Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9556. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-exte nsion-reactant.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.34531 2.32535 0. C -0.80206 2.32535 0. H -2.7983 1.87224 -0.90642 H -0.34915 1.87254 -0.90662 C -2.97333 1.69691 1.25787 C -0.17376 1.6968 1.25768 O -3.85986 0.81058 1.14804 O 1.07571 1.69297 1.40728 O -2.76268 2.26306 2.59668 O -0.79799 0.97444 2.21744 C -3.82363 2.06708 3.53523 H -3.97589 1.019 3.68769 H -3.56679 2.52921 4.46549 H -4.72206 2.50639 3.1548 C -0.03719 0.05132 3.00098 H 0.49166 -0.61566 2.35263 H 0.66199 0.58913 3.60664 H -0.69593 -0.51023 3.62997 C -2.34535 3.86854 -0.00027 H -3.06902 4.65545 -0.04467 C -0.80212 3.86854 0. H -0.08396 4.66098 -0.03441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5432 estimate D2E/DX2 ! ! R2 R(1,3) 1.11 estimate D2E/DX2 ! ! R3 R(1,5) 1.54 estimate D2E/DX2 ! ! R4 R(1,19) 1.5432 estimate D2E/DX2 ! ! R5 R(2,4) 1.11 estimate D2E/DX2 ! ! R6 R(2,6) 1.54 estimate D2E/DX2 ! ! R7 R(2,21) 1.5432 estimate D2E/DX2 ! ! R8 R(5,7) 1.2584 estimate D2E/DX2 ! ! R9 R(5,9) 1.4688 estimate D2E/DX2 ! ! R10 R(6,8) 1.2584 estimate D2E/DX2 ! ! R11 R(6,10) 1.3537 estimate D2E/DX2 ! ! R12 R(9,11) 1.43 estimate D2E/DX2 ! ! R13 R(10,15) 1.43 estimate D2E/DX2 ! ! R14 R(11,12) 1.07 estimate D2E/DX2 ! ! R15 R(11,13) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(15,16) 1.07 estimate D2E/DX2 ! ! R18 R(15,17) 1.07 estimate D2E/DX2 ! ! R19 R(15,18) 1.07 estimate D2E/DX2 ! ! R20 R(19,20) 1.07 estimate D2E/DX2 ! ! R21 R(19,21) 1.5432 estimate D2E/DX2 ! ! R22 R(21,22) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.0856 estimate D2E/DX2 ! ! A2 A(2,1,5) 114.0671 estimate D2E/DX2 ! ! A3 A(2,1,19) 90.0016 estimate D2E/DX2 ! ! A4 A(3,1,5) 109.5109 estimate D2E/DX2 ! ! A5 A(3,1,19) 114.0826 estimate D2E/DX2 ! ! A6 A(5,1,19) 114.0925 estimate D2E/DX2 ! ! A7 A(1,2,4) 114.0807 estimate D2E/DX2 ! ! A8 A(1,2,6) 114.0787 estimate D2E/DX2 ! ! A9 A(1,2,21) 89.9977 estimate D2E/DX2 ! ! A10 A(4,2,6) 109.5156 estimate D2E/DX2 ! ! A11 A(4,2,21) 114.0763 estimate D2E/DX2 ! ! A12 A(6,2,21) 114.0896 estimate D2E/DX2 ! ! A13 A(1,5,7) 120.2269 estimate D2E/DX2 ! ! A14 A(1,5,9) 121.9202 estimate D2E/DX2 ! ! A15 A(7,5,9) 116.8774 estimate D2E/DX2 ! ! A16 A(2,6,8) 120.2269 estimate D2E/DX2 ! ! A17 A(2,6,10) 127.4924 estimate D2E/DX2 ! ! A18 A(8,6,10) 111.8351 estimate D2E/DX2 ! ! A19 A(5,9,11) 116.0415 estimate D2E/DX2 ! ! A20 A(6,10,15) 119.1829 estimate D2E/DX2 ! ! A21 A(9,11,12) 109.4712 estimate D2E/DX2 ! ! A22 A(9,11,13) 109.4712 estimate D2E/DX2 ! ! A23 A(9,11,14) 109.4712 estimate D2E/DX2 ! ! A24 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A25 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A26 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A27 A(10,15,16) 109.4712 estimate D2E/DX2 ! ! A28 A(10,15,17) 109.4712 estimate D2E/DX2 ! ! A29 A(10,15,18) 109.4712 estimate D2E/DX2 ! ! A30 A(16,15,17) 109.4713 estimate D2E/DX2 ! ! A31 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A32 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! A33 A(1,19,20) 137.3459 estimate D2E/DX2 ! ! A34 A(1,19,21) 89.9985 estimate D2E/DX2 ! ! A35 A(20,19,21) 132.5578 estimate D2E/DX2 ! ! A36 A(2,21,19) 90.0022 estimate D2E/DX2 ! ! A37 A(2,21,22) 137.7798 estimate D2E/DX2 ! ! A38 A(19,21,22) 132.158 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0201 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -126.8854 estimate D2E/DX2 ! ! D3 D(3,1,2,21) 116.5601 estimate D2E/DX2 ! ! D4 D(5,1,2,4) 126.9129 estimate D2E/DX2 ! ! D5 D(5,1,2,6) 0.0074 estimate D2E/DX2 ! ! D6 D(5,1,2,21) -116.547 estimate D2E/DX2 ! ! D7 D(19,1,2,4) -116.53 estimate D2E/DX2 ! ! D8 D(19,1,2,6) 116.5645 estimate D2E/DX2 ! ! D9 D(19,1,2,21) 0.01 estimate D2E/DX2 ! ! D10 D(2,1,5,7) -129.253 estimate D2E/DX2 ! ! D11 D(2,1,5,9) 62.4012 estimate D2E/DX2 ! ! D12 D(3,1,5,7) -0.0227 estimate D2E/DX2 ! ! D13 D(3,1,5,9) -168.3684 estimate D2E/DX2 ! ! D14 D(19,1,5,7) 129.2245 estimate D2E/DX2 ! ! D15 D(19,1,5,9) -39.1212 estimate D2E/DX2 ! ! D16 D(2,1,19,20) 176.5 estimate D2E/DX2 ! ! D17 D(2,1,19,21) -0.01 estimate D2E/DX2 ! ! D18 D(3,1,19,20) 59.9472 estimate D2E/DX2 ! ! D19 D(3,1,19,21) -116.5628 estimate D2E/DX2 ! ! D20 D(5,1,19,20) -66.9657 estimate D2E/DX2 ! ! D21 D(5,1,19,21) 116.5243 estimate D2E/DX2 ! ! D22 D(1,2,6,8) -176.6542 estimate D2E/DX2 ! ! D23 D(1,2,6,10) 11.6612 estimate D2E/DX2 ! ! D24 D(4,2,6,8) 54.1086 estimate D2E/DX2 ! ! D25 D(4,2,6,10) -117.5761 estimate D2E/DX2 ! ! D26 D(21,2,6,8) -75.1317 estimate D2E/DX2 ! ! D27 D(21,2,6,10) 113.1836 estimate D2E/DX2 ! ! D28 D(1,2,21,19) -0.01 estimate D2E/DX2 ! ! D29 D(1,2,21,22) -177.2572 estimate D2E/DX2 ! ! D30 D(4,2,21,19) 116.5339 estimate D2E/DX2 ! ! D31 D(4,2,21,22) -60.7132 estimate D2E/DX2 ! ! D32 D(6,2,21,19) -116.5547 estimate D2E/DX2 ! ! D33 D(6,2,21,22) 66.1982 estimate D2E/DX2 ! ! D34 D(1,5,9,11) 150.3034 estimate D2E/DX2 ! ! D35 D(7,5,9,11) -18.4123 estimate D2E/DX2 ! ! D36 D(2,6,10,15) 155.678 estimate D2E/DX2 ! ! D37 D(8,6,10,15) -16.5856 estimate D2E/DX2 ! ! D38 D(5,9,11,12) 60.7087 estimate D2E/DX2 ! ! D39 D(5,9,11,13) -179.2913 estimate D2E/DX2 ! ! D40 D(5,9,11,14) -59.2913 estimate D2E/DX2 ! ! D41 D(6,10,15,16) -53.6914 estimate D2E/DX2 ! ! D42 D(6,10,15,17) 66.3086 estimate D2E/DX2 ! ! D43 D(6,10,15,18) -173.6914 estimate D2E/DX2 ! ! D44 D(1,19,21,2) 0.01 estimate D2E/DX2 ! ! D45 D(1,19,21,22) 177.5147 estimate D2E/DX2 ! ! D46 D(20,19,21,2) -176.78 estimate D2E/DX2 ! ! D47 D(20,19,21,22) 0.7248 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345310 2.325349 0.000000 2 6 0 -0.802063 2.325349 0.000000 3 1 0 -2.798304 1.872236 -0.906420 4 1 0 -0.349155 1.872536 -0.906615 5 6 0 -2.973331 1.696906 1.257875 6 6 0 -0.173757 1.696801 1.257680 7 8 0 -3.859861 0.810582 1.148042 8 8 0 1.075713 1.692975 1.407284 9 8 0 -2.762683 2.263063 2.596679 10 8 0 -0.797990 0.974436 2.217442 