07 11 8 0.11 0.08 0.06 -0.07 0.05 -0.05 -0.03 0.13 0.05 12 8 -0.07 0.08 -0.05 -0.11 0.07 -0.02 0.07 -0.03 0.07 13 8 -0.04 -0.05 0.02 0.09 -0.18 0.13 -0.21 0.13 -0.07 14 8 0.02 -0.12 -0.04 0.20 0.02 0.11 0.15 -0.01 0.10 15 6 0.01 -0.07 -0.15 -0.12 0.09 -0.10 0.06 -0.18 -0.05 16 1 0.14 -0.03 -0.19 0.03 0.22 -0.15 0.08 -0.27 -0.06 17 1 -0.01 -0.08 -0.15 -0.40 -0.02 -0.11 0.34 -0.07 -0.04 18 1 -0.08 -0.12 -0.24 -0.13 0.24 -0.20 -0.04 -0.40 -0.06 19 6 -0.03 -0.16 0.12 -0.10 0.11 -0.06 -0.03 0.07 -0.09 20 1 0.01 -0.29 0.18 -0.26 0.09 -0.23 -0.11 0.09 -0.18 21 1 -0.10 -0.06 0.20 -0.05 -0.03 -0.17 -0.02 -0.07 -0.20 22 1 -0.01 -0.17 0.08 -0.20 0.32 0.09 -0.08 0.23 -0.03 10 11 12 A A A Frequencies -- 180.1007 250.6471 271.7161 Red. masses -- 4.3005 3.6828 6.5214 Frc consts -- 0.0822 0.1363 0.2837 IR Inten -- 5.5865 1.1974 16.8786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.12 0.09 0.01 0.07 0.11 -0.11 -0.01 0.01 2 1 -0.12 0.19 0.19 -0.04 0.16 0.24 -0.09 0.01 0.15 3 6 -0.06 0.14 0.06 0.12 -0.06 -0.06 -0.07 0.18 -0.12 4 1 -0.08 0.31 0.09 0.27 -0.21 -0.11 0.06 0.20 -0.13 5 6 -0.01 -0.08 -0.02 0.00 0.06 -0.09 -0.18 0.30 -0.19 6 1 -0.05 -0.20 0.04 -0.02 0.20 -0.17 -0.10 0.29 -0.16 7 6 -0.02 -0.01 -0.01 -0.08 0.03 0.06 -0.13 -0.07 -0.08 8 1 -0.09 -0.03 0.02 -0.24 -0.02 0.12 -0.04 -0.09 -0.08 9 6 -0.02 -0.04 -0.12 -0.04 0.05 0.06 -0.03 0.12 -0.03 10 6 0.12 -0.01 -0.02 0.05 0.04 -0.08 -0.07 -0.11 0.04 11 8 -0.06 -0.03 -0.12 -0.13 -0.03 0.12 0.12 -0.04 0.09 12 8 0.07 0.01 -0.02 0.07 -0.04 -0.15 0.08 -0.09 0.13 13 8 -0.02 0.07 -0.11 -0.02 0.00 0.10 0.13 -0.10 0.14 14 8 0.25 -0.11 0.07 0.09 0.01 -0.07 0.09 -0.13 0.12 15 6 -0.01 0.02 0.15 0.04 -0.05 -0.13 0.01 0.07 -0.05 16 1 -0.19 -0.08 0.21 0.22 0.01 -0.19 0.12 0.19 -0.09 17 1 0.08 0.06 0.17 0.05 -0.05 -0.16 -0.17 -0.01 -0.09 18 1 0.09 0.04 0.26 -0.08 -0.15 -0.24 -0.01 0.14 -0.12 19 6 -0.14 -0.06 0.04 -0.09 -0.05 0.13 0.02 -0.05 -0.14 20 1 -0.25 -0.24 -0.05 -0.11 -0.27 0.16 -0.01 0.08 -0.20 21 1 -0.22 -0.12 0.01 -0.17 0.07 0.23 0.03 -0.22 -0.27 22 1 -0.21 0.20 0.13 -0.11 0.02 0.17 0.00 0.08 -0.13 13 14 15 A A A Frequencies -- 291.8044 349.0541 387.8398 Red. masses -- 4.9865 3.8119 4.1763 Frc consts -- 0.2502 0.2736 0.3701 IR Inten -- 21.7505 12.7654 1.0801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 -0.03 -0.05 0.14 0.12 0.21 -0.05 0.00 2 1 -0.06 -0.09 -0.10 -0.21 0.34 0.27 0.37 -0.24 -0.03 3 6 -0.05 -0.15 -0.03 0.06 -0.17 -0.04 0.18 0.15 0.05 4 1 -0.01 -0.41 -0.08 0.17 -0.46 -0.10 0.22 0.38 0.07 5 6 -0.10 0.10 0.05 0.04 -0.03 0.03 0.00 0.08 -0.10 6 1 -0.09 0.19 -0.01 -0.02 0.14 -0.08 0.00 0.09 -0.11 7 6 -0.07 0.02 0.05 -0.07 0.03 0.00 0.05 -0.01 0.02 8 1 -0.05 0.03 0.03 -0.22 -0.07 0.08 -0.05 -0.01 0.05 9 6 0.00 0.03 0.01 0.00 0.00 0.07 -0.08 0.03 -0.01 10 6 0.01 0.03 -0.02 0.02 0.00 -0.08 0.03 0.03 -0.03 11 8 0.30 0.14 -0.07 0.10 0.10 -0.01 0.01 -0.02 0.03 12 8 0.06 -0.13 -0.15 -0.02 0.20 0.08 0.00 0.09 0.01 13 8 -0.01 -0.07 -0.04 -0.06 0.00 0.00 -0.13 -0.17 -0.03 14 8 0.05 0.07 -0.04 0.00 -0.14 -0.04 0.01 0.00 -0.04 15 6 -0.12 0.03 0.13 -0.06 -0.02 0.04 -0.24 -0.11 0.08 16 1 -0.27 0.02 0.18 -0.09 -0.03 0.05 -0.34 -0.12 0.11 17 1 -0.20 0.01 0.15 -0.04 -0.01 0.04 -0.31 -0.12 0.11 18 1 0.01 0.17 0.23 -0.03 -0.01 0.06 -0.12 0.03 0.15 19 6 -0.07 0.02 0.15 0.05 -0.12 -0.16 0.01 0.00 -0.01 20 1 -0.09 -0.18 0.17 0.05 0.02 -0.18 0.00 -0.02 -0.01 21 1 -0.13 0.13 0.25 0.09 -0.19 -0.23 0.01 0.02 0.01 22 1 -0.09 0.05 0.18 0.06 -0.12 -0.17 0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 479.7937 574.3834 606.8618 Red. masses -- 5.2967 4.3532 6.0142 Frc consts -- 0.7184 0.8462 1.3050 IR Inten -- 5.7161 8.2448 5.3002 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.23 0.03 0.04 0.11 -0.05 -0.13 -0.11 0.01 2 1 0.23 -0.52 -0.23 0.10 0.00 -0.30 -0.14 -0.07 0.05 3 6 -0.06 -0.08 0.17 0.01 -0.01 0.06 -0.04 0.05 -0.11 4 1 -0.05 -0.15 0.15 0.00 -0.32 0.00 -0.07 0.48 -0.03 5 6 -0.21 0.11 0.11 -0.06 0.15 0.11 -0.02 -0.07 -0.15 6 1 -0.26 0.02 0.12 -0.26 0.32 -0.06 0.08 -0.08 -0.11 7 6 -0.08 -0.02 0.16 0.05 0.20 0.08 0.03 -0.02 0.15 8 1 -0.16 -0.07 0.18 0.02 0.33 0.04 -0.32 0.31 0.15 9 6 -0.04 0.04 -0.12 0.07 0.00 -0.03 -0.08 -0.01 0.01 10 6 0.04 0.05 -0.12 0.12 0.11 0.13 0.47 -0.04 0.20 11 8 -0.04 -0.10 -0.02 -0.10 -0.05 0.01 0.10 0.04 -0.02 12 8 0.01 0.23 0.03 0.01 -0.10 -0.14 -0.14 0.04 -0.05 13 8 0.11 0.02 0.00 0.03 -0.04 -0.09 -0.03 0.04 0.10 14 8 0.07 -0.01 -0.12 -0.10 -0.13 0.10 -0.09 0.00 -0.08 15 6 0.11 0.07 -0.03 -0.01 -0.01 0.00 0.01 0.01 0.00 16 1 0.14 0.08 -0.04 -0.10 -0.05 0.03 0.11 0.06 -0.04 17 1 0.08 0.05 -0.04 -0.05 -0.01 0.04 0.05 0.01 -0.04 18 1 0.08 0.06 -0.05 0.07 0.09 0.05 -0.08 -0.11 -0.06 19 6 0.01 -0.05 -0.03 0.01 -0.13 -0.08 0.01 -0.04 -0.03 20 1 -0.02 -0.14 -0.04 0.08 0.17 -0.08 0.03 -0.01 -0.01 21 1 0.00 0.02 0.02 0.04 -0.28 -0.21 0.01 -0.01 -0.01 22 1 -0.01 -0.04 0.00 0.05 -0.13 -0.16 0.02 -0.10 -0.04 19 20 21 A A A Frequencies -- 640.5515 667.2061 732.2654 Red. masses -- 4.0068 5.0262 4.0518 Frc consts -- 0.9686 1.3183 1.2801 IR Inten -- 32.7113 4.6737 11.3307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.04 0.05 0.11 -0.04 0.15 0.15 -0.04 2 1 -0.17 0.12 0.22 -0.15 0.36 0.12 0.15 0.13 -0.04 3 6 -0.02 0.01 -0.07 0.01 -0.10 0.06 0.06 -0.02 0.17 4 1 0.05 -0.22 -0.11 -0.11 -0.30 0.05 0.17 -0.33 0.08 5 6 0.01 0.18 0.08 0.08 -0.02 0.14 -0.18 0.03 0.00 6 1 -0.15 0.49 -0.15 0.16 -0.27 0.29 -0.47 0.29 -0.23 7 6 0.04 -0.14 -0.05 -0.03 -0.04 -0.15 0.01 -0.04 -0.19 8 1 0.29 -0.19 -0.09 -0.37 0.08 -0.08 -0.11 -0.01 -0.16 9 6 0.19 -0.05 0.08 -0.16 0.34 -0.24 -0.06 -0.17 0.01 10 6 0.14 -0.13 0.03 0.13 -0.10 0.06 0.09 -0.09 0.05 11 8 -0.14 0.01 0.03 0.01 -0.09 0.09 0.05 -0.02 -0.12 12 8 -0.08 0.03 0.08 -0.07 -0.03 0.04 -0.05 -0.04 0.04 13 8 0.03 -0.05 -0.16 0.07 -0.09 -0.02 -0.05 0.08 0.12 14 8 0.02 0.07 -0.09 -0.02 0.04 -0.03 -0.01 0.03 -0.03 15 6 -0.03 -0.02 0.00 -0.01 -0.01 0.00 0.03 0.03 0.01 16 1 -0.18 -0.09 0.05 -0.07 -0.04 0.02 0.19 0.11 -0.05 17 1 -0.08 -0.01 0.07 -0.07 -0.02 0.02 0.10 0.03 -0.07 18 1 0.13 0.16 0.10 0.06 0.11 0.04 -0.16 -0.21 -0.10 19 6 0.00 0.06 0.03 0.00 0.05 0.02 0.00 0.05 0.02 20 1 -0.04 -0.14 0.04 -0.01 -0.03 0.03 -0.02 -0.05 0.02 21 1 -0.03 0.17 0.12 -0.02 0.08 0.06 -0.01 0.08 0.05 22 1 -0.03 0.05 0.09 -0.01 0.03 0.05 -0.01 0.04 0.04 22 23 24 A A A Frequencies -- 825.7801 866.8718 890.5557 Red. masses -- 1.5678 1.3514 2.0052 Frc consts -- 0.6299 0.5983 0.9370 IR Inten -- 17.6972 62.9204 17.6047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 0.03 0.04 -0.08 -0.03 0.01 -0.09 0.01 2 1 0.10 -0.21 -0.22 -0.35 0.44 0.34 -0.01 0.00 0.39 3 6 0.02 -0.01 -0.03 0.03 -0.07 0.01 -0.02 0.09 0.00 4 1 -0.03 0.13 0.01 -0.22 0.51 0.15 0.19 -0.45 -0.13 5 6 0.06 -0.07 0.05 -0.03 0.00 0.04 0.06 0.00 0.04 6 1 -0.34 0.52 -0.39 -0.18 0.32 -0.19 0.00 -0.05 0.05 7 6 0.05 0.00 0.05 0.04 -0.03 -0.02 -0.10 -0.06 -0.05 8 1 0.52 -0.13 -0.04 -0.10 0.02 0.00 0.54 -0.21 -0.16 9 6 -0.07 0.07 -0.08 -0.01 0.00 -0.01 -0.02 0.00 -0.04 10 6 -0.02 -0.01 0.00 -0.01 0.03 -0.03 0.08 0.05 -0.02 11 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 12 8 0.00 -0.01 0.02 0.02 0.02 -0.04 0.03 0.06 -0.08 13 8 0.00 0.00 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 14 8 0.01 0.00 -0.02 -0.02 -0.02 0.04 -0.06 -0.03 0.08 15 6 -0.01 0.00 0.01 0.01 0.01 0.00 -0.03 -0.01 0.01 16 1 0.03 0.01 -0.01 0.01 0.00 0.00 0.05 0.02 -0.02 17 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.02 -0.01 -0.02 18 1 -0.06 -0.06 -0.02 0.01 0.01 0.00 -0.10 -0.11 -0.04 19 6 0.00 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.04 0.04 20 1 -0.01 -0.05 0.00 0.03 0.15 0.02 0.06 0.31 0.04 21 1 0.00 0.02 0.02 0.01 -0.05 -0.04 0.01 -0.12 -0.09 22 1 0.00 -0.01 0.01 0.01 0.02 -0.02 0.02 0.04 -0.04 25 26 27 A A A Frequencies -- 923.1380 947.6059 974.8381 Red. masses -- 2.3758 1.7004 2.6879 Frc consts -- 1.1929 0.8996 1.5050 IR Inten -- 13.3902 10.8406 32.2410 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 -0.08 0.03 0.03 0.01 -0.05 0.05 0.03 2 1 -0.35 0.47 0.32 0.05 0.02 0.09 0.06 -0.11 -0.14 3 6 -0.03 0.10 -0.01 0.06 -0.11 0.00 0.05 -0.09 -0.09 4 1 -0.01 -0.30 -0.08 -0.09 0.45 0.13 -0.20 0.31 0.02 5 6 0.07 0.02 0.05 -0.05 0.03 -0.01 0.04 0.18 0.10 6 1 -0.06 0.06 -0.01 0.15 -0.23 0.19 0.28 -0.16 0.32 7 6 -0.01 0.10 0.09 -0.16 0.06 -0.03 0.04 -0.03 0.01 8 1 0.12 0.24 0.00 0.71 -0.03 -0.22 -0.19 -0.09 0.09 9 6 0.01 -0.01 -0.05 0.00 -0.01 0.02 0.10 -0.02 -0.08 10 6 -0.07 0.01 0.06 0.03 0.01 0.06 0.00 -0.02 -0.03 11 8 0.01 -0.04 -0.05 0.00 0.01 0.01 -0.01 -0.07 -0.09 12 8 -0.02 -0.04 0.06 -0.02 -0.01 0.01 0.00 0.00 0.00 13 8 -0.01 0.03 0.05 0.00 -0.01 -0.01 0.00 0.07 0.08 14 8 0.06 0.05 -0.08 0.01 0.03 -0.03 -0.01 -0.01 0.01 15 6 -0.05 -0.02 0.02 0.02 0.01 0.00 -0.14 -0.06 0.05 16 1 0.07 0.03 -0.02 -0.01 0.00 0.00 0.19 0.09 -0.06 17 1 0.02 -0.01 -0.04 0.00 0.00 0.01 0.04 -0.04 -0.09 18 1 -0.16 -0.18 -0.06 0.04 0.04 0.01 -0.40 -0.43 -0.13 19 6 0.01 -0.09 -0.07 0.01 -0.05 -0.03 0.00 0.03 0.02 20 1 -0.07 -0.39 -0.06 -0.03 -0.16 -0.04 0.01 0.08 0.02 21 1 -0.01 0.12 0.09 -0.01 0.03 0.02 0.01 -0.01 -0.01 22 1 -0.03 -0.09 0.03 -0.01 -0.01 0.02 0.01 0.01 -0.01 28 29 30 A A A Frequencies -- 1062.8272 1067.0019 1084.9021 Red. masses -- 1.2855 1.2647 1.6590 Frc consts -- 0.8556 0.8483 1.1504 IR Inten -- 5.4494 5.7007 21.8046 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 -0.03 0.01 0.03 2 1 0.01 0.00 0.01 0.01 0.00 0.01 0.40 -0.38 0.63 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 4 1 0.01 0.01 0.00 0.02 0.01 0.00 -0.27 -0.05 -0.01 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 0.05 6 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.05 0.08 0.02 