11 6 0 -3.823629 2.067082 3.535234 12 1 0 -3.975890 1.019001 3.687690 13 1 0 -3.566791 2.529213 4.465486 14 1 0 -4.722061 2.506389 3.154800 15 6 0 -0.037186 0.051323 3.000985 16 1 0 0.491657 -0.615659 2.352632 17 1 0 0.661988 0.589131 3.606640 18 1 0 -0.695929 -0.510225 3.629969 19 6 0 -2.345353 3.868536 -0.000270 20 1 0 -3.069023 4.655448 -0.044668 21 6 0 -0.802124 3.868539 0.000000 22 1 0 -0.083959 4.660976 -0.034407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543247 0.000000 3 H 1.110005 2.238724 0.000000 4 H 2.238666 1.110007 2.449149 0.000000 5 C 1.540000 2.586812 2.178428 3.406195 0.000000 6 C 2.586982 1.540000 3.406222 2.178490 2.799574 7 O 2.430306 3.600368 2.544568 4.204096 1.258400 8 O 3.752831 2.430306 4.515901 2.723347 4.051801 9 O 2.630745 3.254329 3.525013 4.272084 1.468775 10 O 3.022617 2.596543 3.816519 3.281428 2.484923 11 C 3.840574 4.657730 4.562625 5.642681 2.458943 12 H 4.238443 5.037736 4.818773 5.915182 2.714532 13 H 4.634020 5.256030 5.466220 6.296339 3.366556 14 H 3.954047 5.035070 4.538337 6.001597 2.704005 15 C 4.416395 3.842153 5.119308 4.322439 3.790426 16 H 4.715165 3.982225 5.256889 4.185782 4.307271 17 H 5.006610 4.262130 5.829896 4.799897 4.467595 18 H 4.892608 4.607431 5.538495 5.135991 3.960406 19 C 1.543187 2.182469 2.238635 2.964841 2.587134 20 H 2.440310 3.251225 2.926119 3.985628 3.233998 21 C 2.182397 1.543190 2.965056 2.238562 3.318490 22 H 3.251160 2.443769 3.988125 2.933679 4.336377 6 7 8 9 10 6 C 0.000000 7 O 3.792726 0.000000 8 O 1.258400 5.020529 0.000000 9 O 2.969194 2.326381 4.058688 0.000000 10 O 1.353744 3.247387 2.164120 2.380000 0.000000 11 C 4.318093 2.697923 5.354594 1.430000 3.476341 12 H 4.562958 2.550826 5.583295 2.051796 3.501809 13 H 4.742954 3.747668 5.621809 2.051796 3.890667 14 H 4.994154 2.765181 6.109798 2.051796 4.315536 15 C 2.401117 4.315405 2.544297 3.533213 1.430000 16 H 2.643703 4.735072 2.562146 4.351704 2.051796 17 H 2.728189 5.151783 2.495357 3.943405 2.051796 18 H 3.281979 4.232607 3.596267 3.609749 2.051796 19 C 3.318840 3.600478 4.291616 3.081534 3.960858 20 H 4.339616 4.102557 5.297476 3.576879 4.881043 21 C 2.587093 4.474244 3.199969 3.628235 3.645943 22 H 3.234793 5.520974 3.497476 4.455128 4.378498 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 H 1.070000 1.747303 1.747303 0.000000 15 C 4.322715 4.113558 4.554429 5.291415 0.000000 16 H 5.217024 4.940999 5.552060 6.129723 1.070000 17 H 4.723368 4.658463 4.731185 5.733064 1.070000 18 H 4.053887 3.619394 4.263581 5.053265 1.070000 19 C 4.234422 4.937566 4.819614 4.178355 5.376457 20 H 4.481603 5.289296 5.011002 4.193755 6.298096 21 C 4.987246 5.638415 5.420124 5.212881 4.915504 22 H 5.784095 6.501163 6.076477 6.027045 5.519483 16 17 18 19 20 16 H 0.000000 17 H 1.747303 0.000000 18 H 1.747303 1.747303 0.000000 19 C 5.804548 5.727862 5.922228 0.000000 20 H 6.797797 6.617207 6.768952 1.070000 0.000000 21 C 5.226545 5.089793 5.688720 1.543229 2.400011 22 H 5.819979 5.513038 6.367376 2.396461 2.985087 21 22 21 C 0.000000 22 H 1.070000 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 0.432220 1.451616 0.720415 2 6 0 -1.077854 1.304172 0.438371 3 1 0 0.666940 1.894659 1.710734 4 1 0 -1.729576 1.661004 1.263020 5 6 0 1.235594 0.150859 0.535429 6 6 0 -1.503846 -0.116536 0.023981 7 8 0 2.011311 -0.249006 1.442039 8 8 0 -2.698326 -0.352289 -0.294155 9 8 0 1.329243 -0.525822 -0.764815 10 8 0 -0.768358 -1.250852 0.094720 11 6 0 2.530121 -1.264811 -1.002908 12 1 0 2.624275 -2.038263 -0.269554 13 1 0 2.492592 -1.701479 -1.979029 14 1 0 3.372055 -0.607641 -0.938294 15 6 0 -1.437685 -2.512000 0.174758 16 1 0 -2.131743 -2.496390 0.988969 17 1 0 -1.963693 -2.695233 -0.738829 18 1 0 -0.718445 -3.288034 0.334023 19 6 0 0.555618 2.441130 -0.457321 20 1 0 1.318223 3.048552 -0.898199 21 6 0 -0.954386 2.293484 -0.739531 22 1 0 -1.600283 2.759085 -1.454326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1110893 0.9538233 0.6302284 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.816776915808 2.743157423749 1.361386786585 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.036849089736 2.464528496547 0.828401824922 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 1.260333481015 3.580385874590 3.232819010690 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -3.268425307156 3.138842927305 2.386761961622 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 2.334934528502 0.285082224451 1.011813948609 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 -2.841857969246 -0.220220442833 0.045317376797 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O7 Shell 7 SP 6 bf 19 - 22 3.800827268328 -0.470552610760 2.725058701542 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O8 Shell 8 SP 6 bf 23 - 26 -5.099096379958 -0.665729542162 -0.555872738639 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 27 - 30 2.511906083576 -0.993659720415 -1.445290364463 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O10 Shell 10 SP 6 bf 31 - 34 -1.451985786353 -2.363767924824 0.178995491421 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 35 - 38 4.781235812480 -2.390146587989 -1.895220952995 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 39 - 39 4.959160778920 -3.851757930850 -0.509382908087 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 40 - 40 4.710316067170 -3.215330258517 -3.739822387569 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 41 - 41 6.372259891078 -1.148274772865 -1.773118776059 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 42 - 45 -2.716831484001 -4.746992522377 0.330245102559 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 46 - 46 -4.028411035466 -4.717493245366 1.868881183364 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 47 - 47 -3.710841197964 -5.093251717992 -1.396185135216 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 48 - 48 -1.357664713078 -6.213483830775 0.631212005806 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 