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 -0.06 -0.07 8 1 0.03 0.06 -0.02 0.00 0.01 -0.01 -0.16 0.21 -0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.02 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.08 0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 12 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 13 8 -0.01 0.00 0.00 0.05 -0.03 0.02 -0.04 -0.03 0.00 14 8 0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.06 0.04 15 6 0.01 0.00 0.00 -0.08 0.08 -0.07 0.05 0.04 0.00 16 1 0.00 0.01 0.00 -0.24 -0.48 0.04 0.00 0.00 0.01 17 1 -0.02 -0.01 0.00 0.64 0.38 0.16 0.01 0.02 0.01 18 1 0.01 0.02 0.00 -0.06 -0.30 0.14 0.04 0.04 0.01 19 6 -0.12 0.06 -0.04 0.00 0.00 0.00 0.00 -0.08 -0.06 20 1 0.22 0.24 0.23 0.01 0.00 0.01 -0.02 -0.22 -0.03 21 1 0.25 0.36 0.18 0.01 0.02 0.01 0.00 0.12 0.09 22 1 0.09 -0.74 -0.16 0.00 -0.03 -0.01 -0.03 -0.07 0.03 31 32 33 A A A Frequencies -- 1095.8879 1109.4037 1113.9201 Red. masses -- 5.9443 1.9319 1.7406 Frc consts -- 4.2062 1.4009 1.2725 IR Inten -- 4.7857 64.9508 73.0515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 -0.04 -0.03 0.01 0.04 0.03 -0.01 2 1 0.16 -0.21 0.20 -0.21 0.11 -0.33 0.05 0.02 0.02 3 6 -0.06 -0.05 0.13 0.00 -0.01 0.01 0.01 0.01 -0.01 4 1 -0.05 -0.03 0.13 0.77 0.22 -0.08 -0.57 -0.18 0.06 5 6 -0.07 -0.14 -0.14 0.00 0.00 0.05 0.00 0.01 -0.04 6 1 -0.38 0.02 -0.26 0.02 0.00 0.05 0.03 0.01 -0.03 7 6 -0.01 -0.06 -0.12 0.01 -0.05 -0.06 0.00 0.01 0.04 8 1 -0.04 0.24 -0.18 -0.07 -0.02 -0.04 0.02 -0.26 0.10 9 6 0.17 0.11 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 10 6 0.00 0.07 0.05 0.01 0.01 -0.01 0.02 -0.06 -0.04 11 8 -0.01 0.07 0.09 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 0.01 0.02 -0.03 0.01 0.01 -0.01 -0.01 -0.01 0.03 13 8 0.24 0.19 -0.02 -0.03 -0.05 -0.02 0.00 0.01 0.02 14 8 0.00 0.09 0.06 0.01 0.15 0.06 0.04 0.13 -0.01 15 6 -0.27 -0.25 0.00 0.03 0.05 0.04 0.00 -0.01 -0.02 16 1 0.05 0.06 -0.08 0.15 0.09 -0.01 -0.09 -0.05 0.01 17 1 -0.14 -0.16 -0.06 0.06 0.02 -0.06 -0.02 0.00 0.04 18 1 -0.17 -0.11 -0.04 -0.13 -0.14 -0.06 0.08 0.07 0.04 19 6 -0.02 -0.11 -0.07 -0.04 -0.16 -0.04 -0.07 -0.14 0.05 20 1 0.02 -0.13 0.01 0.05 0.11 0.02 0.09 0.51 0.05 21 1 0.03 0.11 0.09 0.03 -0.06 0.00 0.05 -0.36 -0.18 22 1 -0.02 -0.15 0.00 -0.01 -0.11 -0.06 0.05 -0.06 -0.18 34 35 36 A A A Frequencies -- 1121.9833 1131.5660 1184.0930 Red. masses -- 1.7800 1.4242 2.7658 Frc consts -- 1.3202 1.0744 2.2848 IR Inten -- 80.3078 15.4152 300.5364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 -0.01 0.01 -0.02 -0.02 0.01 2 1 -0.12 0.08 -0.18 0.10 -0.13 0.23 -0.03 -0.01 -0.04 3 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 4 1 0.22 0.09 -0.03 0.38 0.13 -0.04 -0.09 -0.04 0.02 5 6 0.02 0.05 0.05 -0.01 0.00 0.04 -0.01 -0.02 -0.05 6 1 0.13 0.05 0.07 -0.01 0.00 0.04 -0.64 -0.40 0.01 7 6 0.01 -0.02 -0.01 0.02 0.01 -0.02 0.00 -0.01 -0.02 8 1 -0.04 -0.13 0.04 0.02 0.58 -0.19 0.02 0.13 -0.06 9 6 -0.06 -0.04 0.00 -0.01 0.00 0.00 0.26 0.09 -0.11 10 6 0.01 0.01 0.00 -0.04 0.01 0.02 0.00 -0.01 -0.01 11 8 0.01 -0.03 -0.05 0.00 -0.01 -0.01 -0.01 0.01 0.01 12 8 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.01 0.01 -0.01 13 8 0.02 0.09 0.09 0.01 0.02 0.02 -0.16 -0.03 0.12 14 8 -0.01 0.02 0.04 0.04 -0.02 -0.10 -0.01 0.00 0.02 15 6 0.00 -0.10 -0.12 -0.01 -0.03 -0.02 0.07 0.04 -0.05 16 1 -0.46 -0.23 0.06 -0.09 -0.04 0.01 -0.33 -0.13 0.10 17 1 -0.18 -0.03 0.20 -0.04 -0.01 0.04 -0.20 0.02 0.22 18 1 0.42 0.43 0.19 0.08 0.08 0.04 0.08 -0.05 0.09 19 6 0.01 -0.02 -0.04 -0.02 0.01 0.09 0.00 0.00 -0.01 20 1 -0.01 -0.14 0.00 0.01 0.35 -0.01 0.01 -0.03 0.01 21 1 0.00 0.13 0.09 0.01 -0.35 -0.22 -0.02 0.02 0.01 22 1 -0.03 -0.03 0.05 0.07 0.06 -0.15 -0.02 0.00 0.04 37 38 39 A A A Frequencies -- 1219.3774 1237.6546 1238.2708 Red. masses -- 1.6279 1.0971 1.0568 Frc consts -- 1.4261 0.9902 0.9548 IR Inten -- 82.2581 48.5450 29.7805 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.24 -0.13 0.52 0.01 0.00 0.01 0.01 0.00 0.01 3 6 -0.04 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.40 0.19 -0.10 0.03 0.02 -0.01 0.01 0.00 0.00 5 6 -0.05 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.28 -0.19 0.07 -0.03 -0.01 0.00 0.04 0.03 0.00 7 6 0.04 0.12 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.05 -0.44 0.21 -0.04 -0.19 0.06 0.00 -0.02 0.01 9 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.08 -0.06 0.00 0.04 0.04 0.00 0.00 0.00 11 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 15 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 0.04 -0.04 16 1 0.00 0.01 0.00 -0.03 0.02 0.01 0.51 -0.23 -0.16 17 1 0.01 0.00 0.00 0.01 0.00 0.01 -0.36 -0.07 0.11 18 1 0.01 0.02 0.00 -0.02 0.01 -0.03 0.29 -0.31 0.57 19 6 0.00 0.00 -0.01 0.05 -0.01 0.05 0.00 0.00 0.00 20 1 0.06 0.04 0.05 -0.44 0.20 -0.52 -0.02 0.01 -0.02 21 1 -0.03 0.04 0.03 -0.41 0.15 0.20 -0.02 0.01 0.01 