49 - 52 1.049966617161 4.613067472820 -0.864211190385 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 53 - 53 2.491079661713 5.760928601326 -1.697349963785 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C21 Shell 21 SP 6 bf 54 - 57 -1.803528662286 4.334056890072 -1.397510428239 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -3.024097123081 5.213915011788 -2.748278516777 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 433.6505549509 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) = -0.120838841729 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9969 ********************************************************************** 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 -- -1.17199 -1.14368 -1.12149 -1.10158 -1.09206 Alpha occ. eigenvalues -- -0.97433 -0.94368 -0.89131 -0.87729 -0.78194 Alpha occ. eigenvalues -- -0.76985 -0.70739 -0.67030 -0.64472 -0.63061 Alpha occ. eigenvalues -- -0.61141 -0.60660 -0.59383 -0.58553 -0.55133 Alpha occ. eigenvalues -- -0.54265 -0.52181 -0.51514 -0.49793 -0.49311 Alpha occ. eigenvalues -- -0.47885 -0.46549 -0.45730 -0.41750 -0.40505 Alpha occ. eigenvalues -- -0.40434 -0.39371 -0.36613 Alpha virt. eigenvalues -- -0.02371 -0.00496 0.00990 0.02420 0.03680 Alpha virt. eigenvalues -- 0.07731 0.08815 0.09525 0.10087 0.10789 Alpha virt. eigenvalues -- 0.12920 0.13765 0.13996 0.15742 0.16112 Alpha virt. eigenvalues -- 0.16893 0.17588 0.19478 0.19710 0.19756 Alpha virt. eigenvalues -- 0.19848 0.20050 0.20389 0.21721 0.22118 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17199 -1.14368 -1.12149 -1.10158 -1.09206 1 1 C 1S 0.04490 0.22674 0.38956 -0.18923 -0.00909 2 1PX -0.02211 0.02531 -0.12381 0.03840 -0.03054 3 1PY -0.00981 -0.06010 0.04261 -0.01279 0.01597 4 1PZ -0.01155 -0.01263 -0.09085 0.03850 -0.04262 5 2 C 1S 0.10647 0.13658 0.45015 -0.09385 0.03868 6 1PX -0.01465 0.05537 0.09752 -0.11161 0.00533 7 1PY -0.06431 0.00497 0.03797 -0.05314 0.00385 8 1PZ -0.01903 -0.00717 -0.05201 -0.00360 -0.01338 9 3 H 1S 0.01253 0.09084 0.12788 -0.06367 -0.02268 10 4 H 1S 0.03933 0.04488 0.15867 -0.01807 0.01102 11 5 C 1S 0.01254 0.48287 -0.00913 -0.02126 -0.01884 12 1PX -0.02193 0.16103 -0.13910 0.07385 -0.05703 13 1PY 0.00924 -0.07887 0.13171 -0.05852 -0.05565 14 1PZ -0.00655 0.14780 -0.05154 0.02831 -0.28604 15 6 C 1S 0.45689 0.03574 0.16299 0.15544 0.01239 16 1PX -0.08053 0.03466 -0.03610 -0.36634 0.01290 17 1PY -0.20364 0.03858 0.17513 0.07315 0.01365 18 1PZ -0.02600 0.01320 0.00553 -0.08434 0.00123 19 7 O 1S -0.01503 0.61247 -0.22601 0.10451 -0.34874 20 1PX -0.00028 -0.18581 0.03445 -0.00953 0.08621 21 1PY -0.00027 0.09874 -0.00450 0.00015 -0.06766 22 1PZ 0.00382 -0.22990 0.06882 -0.02694 0.03912 23 8 O 1S 0.40094 -0.02700 0.11408 0.60381 -0.01153 24 1PX 0.24326 -0.00270 0.06214 0.20193 -0.00089 25 1PY 0.00093 0.00720 0.05869 0.07899 0.00330 26 1PZ 0.06602 -0.00005 0.01963 0.05798 -0.00092 27 9 O 1S -0.00024 0.26454 -0.12208 0.04218 0.73101 28 1PX -0.00494 0.07585 -0.06461 0.03663 0.16659 29 1PY 0.00550 0.01064 0.03982 -0.02322 -0.05066 30 1PZ 0.00195 0.11957 -0.01435 -0.00367 0.05953 31 10 O 1S 0.59233 -0.01314 -0.25642 -0.48340 -0.00455 32 1PX -0.22374 0.01624 0.05455 0.03854 0.01042 33 1PY 0.06345 0.02660 0.08430 0.02757 0.01237 34 1PZ -0.00951 0.00485 -0.00215 -0.01737 -0.00136 35 11 C 1S -0.00442 0.12775 -0.09495 0.04747 0.34024 36 1PX 0.00108 -0.04990 0.03184 -0.01299 -0.14810 37 1PY -0.00066 0.04575 -0.02149 0.00934 0.10041 38 1PZ -0.00053 0.04532 -0.01719 0.00598 0.04151 39 12 H 1S -0.00164 0.06068 -0.04158 0.01969 0.12818 40 13 H 1S -0.00147 0.03498 -0.03276 0.01724 0.12323 41 14 H 1S -0.00173 0.05934 -0.03878 0.01960 0.13206 42 15 C 1S 0.21337 -0.02249 -0.13999 -0.15355 -0.01230 43 1PX 0.02602 -0.00206 -0.03208 -0.05780 -0.00011 44 1PY 0.15088 -0.00775 -0.06247 -0.08853 -0.00385 45 1PZ -0.01051 0.00166 0.00421 0.00118 -0.00002 46 16 H 1S 0.09265 -0.00857 -0.05188 -0.05096 -0.00536 47 17 H 1S 0.08845 -0.00933 -0.05199 -0.04814 -0.00493 48 18 H 1S 0.05910 -0.00724 -0.05213 -0.05844 -0.00345 49 19 C 1S 0.02279 0.09985 0.29305 -0.13498 0.03096 50 1PX -0.01134 -0.02343 -0.10853 0.03869 -0.01243 51 1PY -0.01193 -0.04355 -0.08902 0.03926 -0.00919 52 1PZ 0.00696 0.03631 0.07634 -0.03670 0.00002 53 20 H 1S 0.00386 0.02455 0.06974 -0.03504 0.00852 54 21 C 1S 0.03358 0.08297 0.30964 -0.09955 0.03604 55 1PX 0.00245 0.02853 0.07834 -0.05111 0.00886 56 1PY -0.02118 -0.02531 -0.08053 0.01201 -0.00837 57 1PZ 0.01519 0.03638 0.11931 -0.03782 0.01011 58 22 H 1S 0.00831 0.01744 0.07627 -0.01982 0.00990 6 7 8 9 10 O O O O O Eigenvalues -- -0.97433 -0.94368 -0.89131 -0.87729 -0.78194 1 1 C 1S 0.08574 -0.11970 -0.33779 -0.23933 -0.15777 2 1PX 0.00695 -0.10478 -0.19535 -0.01761 0.14413 3 1PY 0.08121 0.09340 -0.02611 0.19117 -0.08297 4 1PZ -0.02793 0.01109 0.00954 -0.14066 -0.15797 5 2 C 1S -0.03451 0.14505 0.37877 -0.16412 -0.18894 6 1PX 0.04104 -0.04657 -0.17729 -0.00539 -0.04115 7 1PY 0.13913 0.02550 -0.06041 0.19065 -0.16652 8 1PZ -0.00906 -0.02903 -0.04409 -0.15048 -0.16877 9 3 H 1S 0.04172 -0.03943 -0.17035 -0.13311 -0.15161 10 4 H 1S -0.00745 0.07013 0.19389 -0.09758 -0.17323 11 5 C 1S -0.03853 -0.28880 -0.15199 -0.18367 0.19303 12 1PX 0.02977 0.08819 0.07489 0.12413 -0.00101 13 1PY 0.03186 -0.02530 -0.18321 -0.13841 -0.00824 14 1PZ 0.02340 0.17488 -0.01359 -0.02247 -0.08766 15 6 C 1S -0.25828 0.06700 0.19160 -0.14552 0.27782 16 1PX -0.19558 0.04802 0.07574 -0.04886 0.10104 17 1PY 0.04337 0.03395 0.20945 -0.11947 -0.04086 18 1PZ -0.03899 0.02105 0.07007 -0.07942 -0.00892 19 7 O 1S 0.01361 0.16636 0.16904 0.19229 -0.13415 20 1PX 0.01173 0.04275 0.02764 0.05654 -0.04286 21 1PY 0.00740 -0.02469 -0.06422 -0.05295 0.01137 22 1PZ 0.00560 0.04537 0.00940 0.01216 -0.10339 23 8 O 1S 0.15701 -0.09081 -0.22022 0.11149 -0.24137 24 1PX -0.04477 0.00585 0.03314 -0.03004 0.15804 25 1PY -0.01539 0.01410 0.06451 -0.02956 -0.01477 26 1PZ -0.00722 0.00418 