22 1 -0.04 0.01 0.09 0.20 -0.26 -0.32 0.01 -0.01 -0.02 40 41 42 A A A Frequencies -- 1241.2185 1245.4594 1252.2501 Red. masses -- 1.2315 1.0764 1.5036 Frc consts -- 1.1178 0.9838 1.3892 IR Inten -- 24.3455 28.3766 69.3703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 2 1 -0.01 0.01 -0.02 0.03 -0.02 0.04 -0.02 0.01 -0.01 3 6 0.02 0.01 0.00 -0.03 -0.01 0.02 0.04 0.01 -0.01 4 1 -0.05 -0.04 0.01 0.04 0.02 0.01 -0.06 -0.05 0.00 5 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 6 1 0.04 0.00 0.01 0.23 0.16 -0.04 -0.14 -0.14 0.04 7 6 0.00 0.01 0.03 -0.01 0.01 -0.01 0.00 0.01 0.05 8 1 0.08 0.38 -0.12 -0.02 -0.08 0.03 0.11 0.47 -0.14 9 6 -0.02 -0.01 0.01 0.01 0.00 0.00 -0.04 -0.01 0.02 10 6 0.01 -0.07 -0.08 0.00 0.01 0.01 0.02 -0.11 -0.12 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.02 14 8 -0.01 0.01 0.04 0.00 0.00 -0.01 -0.03 0.01 0.07 15 6 0.00 0.00 0.00 0.03 -0.02 -0.05 0.00 -0.01 -0.01 16 1 0.01 0.02 -0.01 -0.19 0.52 0.02 0.01 0.17 -0.02 17 1 0.01 0.01 0.01 -0.12 0.17 0.64 0.01 0.06 0.17 18 1 0.00 0.00 0.00 -0.10 -0.35 0.03 0.00 -0.06 0.02 19 6 0.05 0.00 -0.05 0.00 0.00 0.00 -0.02 -0.03 0.03 20 1 0.09 0.30 -0.02 0.03 0.00 0.03 -0.20 -0.06 -0.18 21 1 -0.61 0.03 0.10 -0.02 -0.04 -0.03 0.31 0.33 0.23 22 1 -0.18 -0.25 0.49 -0.02 -0.02 0.05 0.15 0.26 -0.42 43 44 45 A A A Frequencies -- 1261.0669 1334.0492 1335.1086 Red. masses -- 1.5335 1.1994 1.2027 Frc consts -- 1.4368 1.2577 1.2631 IR Inten -- 222.6109 64.3368 65.2858 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 0.10 -0.08 0.14 0.01 -0.01 0.02 0.00 0.01 0.00 3 6 -0.08 -0.02 0.07 0.00 0.00 0.01 0.01 0.01 -0.01 4 1 0.10 0.02 0.05 0.00 0.00 0.01 0.00 -0.01 -0.01 5 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 6 1 0.69 0.48 -0.11 0.05 0.03 -0.01 -0.03 -0.03 0.01 7 6 -0.02 0.06 0.01 0.00 0.01 0.01 0.00 0.00 0.01 8 1 0.01 0.08 -0.02 0.01 0.06 -0.02 0.02 0.06 -0.02 9 6 0.10 0.04 -0.04 0.03 0.01 -0.01 -0.04 -0.02 0.01 10 6 0.02 -0.06 -0.05 0.01 -0.04 -0.03 0.01 -0.03 -0.03 11 8 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 12 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 13 8 -0.05 0.00 0.04 -0.04 -0.02 0.01 0.05 0.02 -0.02 14 8 -0.01 0.00 0.03 -0.01 0.04 0.04 -0.01 0.03 0.03 15 6 0.01 0.02 0.01 -0.04 -0.03 0.00 0.05 0.04 0.00 16 1 -0.09 -0.25 0.05 0.25 0.24 -0.10 -0.32 -0.30 0.12 17 1 -0.06 -0.09 -0.21 0.32 0.13 0.06 -0.41 -0.17 -0.08 18 1 -0.03 0.05 -0.06 0.18 0.29 0.11 -0.23 -0.36 -0.13 19 6 0.00 0.00 0.01 0.00 0.06 0.02 0.00 0.05 0.02 20 1 -0.05 0.00 -0.05 -0.15 -0.42 -0.03 -0.12 -0.33 -0.02 21 1 0.07 0.12 0.09 -0.04 -0.35 -0.28 -0.03 -0.28 -0.22 22 1 0.03 0.08 -0.10 0.11 -0.42 -0.09 0.08 -0.33 -0.07 46 47 48 A A A Frequencies -- 1418.9863 1474.7598 1517.5027 Red. masses -- 6.7111 7.3095 6.4797 Frc consts -- 7.9616 9.3666 8.7916 IR Inten -- 14.1270 41.2869 39.3124 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.19 0.31 0.03 0.19 -0.25 0.41 0.12 0.18 2 1 0.06 -0.23 -0.13 0.17 0.05 0.25 0.26 0.22 -0.28 3 6 -0.25 -0.09 0.04 -0.26 -0.18 0.22 -0.33 -0.01 -0.32 4 1 -0.08 0.23 0.08 0.26 0.22 0.16 0.06 0.23 -0.35 5 6 0.30 0.14 -0.07 0.32 0.22 -0.21 -0.11 -0.09 0.11 6 1 -0.49 -0.03 -0.19 -0.33 -0.17 -0.16 -0.13 0.10 -0.01 7 6 -0.01 0.32 -0.25 -0.04 -0.26 0.22 -0.05 -0.16 0.10 8 1 -0.23 -0.05 -0.07 0.10 0.13 0.04 0.10 0.30 -0.04 9 6 -0.09 -0.04 0.04 -0.06 -0.04 0.02 0.04 0.02 -0.03 10 6 0.05 -0.08 -0.04 -0.02 0.04 0.01 0.00 0.00 0.02 11 8 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.01 0.01 12 8 -0.02 -0.03 0.02 0.02 0.03 -0.02 0.01 0.03 -0.02 13 8 0.00 -0.01 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.01 14 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 16 1 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1793.5383 1808.5914 2667.6364 Red. masses -- 12.6831 11.6899 1.0917 Frc consts -- 24.0379 22.5291 4.5772 IR Inten -- 548.1648 297.5414 58.1992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 2 1 0.01 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.01 0.02 0.01 -0.03 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.01 -0.04 -0.06 -0.04 0.00 0.00 0.00 6 1 -0.05 -0.06 0.01 -0.27 -0.13 0.05 0.00 0.00 0.00 7 6 0.01 0.08 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 8 1 -0.07 -0.06 0.01 0.02 0.00 0.01 0.00 0.00 -0.01 9 6 -0.01 0.10 0.15 0.05 0.48 0.59 0.00 0.00 0.00 10 6 -0.27 -0.56 0.50 0.06 0.14 -0.09 0.00 0.00 0.00 11 8 0.00 -0.07 -0.09 0.00 -0.30 -0.39 0.00 0.00 0.00 12 8 0.19 0.34 -0.35 -0.04 -0.07 0.07 0.00 0.00 0.00 13 8 0.01 0.00 -0.01 0.01 -0.02 -0.03 0.00 0.00 0.00 14 8 0.02 0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 16 1 -0.02 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 -0.01 17 1 -0.01 0.01 0.01 -0.05 -0.01 0.02 0.00 0.00 0.00 18 1 -0.01 -0.02 0.00 -0.07 -0.08 -0.03 0.01 0.00 0.00 19 6 -0.01 -0.02 0.01 0.00 0.01 0.00 -0.06 0.03 -0.06 20 