0.02738 -0.03342 0.02274 27 9 O 1S -0.03319 -0.30216 0.15835 0.13338 -0.14942 28 1PX 0.04751 0.19946 -0.04844 -0.02342 -0.02736 29 1PY -0.02936 -0.21558 0.00037 -0.00482 0.10589 30 1PZ -0.03905 -0.20464 0.01566 -0.01224 0.15668 31 10 O 1S -0.16667 0.04512 -0.09798 0.14277 -0.23793 32 1PX -0.03334 -0.01727 -0.01675 0.01968 -0.12413 33 1PY -0.42535 0.04984 -0.01916 -0.01286 0.28190 34 1PZ 0.01684 0.00253 0.02275 -0.03265 -0.02478 35 11 C 1S 0.08210 0.53573 -0.21429 -0.17895 0.08454 36 1PX 0.00376 0.06800 -0.07132 -0.06760 0.12345 37 1PY -0.00276 -0.05878 0.03489 0.03725 -0.04413 38 1PZ -0.00639 -0.04779 0.02166 0.01631 0.02450 39 12 H 1S 0.03627 0.24940 -0.10526 -0.09262 0.07374 40 13 H 1S 0.04052 0.27615 -0.11591 -0.09824 0.03666 41 14 H 1S 0.03759 0.25069 -0.11731 -0.09867 0.08233 42 15 C 1S 0.57427 -0.07686 0.20610 -0.18403 0.15814 43 1PX 0.01300 0.00349 -0.02453 0.04159 -0.16570 44 1PY -0.04227 0.01643 -0.06369 0.07717 -0.15806 45 1PZ 0.00313 0.00013 0.01297 -0.01608 0.01004 46 16 H 1S 0.25608 -0.03647 0.10826 -0.10612 0.14009 47 17 H 1S 0.25667 -0.03773 0.09935 -0.09456 0.13099 48 18 H 1S 0.27992 -0.03946 0.11243 -0.10241 0.07979 49 19 C 1S 0.16397 0.01952 -0.25055 0.36760 0.23759 50 1PX -0.03682 -0.06038 -0.08832 -0.11736 0.03347 51 1PY -0.01076 0.02898 0.03883 0.06602 0.05104 52 1PZ 0.01979 -0.02225 -0.07476 -0.09152 -0.12510 53 20 H 1S 0.05903 0.00098 -0.12634 0.17445 0.17719 54 21 C 1S 0.12516 0.14127 0.15475 0.41613 0.13027 55 1PX 0.05029 -0.00859 -0.12424 0.10169 0.06418 56 1PY 0.01692 -0.01589 -0.07456 0.07473 0.05208 57 1PZ 0.01981 0.02929 0.04594 -0.03732 -0.12471 58 22 H 1S 0.04226 0.05713 0.08054 0.19928 0.10204 11 12 13 14 15 O O O O O Eigenvalues -- -0.76985 -0.70739 -0.67030 -0.64472 -0.63061 1 1 C 1S -0.13570 0.15839 0.00174 -0.01160 0.03754 2 1PX 0.01055 0.04893 0.25534 -0.01603 0.06536 3 1PY -0.20300 -0.06978 -0.10936 0.17621 0.11583 4 1PZ -0.02498 0.16525 0.14337 0.24424 -0.09716 5 2 C 1S 0.06667 -0.16030 -0.02584 0.05671 -0.03956 6 1PX -0.07056 0.12150 -0.24523 -0.15805 -0.00619 7 1PY 0.10168 0.10953 -0.17039 0.22799 0.06575 8 1PZ -0.09729 -0.10257 0.01266 0.32796 -0.14916 9 3 H 1S -0.12107 0.14948 0.09381 0.17697 -0.00205 10 4 H 1S 0.03361 -0.14058 0.05591 0.29295 -0.07750 11 5 C 1S 0.31924 -0.02700 0.06571 0.02138 -0.01578 12 1PX -0.03222 -0.07023 -0.02780 0.15461 0.15850 13 1PY -0.04499 0.14812 0.20784 -0.11494 0.07577 14 1PZ -0.10200 0.13622 0.17602 -0.03204 -0.10331 15 6 C 1S -0.16499 -0.00462 0.10434 -0.07127 0.08964 16 1PX -0.04901 0.04584 -0.10389 -0.07997 -0.19000 17 1PY 0.07694 -0.21090 0.21644 -0.23691 0.01252 18 1PZ -0.03501 -0.08424 0.08267 0.16573 -0.14903 19 7 O 1S -0.25621 0.00458 -0.12154 -0.15487 0.01131 20 1PX -0.10763 -0.03658 -0.10921 -0.02937 0.13983 21 1PY 0.01763 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1S 0.10667 -0.05967 -0.06780 0.03695 0.08638 42 15 C 1S -0.07159 0.03292 -0.03698 -0.02786 -0.06053 43 1PX 0.12230 -0.15323 0.16093 -0.17783 0.05831 44 1PY 0.07824 -0.06454 0.11251 0.11281 0.28179 45 1PZ -0.00830 -0.02616 0.04279 0.09247 -0.14894 46 16 H 1S -0.08271 0.06348 -0.06443 0.10584 -0.13271 47 17 H 1S -0.07095 0.08198 -0.10536 -0.02213 -0.00568 48 18 H 1S -0.02044 -0.02027 0.00135 -0.13580 -0.15416 49 19 C 1S -0.24682 -0.31373 0.09906 0.02393 -0.06273 50 1PX -0.13670 -0.20842 0.16903 0.04592 -0.06391 51 1PY -0.02743 -0.09372 0.14121 0.15513 -0.14771 52 1PZ -0.06699 0.05854 -0.13109 0.00566 0.13870 53 20 H 1S -0.17204 -0.29740 0.21083 0.08855 -0.15486 54 21 C 1S 0.30153 0.32039 0.10366 0.03553 -0.02578 55 1PX -0.14906 -0.16263 -0.13415 -0.08312 0.01343 56 1PY -0.00305 0.07250 0.10727 0.15695 -0.10612 57 1PZ -0.04622 -0.12646 -0.19447 -0.00035 0.10219 58 22 H 1S 0.21792 0.29229 0.21385 0.09433 -0.09307 16 17 18 19 20 O O O O O Eigenvalues -- -0.61141 -0.60660 -0.59383 -0.58553 -0.55133 1 1 C 1S 0.01693 0.13458 -0.09959 0.06156 0.06597 2 1PX -0.00621 0.08982 0.05413 0.08330 -0.17556 3 1PY -0.08443 0.09817 -0.15014 0.20112 -0.25727 4 1PZ -0.17023 0.18589 -0.10740 0.06621 -0.00834 5 2 C 1S -0.05572 -0.05825 0.13428 -0.05374 0.04722 6 1PX 0.09234 -0.07698 -0.12638 -0.01950 0.21999 7 1PY -0.08695 -0.05635 0.09481 -0.08618 -0.26180 8 1PZ -0.06250 0.10199 0.06972 -0.11056 0.06143 9 3 H 1S -0.11627 0.21889 -0.14208 0.13563 -0.06910 10 4 H 1S -0.11344 0.04485 0.17399 -0.09322 -0.09396 11 5 C 1S -0.01889 -0.11376 0.04958 -0.08368 -0.03035 12 1PX -0.03218 -0.08361 0.06081 0.22092 -0.11964 13 1PY 0.10941 0.00762 0.23647 0.02576 0.04738 14 1PZ -0.08731 -0.23764 -0.05059 -0.05893 -0.02098 15 6 C 1S -0.00272 0.04238 -0.10407 0.05788 -0.00846 16 1PX -0.05166 -0.02599 0.10869 0.09415 0.08482 17 1PY 0.00058 0.04575 -0.05246 0.10707 0.08826 18 1PZ 0.28342 -0.02463 -0.03667 -0.01744 0.06969 19 7 O 1S 0.14451 0.30725 0.05086 -0.04529 0.10556 20 1PX 0.14093 0.29831 0.11498 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Eigenvalues -- -0.47885 -0.46549 -0.45730 -0.41750 -0.40505 1 1 C 1S 0.02298 -0.00373 0.03440 -0.01120 -0.02913 2 1PX 0.06999 0.01972 -0.26709 -0.05159 -0.16424 3 1PY -0.00308 -0.17051 -0.04673 0.01763 0.06136 4 1PZ -0.15762 0.26149 -0.08193 -0.01822 -0.03235 5 2 C 1S -0.07482 -0.00131 0.02192 -0.01770 -0.04120 6 1PX -0.12926 0.02814 0.28381 0.04531 0.13896 7 1PY -0.06326 0.14985 0.09439 0.06156 0.10515 8 1PZ 0.33387 -0.19683 0.00228 0.02441 0.03452 9 3 H 1S -0.08572 0.13173 -0.10229 -0.02444 -0.05261 10 4 H 1S 0.19619 -0.09137 -0.10024 -0.00498 -0.04906 11 5 C 1S 0.04984 0.09383 -0.05658 -0.00563 -0.00237 12 1PX -0.06729 -0.06174 0.10977 0.00993 0.02490 13 1PY -0.00098 0.01443 0.04106 0.00775 0.00143 14 1PZ -0.05332 -0.19240 0.07086 0.00827 -0.01071 15 6 C 1S -0.03709 -0.04785 -0.08312 -0.01245 -0.02229 16 1PX -0.07185 -0.11400 -0.20181 -0.02987 -0.01624 17 1PY 0.11353 -0.01626 -0.00862 -0.00048 0.00095 18 1PZ -0.16373 0.04897 0.02136 -0.01499 -0.00530 19 7 O 1S 0.04489 0.10153 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populations: 