1 0.03 0.12 0.02 0.00 -0.03 0.00 0.00 0.01 -0.06 21 1 -0.04 0.06 0.04 0.01 -0.01 -0.01 0.05 -0.42 0.53 22 1 -0.03 0.04 0.04 -0.01 -0.03 -0.02 0.66 0.11 0.28 52 53 54 A A A Frequencies -- 2672.4231 2685.7438 2688.3119 Red. masses -- 1.0910 1.0909 1.0916 Frc consts -- 4.5909 4.6364 4.6483 IR Inten -- 59.9540 71.5162 57.1039 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 6 0.03 -0.04 0.07 0.00 0.00 0.00 -0.05 0.05 0.05 16 1 -0.21 -0.06 -0.72 0.01 0.00 0.04 -0.15 0.01 -0.38 17 1 -0.21 0.60 -0.18 -0.01 0.02 -0.01 0.15 -0.44 0.19 18 1 0.04 -0.03 0.02 -0.04 0.02 0.03 0.57 -0.23 -0.43 19 6 0.00 0.00 0.00 0.06 0.02 -0.05 0.01 0.00 0.00 20 1 -0.01 0.00 0.01 -0.51 0.13 0.48 -0.04 0.01 0.04 21 1 0.00 0.00 0.00 0.09 -0.32 0.40 0.01 -0.02 0.02 22 1 -0.01 0.00 -0.01 -0.39 -0.05 -0.22 -0.03 0.00 -0.02 55 56 57 A A A Frequencies -- 2707.1769 2716.2308 2752.6895 Red. masses -- 1.0706 1.0697 1.0231 Frc consts -- 4.6228 4.6500 4.5674 IR Inten -- 112.2906 181.7599 24.6301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 -0.05 -0.05 0.01 -0.02 -0.02 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 0.02 -0.11 0.00 0.00 -0.01 0.00 0.00 0.03 5 6 0.02 -0.03 -0.06 0.01 -0.01 -0.03 0.00 0.00 0.00 6 1 -0.21 0.42 0.76 -0.10 0.20 0.37 0.00 0.01 0.01 7 6 0.01 0.01 0.03 -0.02 -0.02 -0.06 0.00 0.00 0.00 8 1 -0.11 -0.12 -0.40 0.22 0.25 0.83 0.00 0.00 0.01 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.03 17 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.03 -0.01 18 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.01 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.02 20 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.49 -0.11 -0.46 21 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.30 0.41 22 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.47 -0.06 -0.20 58 59 60 A A A Frequencies -- 2755.6975 2763.0293 2772.9539 Red. masses -- 1.0224 1.0764 1.0843 Frc consts -- 4.5744 4.8416 4.9123 IR Inten -- 36.7103 108.6577 163.5136 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.06 -0.05 0.01 2 1 0.02 0.01 0.00 0.36 0.30 -0.06 0.66 0.56 -0.10 3 6 0.00 0.00 0.00 -0.01 0.01 -0.07 0.01 -0.01 0.04 4 1 -0.01 0.01 -0.03 0.15 -0.14 0.85 -0.08 0.08 -0.45 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 -0.03 0.05 0.09 0.01 -0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 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 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.14 0.02 0.50 0.00 0.00 0.01 -0.01 0.00 -0.02 17 1 -0.19 0.50 -0.17 0.00 0.01 0.00 0.01 -0.02 0.01 18 1 0.48 -0.21 -0.37 0.01 0.00 -0.01 -0.02 0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 0.02 -0.01 0.00 0.01 0.02 0.00 -0.02 21 1 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 22 1 0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1405.625872457.970842954.74580 X 0.99974 0.01672 -0.01560 Y -0.01615 0.99923 0.03588 Z 0.01619 -0.03562 0.99923 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06162 0.03524 0.02931 Rotational constants (GHZ): 1.28394 0.73424 0.61079 1 imaginary frequencies ignored. Zero-point vibrational energy 406983.2 (Joules/Mol) 97.27131 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.84 50.62 64.85 99.79 120.89 (Kelvin) 145.58 185.24 237.31 259.12 360.62 390.94 419.84 502.21 558.01 690.32 826.41 873.14 921.61 959.96 1053.57 1188.11 1247.23 1281.31 1328.19 1363.39 1402.57 1529.17 1535.18 1560.93 1576.74 1596.18 1602.68 1614.28 1628.07 1703.64 1754.41 1780.71 1781.59 1785.83 1791.94 1801.71 1814.39 1919.40 1920.92 2041.60 2121.85 2183.35 2580.50 2602.16 3838.13 3845.02 3864.18 3867.88 3895.02 3908.05 3960.50 3964.83 3975.38 3989.66 Zero-point correction= 0.155012 (Hartree/Particle) Thermal correction to Energy= 0.168310 Thermal correction to Enthalpy= 0.169255 Thermal correction to Gibbs Free Energy= 0.112456 Sum of electronic and zero-point Energies= 0.004427 Sum of electronic and thermal Energies= 0.017726 Sum of electronic and thermal Enthalpies= 0.018670 Sum of electronic and thermal Free Energies= -0.038128 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.616 44.999 119.542 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.702 Vibrational 103.839 39.038 47.539 Vibration 1 0.593 1.985 6.496 Vibration 2 0.594 1.982 5.513 Vibration 3 0.595 1.979 5.023 Vibration 4 0.598 1.969 4.171 Vibration 5 0.601 1.960 3.795 Vibration 6 0.604 1.948 3.431 Vibration 7 0.611 1.924 2.965 Vibration 8 0.623 1.886 2.492 Vibration 9 0.629 1.867 2.327 Vibration 10 0.663 1.762 1.726 Vibration 11 0.675 1.725 1.585 Vibration 12 0.687 1.689 1.463 Vibration 13 0.726 1.577 1.170 Vibration 14 0.756 1.496 1.008 Vibration 15 0.836 1.295 0.711 Vibration 16 0.931 1.087 0.496 Vibration 17 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.187843D-51 -51.726204 -119.103987 Total V=0 0.375040D+20 19.574078 45.070980 Vib (Bot) 0.188415D-65 -65.724885 -151.337140 Vib (Bot) 1 0.966233D+01 0.985082 2.268235 Vib (Bot) 2 0.588248D+01 0.769561 1.771979 Vib (Bot) 3 0.458822D+01 0.661644 1.523492 Vib (Bot) 4 0.297377D+01 0.473308 1.089832 Vib (Bot) 5 0.244955D+01 0.389086 0.895903 Vib (Bot) 6 0.202780D+01 0.307025 0.706952 Vib (Bot) 7 0.158394D+01 0.199739 0.459917 Vib (Bot) 8 0.122382D+01 0.087718 0.201977 Vib (Bot) 9 0.111518D+01 0.047343 0.109011 Vib (Bot) 10 0.778433D+00 -0.108779 -0.250473 Vib (Bot) 11 0.710639D+00 -0.148351 -0.341591 Vib (Bot) 12 0.654701D+00 -0.183957 -0.423576 Vib (Bot) 13 0.528894D+00 -0.276631 -0.636967 Vib (Bot) 14 0.463615D+00 -0.333843 -0.768702 Vib (Bot) 15 0.348642D+00 -0.457620 -1.053710 Vib (Bot) 16 0.266788D+00 -0.573834 -1.321302 Vib (Bot) 17 0.244314D+00 -0.612051 -1.409300 Vib (V=0) 0.376182D+06 5.575398 12.837828 Vib (V=0) 1 0.101753D+02 1.007545 2.319959 Vib (V=0) 2 0.640370D+01 0.806431 1.856875 Vib (V=0) 3 0.511538D+01 0.708878 1.632252 Vib (V=0) 4 0.351552D+01 0.545989 1.257186 Vib (V=0) 5 0.300006D+01 0.477129 1.098631 Vib (V=0) 6 0.258854D+01 0.413054 0.951092 Vib (V=0) 7 0.216099D+01 0.334652 0.770565 Vib (V=0) 8 0.182202D+01 0.260553 0.599946 Vib (V=0) 9 0.172214D+01 0.236067 0.543565 Vib (V=0) 10 0.142518D+01 0.153870 0.354298 Vib (V=0) 11 0.136891D+01 0.136376 0.314016 Vib (V=0) 12 0.132379D+01 0.121820 0.280501 Vib (V=0) 13 0.122782D+01 0.089136 0.205244 Vib (V=0) 14 0.118186D+01 0.072568 0.167093 Vib (V=0) 15 0.110955D+01 0.045147 0.103955 Vib (V=0) 16 0.106672D+01 0.028052 0.064592 Vib (V=0) 17 0.105650D+01 0.023868 0.054959 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.114375D+07 6.058330 13.949820 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005998 -0.000002676 0.000000639 2 1 0.000000029 -0.000000401 -0.000000020 3 6 -0.000003771 0.000000151 -0.000001288 4 1 0.000000000 0.000000057 0.000000080 5 6 -0.000004952 0.000001452 -0.000000262 6 1 0.000001076 0.000000350 0.000000201 7 6 0.000001662 -0.000000139 -0.000000227 8 1 0.000000374 0.000000264 -0.000000225 9 6 0.000000743 0.000001652 -0.000001110 10 6 -0.000000960 -0.000000145 0.000001788 11 8 -0.000000766 -0.000000586 0.000000649 12 8 0.000000541 0.000000126 -0.000000339 13 8 -0.000001829 0.000000027 0.000001491 14 8 0.000001267 0.000000281 -0.000000404 15 6 0.000001106 0.000000544 -0.000000760 16 1 -0.000000483 0.000000676 -0.000000404 17 1 -0.000000202 -0.000000681 -0.000000142 18 1 0.000000391 -0.000000992 -0.000000076 19 6 -0.000001071 -0.000000180 -0.000000171 20 1 -0.000000124 -0.000000450 0.000000006 21 1 0.000000042 0.000000375 0.000000265 22 1 0.000000928 0.000000294 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005998 RMS 0.000001325 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004573 RMS 0.000000874 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06821 0.00030 0.00058 0.00106 0.00359 Eigenvalues --- 0.00812 0.01030 0.01326 0.01432 0.01547 Eigenvalues --- 0.02068 0.02279 0.02928 0.03466 0.03695 Eigenvalues --- 0.03908 0.04069 0.04662 0.06003 0.06016 Eigenvalues --- 0.06049 0.06065 0.06407 0.08101 0.08700 Eigenvalues --- 0.08922 0.11378 0.11426 0.13615 0.13759 Eigenvalues --- 0.14268 0.14310 0.14665 0.14911 0.14985 Eigenvalues --- 0.17299 0.18130 0.21496 0.21868 0.25829 Eigenvalues --- 0.25879 0.25916 0.26086 0.26230 0.26292 Eigenvalues --- 0.26696 0.27162 0.27644 0.27693 0.34127 Eigenvalues --- 0.35219 0.36814 0.37543 0.41738 0.43090 Eigenvalues --- 0.50540 0.51367 0.52896 0.90834 0.91239 Eigenvectors required to have negative eigenvalues: R7 D10 D11 D7 D14 1 -0.66206 0.25595 0.24012 0.21129 0.19173 R3 R5 A12 A16 R2 1 0.15947 0.15293 -0.14632 -0.14018 -0.13559 Angle between quadratic step and forces= 82.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037327 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R2 2.62309 0.00000 0.00000 0.00000 0.00000 2.62309 R3 2.69076 0.00000 0.00000 -0.00001 -0.00001 2.69075 R4 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R5 2.68886 0.00000 0.00000 -0.00001 -0.00001 2.68886 R6 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R7 3.99187 0.00000 0.00000 0.00001 0.00001 3.99188 R8 2.80594 0.00000 0.00000 0.00000 0.00000 2.80594 R9 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R10 2.80271 0.00000 0.00000 0.00000 0.00000 2.80271 R11 2.28473 0.00000 0.00000 0.00000 0.00000 2.28473 R12 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R13 2.28842 0.00000 0.00000 0.00000 0.00000 2.28842 R14 2.59953 0.00000 0.00000 0.00000 0.00000 2.59953 R15 2.74568 0.00000 0.00000 0.00000 0.00000 2.74569 R16 2.74981 0.00000 0.00000 0.00000 0.00000 2.74981 R17 2.06959 0.00000 0.00000 -0.00001 -0.00001 2.06958 R18 2.06898 0.00000 0.00000 0.00000 0.00000 2.06899 R19 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R20 