1 1 1 C 1S 1.12136 2 1PX 0.98714 3 1PY 0.98902 4 1PZ 1.09879 5 2 C 1S 1.11777 6 1PX 1.00678 7 1PY 0.96679 8 1PZ 1.07190 9 3 H 1S 0.80751 10 4 H 1S 0.80936 11 5 C 1S 1.14479 12 1PX 0.73281 13 1PY 0.75970 14 1PZ 0.74173 15 6 C 1S 1.12270 16 1PX 0.77627 17 1PY 0.82035 18 1PZ 0.68416 19 7 O 1S 1.87776 20 1PX 1.45746 21 1PY 1.67064 22 1PZ 1.50771 23 8 O 1S 1.87575 24 1PX 1.32284 25 1PY 1.83571 26 1PZ 1.51863 27 9 O 1S 1.86591 28 1PX 1.45286 29 1PY 1.65820 30 1PZ 1.44359 31 10 O 1S 1.82045 32 1PX 1.52951 33 1PY 1.24503 34 1PZ 1.81449 35 11 C 1S 1.08067 36 1PX 0.89231 37 1PY 1.05753 38 1PZ 1.13940 39 12 H 1S 0.85369 40 13 H 1S 0.84623 41 14 H 1S 0.86715 42 15 C 1S 1.08236 43 1PX 1.08245 44 1PY 0.81654 45 1PZ 1.16125 46 16 H 1S 0.85923 47 17 H 1S 0.84856 48 18 H 1S 0.84558 49 19 C 1S 1.17331 50 1PX 1.00388 51 1PY 0.99522 52 1PZ 0.96692 53 20 H 1S 0.82865 54 21 C 1S 1.17463 55 1PX 0.98564 56 1PY 0.97666 57 1PZ 0.98144 58 22 H 1S 0.82524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.196308 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163241 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.807514 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809358 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.379035 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.403481 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 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 4.139336 0.000000 0.000000 0.000000 20 H 0.000000 0.828645 0.000000 0.000000 21 C 0.000000 0.000000 4.118370 0.000000 22 H 0.000000 0.000000 0.000000 0.825238 Mulliken charges: 1 1 C -0.196308 2 C -0.163241 3 H 0.192486 4 H 0.190642 5 C 0.620965 6 C 0.596519 7 O -0.513569 8 O -0.552933 9 O -0.420554 10 O -0.409469 11 C -0.169909 12 H 0.146306 13 H 0.153768 14 H 0.132849 15 C -0.142598 16 H 0.140768 17 H 0.151445 18 H 0.154421 19 C -0.139336 20 H 0.171355 21 C -0.118370 22 H 0.174762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003822 2 C 0.027402 5 C 0.620965 6 C 0.596519 7 O -0.513569 8 O -0.552933 9 O -0.420554 10 O -0.409469 11 C 0.263014 15 C 0.304037 19 C 0.032018 21 C 0.056391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1182 Y= 1.2599 Z= -0.3802 Tot= 1.7270 N-N= 4.336505549509D+02 E-N=-7.831690618808D+02 KE=-3.951382052603D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.171987 -0.986082 2 O -1.143676 -0.973417 3 O -1.121495 -1.063312 4 O -1.101582 -0.920276 5 O -1.092060 -0.920616 6 O -0.974325 -0.920496 7 O -0.943677 -0.897161 8 O -0.891313 -0.866861 9 O -0.877289 -0.858209 10 O -0.781936 -0.717575 11 O -0.769853 -0.706655 12 O -0.707393 -0.674957 13 O -0.670303 -0.586189 14 O -0.644719 -0.580647 15 O -0.630610 -0.520675 16 O -0.611415 -0.528968 17 O -0.606605 -0.509518 18 O -0.593835 -0.533316 19 O -0.585530 -0.513762 20 O -0.551334 -0.494486 21 O -0.542647 -0.498344 22 O -0.521813 -0.480377 23 O -0.515144 -0.462281 24 O -0.497928 -0.425127 25 O -0.493110 -0.445344 26 O -0.478852 -0.431718 27 O -0.465488 -0.401701 28 O -0.457303 -0.367998 29 O -0.417496 -0.289696 30 O -0.405051 -0.272992 31 O -0.404344 -0.271531 32 O -0.393711 -0.262701 33 O -0.366132 -0.373921 34 V -0.023712 -0.306870 35 V -0.004963 -0.254167 36 V 0.009896 -0.232398 37 V 0.024203 -0.224920 38 V 0.036804 -0.219399 39 V 0.077309 -0.226502 40 V 0.088151 -0.214518 41 V 0.095254 -0.207944 42 V 0.100866 -0.202703 43 V 0.107894 -0.184706 44 V 0.129199 -0.123508 45 V 0.137648 -0.178452 46 V 0.139962 -0.170152 47 V 0.157415 -0.079902 48 V 0.161117 -0.089562 49 V 0.168928 -0.266319 50 V 0.175880 -0.265033 51 V 0.194777 -0.244397 52 V 0.197096 -0.245827 53 V 0.197561 -0.244288 54 V 0.198475 -0.254582 55 V 0.200499 -0.246042 56 V 0.203887 -0.233503 57 V 0.217205 -0.267409 58 V 0.221175 -0.267130 Total kinetic energy from orbitals=-3.951382052603D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010188276 0.019918824 0.031566410 2 6 0.004268539 0.012556136 0.031792548 3 1 -0.002507151 -0.001261511 0.002459766 4 1 0.002943394 -0.000775226 0.002799177 5 6 -0.070236295 -0.028903802 0.021240686 6 6 0.096077192 -0.002084014 -0.007869400 7 8 0.055571273 0.050901955 0.009852678 8 8 -0.042361564 0.011830788 -0.018707203 9 8 0.014022188 -0.001905498 -0.061032163 10 8 -0.056575413 0.004538022 -0.012640549 11 6 -0.008772571 -0.010500188 -0.006761939 12 1 -0.002514061 -0.016471495 0.002507818 13 1 0.013094657 0.008346146 0.006055004 14 1 -0.012707098 0.006499361 -0.005688835 15 6 0.017399747 -0.002803570 0.003237303 16 1 0.008222071 -0.009456168 -0.010207755 17 1 0.011075745 0.009431343 0.008945873 18 1 -0.017642864 0.000228039 0.002594692 19 6 0.150180789 -0.013633686 -0.002758630 20 1 0.005550679 -0.011600314 0.001950526 21 6 -0.150584623 -0.012979997 -0.001024670 22 1 -0.004316358 -0.011875143 0.001688664 ------------------------------------------------------------------- Cartesian Forces: Max 0.150584623 RMS 0.035193394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130398804 RMS 0.020236568 Search for a local minimum. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00234 0.00236 0.00237 0.00237 Eigenvalues --- 0.00484 0.00748 0.00782 0.01295 0.01295 Eigenvalues --- 0.02304 0.03599 0.03967 0.05296 0.05735 Eigenvalues --- 0.06344 0.07428 0.08623 0.10344 0.10344 Eigenvalues --- 0.10344 0.10344 0.11452 0.15889 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19349 0.24782 0.24919 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25413 0.26047 Eigenvalues --- 0.28234 0.28238 0.28519 0.28519 0.32599 Eigenvalues --- 0.32599 0.35887 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.40989 0.40989 0.54233 0.80209 0.80209 RFO step: Lambda=-1.05917740D-01 EMin= 2.30000032D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.05628669 RMS(Int)= 0.00090465 Iteration 2 RMS(Cart)= 0.00192034 RMS(Int)= 0.00018123 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00018123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91631 -0.00110 0.00000 0.00565 0.00513 2.92144 R2 2.09761 -0.00047 0.00000 -0.00064 -0.00064 2.09696 R3 2.91018 -0.02617 0.00000 -0.03949 -0.03949 2.87069 R4 2.91620 -0.02521 0.00000 -0.03812 -0.03813 2.87807 R5 2.09761 -0.00077 0.00000 -0.00105 -0.00105 2.09656 R6 2.91018 -0.02646 0.00000 -0.03991 -0.03991 2.87027 R7 2.91621 -0.02488 0.00000 -0.03799 -0.03794 2.87826 R8 2.37803 -0.07586 0.00000 -0.04929 -0.04929 2.32874 R9 2.77558 -0.06414 0.00000 -0.08142 -0.08142 2.69417 R10 2.37803 -0.04432 0.00000 -0.02880 -0.02880 2.34923 R11 2.55820 0.01055 0.00000 0.00960 0.00960 2.56780 R12 2.70231 0.00720 0.00000 0.00823 0.00823 2.71054 R13 2.70231 0.01432 0.00000 0.01638 0.01638 2.71869 R14 2.02201 0.01685 0.00000 0.02079 0.02079 2.04280 R15 2.02201 0.01201 0.00000 0.01482 0.01482 2.03683 R16 2.02201 0.01536 0.00000 0.01895 0.01895 2.04096 R17 2.02201 0.01614 0.00000 0.01992 0.01992 2.04192 R18 2.02201 0.01704 0.00000 0.02103 0.02103 2.04303 R19 2.02201 0.01227 0.00000 0.01514 0.01514 2.03714 R20 2.02201 -0.01237 0.00000 -0.01526 -0.01526 2.00675 R21 2.91628 -0.13040 0.00000 -0.20547 -0.20495 2.71133 R22 2.02201 -0.01175 0.00000 -0.01449 -0.01449 2.00751 A1 1.99117 0.00334 0.00000 0.00252 0.00260 1.99377 A2 1.99085 0.01823 0.00000 0.04101 0.04100 2.03185 A3 1.57082 -0.02174 0.00000 -0.03580 -0.03610 1.53472 A4 1.91132 -0.01061 0.00000 -0.01699 -0.01737 1.89395 A5 1.99112 0.00702 0.00000 0.01019 0.01021 2.00133 A6 1.99129 0.00427 0.00000 -0.00022 0.00045 1.99174 A7 1.99108 0.00450 0.00000 0.00614 0.00628 1.99736 A8 1.99105 0.01916 0.00000 0.04313 0.04313 2.03417 A9 1.57076 -0.02260 0.00000 -0.03660 -0.03691 1.53385 A10 1.91141 -0.01283 0.00000 -0.02348 -0.02389 1.88752 A11 1.99101 0.00698 0.00000 0.00896 0.00897 1.99998 A12 1.99124 0.00579 0.00000 0.00418 0.00490 1.99614 A13 2.09836 0.01602 0.00000 0.02730 0.02728 2.12564 A14 2.12791 -0.02347 0.00000 -0.03821 -0.03823 2.08968 A15 2.03990 0.00781 0.00000 0.01362 0.01359 2.05349 A16 2.09836 -0.00014 0.00000 0.00009 0.00009 2.09845 A17 2.22516 -0.04094 0.00000 -0.06746 -0.06746 2.15771 A18 1.95189 0.04110 0.00000 0.06862 0.06862 2.02051 A19 2.02531 -0.01569 0.00000 -0.02601 -0.02601 1.99930 A20 2.08013 -0.01049 0.00000 -0.01740 -0.01740 2.06274 A21 1.91063 0.00359 0.00000 0.00854 0.00847 1.91910 A22 1.91063 -0.01824 0.00000 -0.04163 -0.04169 1.86894 A23 1.91063 0.00280 0.00000 0.00679 0.00670 1.91734 A24 1.91063 0.00490 0.00000 0.00971 0.00966 1.92029 A25 1.91063 0.00163 0.00000 0.00593 0.00583 1.91647 A26 1.91063 0.00532 0.00000 0.01066 0.01059 1.92122 A27 1.91063 0.00313 0.00000 0.00756 0.00748 1.91812 A28 1.91063 0.00200 0.00000 0.00487 0.00477 1.91541 A29 1.91063 -0.01978 0.00000 -0.04496 -0.04505 1.86559 A30 1.91063 0.00189 0.00000 0.00632 0.00624 1.91687 A31 1.91063 0.00649 0.00000 0.01351 0.01344 1.92408 A32 1.91063 0.00628 0.00000 0.01269 0.01258 1.92321 A33 2.39714 -0.01455 0.00000 -0.02621 -0.02635 2.37078 A34 1.57077 0.02185 0.00000 0.03585 0.03613 1.60690 A35 2.31357 -0.00749 0.00000 -0.00994 -0.01010 2.30347 A36 1.57083 0.02249 0.00000 0.03655 0.03687 1.60770 A37 2.40471 -0.01594 0.00000 -0.02893 -0.02911 2.37561 A38 2.30659 -0.00673 0.00000 -0.00805 -0.00824 2.29835 D1 0.00035 0.00052 0.00000 0.00328 0.00333 0.00368 D2 -2.21457 -0.00250 0.00000 -0.00759 -0.00800 -2.22257 D3 2.03436 -0.00196 0.00000 -0.00361 -0.00361 2.03074 D4 2.21505 0.00481 0.00000 0.01818 0.01861 2.23366 D5 0.00013 0.00178 0.00000 0.00731 0.00727 0.00740 D6 -2.03413 0.00232 0.00000 0.01129 0.01166 -2.02247 D7 -2.03383 0.00279 0.00000 0.00921 0.00918 -2.02465 D8 2.03443 -0.00023 0.00000 -0.00166 -0.00216 2.03228 D9 0.00017 0.00031 0.00000 0.00232 0.00223 0.00241 D10 -2.25589 -0.00546 0.00000 0.00070 0.00058 -2.25531 D11 1.08911 -0.00861 0.00000 -0.01701 -0.01716 1.07195 D12 -0.00040 0.00491 0.00000 0.02315 0.02308 0.02269 D13 -2.93858 0.00177 0.00000 0.00544 0.00534 -2.93324 D14 2.25539 0.00885 0.00000 0.02221 0.02244 2.27784 D15 -0.68279 0.00570 0.00000 0.00450 0.00470 -0.67809 D16 3.08051 -0.00342 0.00000 -0.00718 -0.00722 3.07328 D17 -0.00017 -0.00031 0.00000 -0.00233 -0.00238 -0.00255 D18 1.04628 0.00214 0.00000 0.00562 0.00572 1.05199 D19 -2.03440 0.00525 0.00000 0.01047 0.01056 -2.02384 D20 -1.16877 0.00705 0.00000 0.02072 0.02077 -1.14800 D21 2.03373 0.01015 0.00000 0.02557 0.02562 2.05935 D22 -3.08320 0.01085 0.00000 0.02682 0.02683 -3.05637 D23 0.20353 0.00716 0.00000 0.00940 0.00943 0.21296 D24 0.94437 0.00003 0.00000 0.00327 0.00341 0.94778 D25 -2.05209 -0.00366 0.00000 -0.01414 -0.01399 -2.06608 D26 -1.31130 -0.00317 0.00000 0.00790 0.00773 -1.30356 D27 1.97543 -0.00686 0.00000 -0.00951 -0.00966 1.96577 D28 -0.00017 -0.00031 0.00000 -0.00233 -0.00238 -0.00255 D29 -3.09372 0.00345 0.00000 0.00688 0.00684 -3.08688 D30 2.03390 -0.00501 0.00000 -0.01174 -0.01183 2.02207 D31 -1.05965 -0.00125 0.00000 -0.00253 -0.00261 -1.06226 D32 -2.03426 -0.01174 0.00000 -0.03319 -0.03324 -2.06750 D33 1.15538 -0.00797 0.00000 -0.02398 -0.02401 1.13136 D34 2.62329 0.00710 0.00000 0.03560 0.03557 2.65886 D35 -0.32136 0.00298 0.00000 0.01667 0.01670 -0.30465 D36 2.71709 0.00550 0.00000 0.02870 0.02873 2.74582 D37 -0.28947 0.00432 0.00000 0.01625 0.01622 -0.27325 D38 1.05957 0.00268 0.00000 0.00695 0.00698 1.06654 D39 -3.12922 -0.00029 0.00000 -0.00142 -0.00143 -3.13066 D40 -1.03483 -0.00323 0.00000 -0.00970 -0.00971 -1.04454 D41 -0.93709 -0.00266 0.00000 -0.00768 -0.00769 -0.94478 D42 1.15730 0.00279 0.00000 0.00767 0.00764 1.16494 D43 -3.03149 -0.00040 0.00000 -0.00133 -0.00129 -3.03278 D44 0.00017 0.00032 0.00000 0.00233 0.00242 0.00259 D45 3.09822 -0.00360 0.00000 -0.00709 -0.00719 3.09103 D46 -3.08539 0.00367 0.00000 0.00787 0.00802 -3.07738 D47 0.01265 -0.00024 0.00000 -0.00155 -0.00159 0.01106 Item Value Threshold Converged? Maximum Force 0.130399 0.000450 NO RMS Force 0.020237 0.000300 NO Maximum Displacement 0.143702 0.001800 NO RMS Displacement 0.055796 0.001200 NO Predicted change in