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 R21 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 R22 2.07255 0.00000 0.00000 0.00000 0.00000 2.07256 A1 2.26548 0.00000 0.00000 0.00000 0.00000 2.26548 A2 2.19974 0.00000 0.00000 0.00000 0.00000 2.19974 A3 1.81193 0.00000 0.00000 0.00001 0.00001 1.81194 A4 2.26867 0.00000 0.00000 0.00001 0.00001 2.26867 A5 1.80010 0.00000 0.00000 -0.00001 -0.00001 1.80009 A6 2.20882 0.00000 0.00000 0.00000 0.00000 2.20882 A7 2.13341 0.00000 0.00000 0.00000 0.00000 2.13342 A8 1.30335 0.00000 0.00000 0.00000 0.00000 1.30335 A9 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A10 1.48918 0.00000 0.00000 0.00001 0.00001 1.48918 A11 1.99302 0.00000 0.00000 0.00000 0.00000 1.99302 A12 2.27777 0.00000 0.00000 -0.00002 -0.00002 2.27775 A13 1.29460 0.00000 0.00000 -0.00001 -0.00001 1.29459 A14 2.09418 0.00000 0.00000 0.00001 0.00001 2.09419 A15 2.17568 0.00000 0.00000 -0.00002 -0.00002 2.17567 A16 2.19121 0.00000 0.00000 0.00001 0.00001 2.19123 A17 1.57220 0.00000 0.00000 -0.00002 -0.00002 1.57218 A18 1.96116 0.00000 0.00000 0.00001 0.00001 1.96117 A19 2.26717 0.00000 0.00000 0.00000 0.00000 2.26717 A20 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A21 2.13031 0.00000 0.00000 0.00000 0.00000 2.13031 A22 2.22299 0.00000 0.00000 0.00000 0.00000 2.22299 A23 1.92301 0.00000 0.00000 0.00000 0.00000 1.92302 A24 2.13567 0.00000 0.00000 0.00000 0.00000 2.13567 A25 2.04127 0.00000 0.00000 -0.00001 -0.00001 2.04126 A26 2.03448 0.00000 0.00000 0.00001 0.00001 2.03448 A27 1.92894 0.00000 0.00000 -0.00004 -0.00004 1.92889 A28 1.88995 0.00000 0.00000 0.00005 0.00005 1.89000 A29 1.79368 0.00000 0.00000 -0.00001 -0.00001 1.79367 A30 1.93625 0.00000 0.00000 0.00000 0.00000 1.93625 A31 1.95644 0.00000 0.00000 0.00001 0.00001 1.95644 A32 1.95273 0.00000 0.00000 -0.00001 -0.00001 1.95272 A33 1.79415 0.00000 0.00000 0.00001 0.00001 1.79417 A34 1.93510 0.00000 0.00000 0.00001 0.00001 1.93511 A35 1.87604 0.00000 0.00000 -0.00002 -0.00002 1.87601 A36 1.95644 0.00000 0.00000 -0.00001 -0.00001 1.95643 A37 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A38 1.94199 0.00000 0.00000 0.00001 0.00001 1.94200 D1 0.58972 0.00000 0.00000 0.00002 0.00002 0.58974 D2 -2.66158 0.00000 0.00000 0.00001 0.00001 -2.66157 D3 -2.66614 0.00000 0.00000 0.00003 0.00003 -2.66611 D4 0.36574 0.00000 0.00000 0.00003 0.00003 0.36577 D5 2.78673 0.00000 0.00000 -0.00001 -0.00001 2.78673 D6 0.65248 0.00000 0.00000 -0.00001 -0.00001 0.65247 D7 -2.12108 0.00000 0.00000 -0.00004 -0.00004 -2.12112 D8 -0.24632 0.00000 0.00000 -0.00002 -0.00002 -0.24634 D9 -2.38057 0.00000 0.00000 -0.00003 -0.00003 -2.38060 D10 1.12905 0.00000 0.00000 -0.00005 -0.00005 1.12900 D11 1.04939 0.00000 0.00000 -0.00001 -0.00001 1.04938 D12 -0.24518 0.00000 0.00000 -0.00002 -0.00002 -0.24519 D13 -2.48409 0.00000 0.00000 0.00001 0.00001 -2.48409 D14 -2.19683 0.00000 0.00000 -0.00002 -0.00002 -2.19685 D15 2.79179 0.00000 0.00000 -0.00002 -0.00002 2.79177 D16 0.55287 0.00000 0.00000 0.00000 0.00000 0.55287 D17 0.24186 0.00000 0.00000 0.00002 0.00002 0.24187 D18 2.26376 0.00000 0.00000 0.00002 0.00002 2.26378 D19 -1.96083 0.00000 0.00000 0.00002 0.00002 -1.96081 D20 -1.94439 0.00000 0.00000 0.00002 0.00002 -1.94437 D21 0.07751 0.00000 0.00000 0.00002 0.00002 0.07754 D22 2.13611 0.00000 0.00000 0.00002 0.00002 2.13613 D23 2.27771 0.00000 0.00000 0.00002 0.00002 2.27773 D24 -1.98358 0.00000 0.00000 0.00003 0.00003 -1.98355 D25 0.07502 0.00000 0.00000 0.00003 0.00003 0.07504 D26 0.38563 0.00000 0.00000 -0.00031 -0.00031 0.38531 D27 -2.76006 0.00000 0.00000 -0.00035 -0.00035 -2.76041 D28 -3.11799 0.00000 0.00000 -0.00030 -0.00030 -3.11829 D29 0.01951 0.00000 0.00000 -0.00033 -0.00033 0.01918 D30 -1.27772 0.00000 0.00000 -0.00030 -0.00030 -1.27802 D31 1.85978 0.00000 0.00000 -0.00034 -0.00034 1.85944 D32 -2.82226 0.00000 0.00000 -0.00007 -0.00007 -2.82233 D33 0.37771 0.00000 0.00000 -0.00009 -0.00009 0.37763 D34 -1.58836 0.00000 0.00000 -0.00010 -0.00010 -1.58845 D35 1.61162 0.00000 0.00000 -0.00011 -0.00011 1.61151 D36 0.66302 0.00000 0.00000 -0.00009 -0.00009 0.66293 D37 -2.42019 0.00000 0.00000 -0.00011 -0.00011 -2.42029 D38 -3.07780 0.00000 0.00000 0.00002 0.00002 -3.07778 D39 0.06009 0.00000 0.00000 -0.00001 -0.00001 0.06007 D40 -3.02633 0.00000 0.00000 0.00004 0.00004 -3.02628 D41 0.17020 0.00000 0.00000 0.00003 0.00003 0.17022 D42 -0.77289 0.00000 0.00000 -0.00070 -0.00070 -0.77359 D43 1.35128 0.00000 0.00000 -0.00069 -0.00069 1.35059 D44 -2.86342 0.00000 0.00000 -0.00068 -0.00068 -2.86410 D45 -2.78495 0.00000 0.00000 0.00021 0.00021 -2.78474 D46 -0.69120 0.00000 0.00000 0.00022 0.00022 -0.69098 D47 1.43487 0.00000 0.00000 0.00022 0.00022 1.43508 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001630 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-9.427526D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3881 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4239 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0772 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4229 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0961 -DE/DX = 0.0 ! ! R7 R(5,7) 2.1124 -DE/DX = 0.0 ! ! R8 R(5,9) 1.4848 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0957 -DE/DX = 0.0 ! ! R10 R(7,10) 1.4831 -DE/DX = 0.0 ! ! R11 R(9,11) 1.209 -DE/DX = 0.0 ! ! R12 R(9,13) 1.3777 -DE/DX = 0.0 ! ! R13 R(10,12) 1.211 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3756 -DE/DX = 0.0 ! ! R15 R(13,15) 1.453 -DE/DX = 0.0 ! ! R16 R(14,19) 1.4551 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0952 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0949 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0949 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0944 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0952 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,3) 129.8025 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.0359 -DE/DX = 0.0 ! ! A3 A(3,1,7) 103.8161 -DE/DX = 0.0 ! ! A4 A(1,3,4) 129.9849 -DE/DX = 0.0 ! ! A5 A(1,3,5) 103.1382 -DE/DX = 0.0 ! ! A6 A(4,3,5) 126.5562 -DE/DX = 0.0 ! ! A7 A(3,5,6) 122.2355 -DE/DX = 0.0 ! ! A8 A(3,5,7) 74.6764 -DE/DX = 0.0 ! ! A9 A(3,5,9) 120.0342 -DE/DX = 0.0 ! ! A10 A(6,5,7) 85.3235 -DE/DX = 0.0 ! ! A11 A(6,5,9) 114.1919 -DE/DX = 0.0 ! ! A12 A(7,5,9) 130.5064 -DE/DX = 0.0 ! ! A13 A(1,7,5) 74.175 -DE/DX = 0.0 ! ! A14 A(1,7,8) 119.9874 -DE/DX = 0.0 ! ! A15 A(1,7,10) 124.6574 -DE/DX = 0.0 ! ! A16 A(5,7,8) 125.5474 -DE/DX = 0.0 ! ! A17 A(5,7,10) 90.0803 -DE/DX = 0.0 ! ! A18 A(8,7,10) 112.3659 -DE/DX = 0.0 ! ! A19 A(5,9,11) 129.8994 -DE/DX = 0.0 ! ! A20 A(5,9,13) 108.0424 -DE/DX = 0.0 ! ! A21 A(11,9,13) 122.0578 -DE/DX = 0.0 ! ! A22 A(7,10,12) 127.3682 -DE/DX = 0.0 ! ! A23 A(7,10,14) 110.1806 -DE/DX = 0.0 ! ! A24 A(12,10,14) 122.365 -DE/DX = 0.0 ! ! A25 A(9,13,15) 116.9564 -DE/DX = 0.0 ! ! A26 A(10,14,19) 116.567 -DE/DX = 0.0 ! ! A27 A(13,15,16) 110.5198 -DE/DX = 0.0 ! ! A28 A(13,15,17) 108.2862 -DE/DX = 0.0 ! ! A29 A(13,15,18) 102.7702 -DE/DX = 0.0 ! ! A30 A(16,15,17) 110.9392 -DE/DX = 0.0 ! ! A31 A(16,15,18) 112.0955 -DE/DX = 0.0 ! ! A32 A(17,15,18) 111.8831 -DE/DX = 0.0 ! ! A33 A(14,19,20) 102.7973 -DE/DX = 0.0 ! ! A34 A(14,19,21) 110.873 -DE/DX = 0.0 ! ! A35 A(14,19,22) 107.4891 -DE/DX = 0.0 ! ! A36 A(20,19,21) 112.0955 -DE/DX = 0.0 ! ! A37 A(20,19,22) 111.9169 -DE/DX = 0.0 ! ! A38 A(21,19,22) 111.268 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 33.7885 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -152.4973 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -152.7587 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 20.9555 -DE/DX = 0.0 ! ! D5 D(2,1,7,5) 159.668 -DE/DX = 0.0 ! ! D6 D(2,1,7,8) 37.3844 -DE/DX = 0.0 ! ! D7 D(2,1,7,10) -121.5289 -DE/DX = 0.0 ! ! D8 D(3,1,7,5) -14.1132 -DE/DX = 0.0 ! ! D9 D(3,1,7,8) -136.3967 -DE/DX = 0.0 ! ! D10 D(3,1,7,10) 64.6899 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 60.1256 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) -14.0475 -DE/DX = 0.0 ! ! D13 D(1,3,5,9) -142.3281 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -125.8692 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) 159.9577 -DE/DX = 0.0 ! ! D16 D(4,3,5,9) 31.6771 -DE/DX = 0.0 ! ! D17 D(3,5,7,1) 13.8574 -DE/DX = 0.0 ! ! D18 D(3,5,7,8) 129.7038 -DE/DX = 0.0 ! ! D19 D(3,5,7,10) -112.3474 -DE/DX = 0.0 ! ! D20 D(6,5,7,1) -111.4052 -DE/DX = 0.0 ! ! D21 D(6,5,7,8) 4.4412 -DE/DX = 0.0 ! ! D22 D(6,5,7,10) 122.39 -DE/DX = 0.0 ! ! D23 D(9,5,7,1) 130.503 -DE/DX = 0.0 ! ! D24 D(9,5,7,8) -113.6506 -DE/DX = 0.0 ! ! D25 D(9,5,7,10) 4.2982 -DE/DX = 0.0 ! ! D26 D(3,5,9,11) 22.0947 -DE/DX = 0.0 ! ! D27 D(3,5,9,13) -158.1398 -DE/DX = 0.0 ! ! D28 D(6,5,9,11) -178.6478 -DE/DX = 0.0 ! ! D29 D(6,5,9,13) 1.1177 -DE/DX = 0.0 ! ! D30 D(7,5,9,11) -73.2079 -DE/DX = 0.0 ! ! D31 D(7,5,9,13) 106.5576 -DE/DX = 0.0 ! ! D32 D(1,7,10,12) -161.7037 -DE/DX = 0.0 ! ! D33 D(1,7,10,14) 21.6413 -DE/DX = 0.0 ! ! D34 D(5,7,10,12) -91.0061 -DE/DX = 0.0 ! ! D35 D(5,7,10,14) 92.3389 -DE/DX = 0.0 ! ! D36 D(8,7,10,12) 37.9884 -DE/DX = 0.0 ! ! D37 D(8,7,10,14) -138.6665 -DE/DX = 0.0 ! ! D38 D(5,9,13,15) -176.3451 -DE/DX = 0.0 ! ! D39 D(11,9,13,15) 3.4426 -DE/DX = 0.0 ! ! D40 D(7,10,14,19) -173.3957 -DE/DX = 0.0 ! ! D41 D(12,10,14,19) 9.7515 -DE/DX = 0.0 ! ! D42 D(9,13,15,16) -44.2834 -DE/DX = 0.0 ! ! D43 D(9,13,15,17) 77.4229 -DE/DX = 0.0 ! ! D44 D(9,13,15,18) -164.062 -DE/DX = 0.0 ! ! D45 D(10,14,19,20) -159.566 -DE/DX = 0.0 ! ! D46 D(10,14,19,21) -39.6029 -DE/DX = 0.0 ! ! 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Clark Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 10:53:23 2017.