Energy=-4.932747D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351127 2.306436 0.047258 2 6 0 -0.805211 2.305700 0.035531 3 1 0 -2.813708 1.863171 -0.858773 4 1 0 -0.353302 1.866154 -0.877409 5 6 0 -3.017974 1.705284 1.272661 6 6 0 -0.117413 1.695686 1.244585 7 8 0 -3.901091 0.851054 1.177813 8 8 0 1.120543 1.740190 1.349133 9 8 0 -2.792056 2.283889 2.555929 10 8 0 -0.763553 0.958431 2.185520 11 6 0 -3.863103 2.096044 3.491317 12 1 0 -4.017442 1.040885 3.668461 13 1 0 -3.573364 2.585487 4.406873 14 1 0 -4.769371 2.538656 3.105007 15 6 0 0.009967 0.041264 2.979395 16 1 0 0.567700 -0.623028 2.335024 17 1 0 0.689500 0.591691 3.615083 18 1 0 -0.688330 -0.519962 3.578988 19 6 0 -2.295433 3.828417 0.052713 20 1 0 -3.005580 4.616839 0.010640 21 6 0 -0.860677 3.827769 0.045490 22 1 0 -0.154014 4.619932 0.004819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545961 0.000000 3 H 1.109665 2.242693 0.000000 4 H 2.245031 1.109451 2.460479 0.000000 5 C 1.519105 2.605247 2.147013 3.427705 0.000000 6 C 2.606930 1.518879 3.423766 2.141859 2.900712 7 O 2.408044 3.606283 2.520806 4.223881 1.232315 8 O 3.750734 2.398725 4.513126 2.673121 4.139371 9 O 2.547225 3.209429 3.440590 4.232001 1.425692 10 O 2.984907 2.537582 3.780133 3.220838 2.544310 11 C 3.767210 4.619211 4.480931 5.608682 2.406111 12 H 4.182264 5.011623 4.756152 5.896773 2.679593 13 H 4.536295 5.181658 5.368970 6.229757 3.302499 14 H 3.905337 5.019015 4.471291 5.984443 2.668219 15 C 4.393540 3.802436 5.101374 4.282187 3.853612 16 H 4.726011 3.968627 5.274035 4.167013 4.405305 17 H 4.991506 4.240894 5.822758 4.784786 4.524642 18 H 4.819391 4.533665 5.467200 5.066090 3.962083 19 C 1.523010 2.130663 2.227467 2.913328 2.553045 20 H 2.401586 3.191176 2.894025 3.922943 3.173327 21 C 2.129766 1.523112 2.914047 2.226456 3.265704 22 H 3.190826 2.404302 3.926766 2.898506 4.278418 6 7 8 9 10 6 C 0.000000 7 O 3.877381 0.000000 8 O 1.243160 5.102619 0.000000 9 O 3.036333 2.276439 4.130423 0.000000 10 O 1.358823 3.297143 2.204655 2.451299 0.000000 11 C 4.386146 2.627498 5.436203 1.434356 3.550560 12 H 4.638337 2.500580 5.680423 2.069869 3.576830 13 H 4.768166 3.680012 5.665427 2.031600 3.934051 14 H 5.080598 2.704808 6.197719 2.067889 4.403310 15 C 2.400605 4.381533 2.603360 3.613865 1.438668 16 H 2.652334 4.845839 2.619621 4.448250 2.072583 17 H 2.736636 5.203948 2.576699 4.013299 2.071114 18 H 3.268712 4.238769 3.654115 3.651560 2.032993 19 C 3.273052 3.564923 4.208360 2.983001 3.890031 20 H 4.289203 4.042940 5.204956 3.459298 4.810482 21 C 2.556569 4.403079 3.159542 3.523648 3.580818 22 H 3.176408 5.442512 3.424119 4.350233 4.305064 11 12 13 14 15 11 C 0.000000 12 H 1.081001 0.000000 13 H 1.077843 1.768687 0.000000 14 H 1.080029 1.768105 1.768468 0.000000 15 C 4.414165 4.206432 4.620716 5.393960 0.000000 16 H 5.325635 5.056698 5.633431 6.250876 1.080540 17 H 4.796309 4.728628 4.772228 5.818085 1.081126 18 H 4.114652 3.677939 4.318869 5.121982 1.078009 19 C 4.157247 4.879476 4.704964 4.135257 5.312520 20 H 4.382335 5.214496 4.876026 4.123701 6.232408 21 C 4.887449 5.554981 5.284278 5.128386 4.868618 22 H 5.681814 6.415444 5.933717 5.936698 5.462526 16 17 18 19 20 16 H 0.000000 17 H 1.768878 0.000000 18 H 1.770786 1.770731 0.000000 19 C 5.763839 5.663630 5.824586 0.000000 20 H 6.754798 6.545796 6.670044 1.061926 0.000000 21 C 5.204980 5.061348 5.605183 1.434775 2.285707 22 H 5.782677 5.474692 6.283207 2.283520 2.851573 21 22 21 C 0.000000 22 H 1.062331 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 0.508770 1.372491 0.722628 2 6 0 -1.010376 1.306090 0.443735 3 1 0 0.771953 1.800669 1.711949 4 1 0 -1.645381 1.697643 1.264915 5 6 0 1.287798 0.082248 0.532714 6 6 0 -1.564396 -0.043000 0.019458 7 8 0 2.044719 -0.353081 1.402288 8 8 0 -2.758103 -0.154066 -0.309442 9 8 0 1.330862 -0.535132 -0.751648 10 8 0 -0.865260 -1.204867 0.107053 11 6 0 2.507253 -1.318133 -0.997395 12 1 0 2.569058 -2.125811 -0.281576 13 1 0 2.420329 -1.715449 -1.995558 14 1 0 3.385586 -0.694202 -0.921867 15 6 0 -1.602419 -2.439210 0.159596 16 1 0 -2.324328 -2.402568 0.962759 17 1 0 -2.108839 -2.602530 -0.781520 18 1 0 -0.885836 -3.224624 0.337743 19 6 0 0.624216 2.346432 -0.442564 20 1 0 1.402292 2.921013 -0.880903 21 6 0 -0.785120 2.282033 -0.703725 22 1 0 -1.396929 2.789331 -1.408626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1583460 0.9314298 0.6301737 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 434.9919357268 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 -0.005021 -0.000315 0.024422 Ang= -2.86 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) = -0.170706817646 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9957 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010623001 0.005599447 0.020110124 2 6 0.005350542 -0.000432400 0.021876362 3 1 -0.001405203 -0.001243802 -0.000350842 4 1 0.001603069 -0.000835803 -0.000458139 5 6 -0.042027863 -0.013326278 0.015693100 6 6 0.071165894 -0.001820018 -0.004936597 7 8 0.026944338 0.021212919 0.002903765 8 8 -0.031692809 0.004413317 -0.007252617 9 8 0.011486512 0.001599040 -0.040099382 10 8 -0.036328846 0.002717086 -0.011230138 11 6 -0.007870950 -0.007792495 0.001583906 12 1 -0.001370882 -0.009836249 0.001350906 13 1 0.008945792 0.005699027 0.004043208 14 1 -0.007267004 0.003780707 -0.003888364 15 6 0.013259425 -0.001115912 0.003540445 16 1 0.004709252 -0.004790860 -0.006220682 17 1 0.005952171 0.005996525 0.004809264 18 1 -0.011898837 0.000143980 0.001321930 19 6 0.093095101 0.000992714 -0.004683363 20 1 -0.002222612 -0.006209068 0.002079461 21 6 -0.093037547 0.001784392 -0.002009708 22 1 0.003233459 -0.006536271 0.001817360 ------------------------------------------------------------------- Cartesian Forces: Max 0.093095101 RMS 0.022090515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073055409 RMS 0.011630918 Search for a local minimum. Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.99D-02 DEPred=-4.93D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4533D-01 Trust test= 1.01D+00 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00235 0.00237 0.00237 0.00237 Eigenvalues --- 0.00464 0.00765 0.00781 0.01295 0.01295 Eigenvalues --- 0.02300 0.03425 0.03819 0.05031 0.05902 Eigenvalues --- 0.06512 0.07461 0.08576 0.10289 0.10313 Eigenvalues --- 0.10574 0.10597 0.11282 0.15212 0.15875 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16116 0.19598 0.20625 0.24808 0.24957 Eigenvalues --- 0.25000 0.25000 0.25072 0.25885 0.25926 Eigenvalues --- 0.27899 0.28475 0.28519 0.32471 0.32599 Eigenvalues --- 0.33559 0.36168 0.37041 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38957 Eigenvalues --- 0.40922 0.41488 0.54281 0.78146 0.81884 RFO step: Lambda=-1.34144540D-02 EMin= 2.30130713D-03 Quartic linear search produced a step of 0.94167. Iteration 1 RMS(Cart)= 0.18769364 RMS(Int)= 0.01226870 Iteration 2 RMS(Cart)= 0.03730140 RMS(Int)= 0.00112406 Iteration 3 RMS(Cart)= 0.00072943 RMS(Int)= 0.00105745 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00105745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92144 0.00537 0.00483 0.04203 0.04657 2.96802 R2 2.09696 0.00137 -0.00061 0.00910 0.00849 2.10546 R3 2.87069 -0.01048 -0.03718 0.01874 -0.01844 2.85225 R4 2.87807 -0.00428 -0.03590 0.05600 0.02006 2.89814 R5 2.09656 0.00136 -0.00099 0.00990 0.00892 2.10547 R6 2.87027 -0.01125 -0.03758 0.01471 -0.02288 2.84739 R7 2.87826 -0.00444 -0.03573 0.05392 0.01826 2.89652 R8 2.32874 -0.03424 -0.04642 0.00076 -0.04565 2.28308 R9 2.69417 -0.03535 -0.07667 -0.01826 -0.09493 2.59924 R10 2.34923 -0.03201 -0.02712 -0.02788 -0.05500 2.29423 R11 2.56780 0.00457 0.00904 -0.00143 0.00761 2.57541 R12 2.71054 0.00873 0.00775 0.02372 0.03147 2.74201 R13 2.71869 0.00822 0.01543 0.00560 0.02103 2.73972 R14 2.04280 0.01002 0.01958 0.00848 0.02805 2.07085 R15 2.03683 0.00843 0.01396 0.01245 0.02641 2.06323 R16 2.04096 0.00904 0.01785 0.00725 0.02510 2.06606 R17 2.04192 0.00909 0.01876 0.00556 0.02432 2.06624 R18 2.04303 0.00962 0.01980 0.00603 0.02583 2.06886 R19 2.03714 0.00837 0.01425 0.01153 0.02578 2.06292 R20 2.00675 -0.00321 -0.01437 0.01446 0.00009 2.00684 R21 2.71133 -0.07306 -0.19299 -0.04407 -0.23677 2.47456 R22 2.00751 -0.00279 -0.01365 0.01500 0.00135 2.00886 A1 1.99377 0.00222 0.00244 -0.00482 -0.00225 1.99152 A2 2.03185 0.00985 0.03861 -0.01692 0.02201 2.05386 A3 1.53472 -0.01369 -0.03399 -0.01553 -0.04968 1.48505 A4 1.89395 -0.00636 -0.01636 -0.00148 -0.01845 1.87551 A5 2.00133 0.00378 0.00962 0.00514 0.01401 2.01534 A6 1.99174 0.00452 0.00043 0.03300 0.03448 2.02622 A7 1.99736 0.00258 0.00591 -0.00958 -0.00408 1.99328 A8 2.03417 0.01074 0.04061 -0.00730 0.03406 2.06823 A9 1.53385 -0.01369 -0.03476 -0.01297 -0.04787 1.48598 A10 1.88752 -0.00733 -0.02249 0.00485 -0.01814 1.86938 A11 1.99998 0.00357 0.00845 0.00542 0.01386 2.01384 A12 1.99614 0.00474 0.00461 0.01739 0.02256 2.01870 A13 2.12564 0.01124 0.02569 0.02948 0.04960 2.17524 A14 2.08968 -0.02106 -0.03600 -0.05580 -0.09737 1.99231 A15 2.05349 0.01034 0.01280 0.05478 0.06200 2.11548 A16 2.09845 0.00805 0.00008 0.06125 0.06053 2.15897 A17 2.15771 -0.03134 -0.06352 -0.07104 -0.13536 2.02235 A18 2.02051 0.02345 0.06462 0.01676 0.08058 2.10110 A19 1.99930 -0.00164 -0.02449 0.04776 0.02327 2.02257 A20 2.06274 -0.00814 -0.01638 -0.01945 -0.03583 2.02690 A21 1.91910 0.00182 0.00798 -0.00218 0.00561 1.92471 A22 1.86894 -0.01183 -0.03926 -0.01695 -0.05647 1.81247 A23 1.91734 0.00103 0.00631 -0.00605 0.00003 1.91737 A24 1.92029 0.00353 0.00909 0.01012 0.01899 1.93928 A25 1.91647 0.00131 0.00549 0.00288 0.00819 1.92465 A26 1.92122 0.00391 0.00997 0.01177 0.02142 1.94264 A27 1.91812 0.00105 0.00705 -0.00789 -0.00111 1.91701 A28 1.91541 0.00037 0.00450 -0.00832 -0.00414 1.91127 A29 1.86559 -0.01285 -0.04242 -0.01846 -0.06131 1.80427 A30 1.91687 0.00173 0.00588 0.00573 0.01139 1.92827 A31 1.92408 0.00477 0.01266 0.01414 0.02640 1.95047 A32 1.92321 0.00461 0.01184 0.01409 0.02542 1.94863 A33 2.37078 -0.01248 -0.02482 -0.04708 -0.07208 2.29870 A34 1.60690 0.01361 0.03402 0.01489 0.04903 1.65593 A35 2.30347 -0.00123 -0.00951 0.03375 0.02413 2.32760 A36 1.60770 0.01376 0.03472 0.01369 0.04842 1.65612 A37 2.37561 -0.01351 -0.02741 -0.05010 -0.07793 2.29767 A38 2.29835 -0.00036 -0.00776 0.03898 0.03090 2.32925 D1 0.00368 0.00036 0.00314 -0.01507 -0.01182 -0.00813 D2 -2.22257 -0.00166 -0.00754 -0.00583 -0.01381 -2.23638 D3 2.03074 -0.00188 -0.00340 -0.01710 -0.01972 2.01102 D4 2.23366 0.00259 0.01752 -0.03810 -0.02018 2.21348 D5 0.00740 0.00056 0.00685 -0.02887 -0.02217 -0.01477 D6 -2.02247 0.00035 0.01098 -0.04014 -0.02808 -2.05055 D7 -2.02465 0.00239 0.00864 -0.01239 -0.00365 -2.02831 D8 2.03228 0.00036 -0.00203 -0.00316 -0.00565 2.02663 D9 0.00241 0.00015 0.00210 -0.01443 -0.01156 -0.00915 D10 -2.25531 -0.00213 0.00055 0.06104 0.06162 -2.19369 D11 1.07195 -0.00642 -0.01616 -0.12657 -0.14255 0.92940 D12 0.02269 0.00354 0.02174 0.03820 0.05994 0.08262 D13 -2.93324 -0.00075 0.00503 -0.14940 -0.14423 -3.07747 D14 2.27784 0.00686 0.02113 0.07022 0.09110 2.36894 D15 -0.67809 0.00257 0.00443 -0.11738 -0.11307 -0.79116 D16 3.07328 -0.00133 -0.00680 0.04299 0.03588 3.10916 D17 -0.00255 -0.00022 -0.00224 0.01523 0.01327 0.01071 D18 1.05199 0.00225 0.00538 0.05508 0.06050 1.11250 D19 -2.02384 0.00336 0.00995 0.02732 0.03789 -1.98595 D20 -1.14800 0.00385 0.01956 0.02311 0.04203 -1.10597 D21 2.05935 0.00496 0.02413 -0.00465 0.01942 2.07877 D22 -3.05637 0.00692 0.02526 0.02373 0.04865 -3.00773 D23 0.21296 0.00359 0.00888 -0.04575 -0.03714 0.17581 D24 0.94778 0.00093 0.00321 0.03896 0.04232 0.99009 D25 -2.06608 -0.00240 -0.01317 -0.03052 -0.04347 -2.10955 D26 -1.30356 -0.00141 0.00728 0.01381 0.02118 -1.28238 D27 1.96577 -0.00474 -0.00910 -0.05567 -0.06461 1.90115 D28 -0.00255 -0.00022 -0.00224 0.01523 0.01327 0.01072 D29 -3.08688 0.00145 0.00644 -0.03546 -0.02747 -3.11435 D30 2.02207 -0.00342 -0.01114 -0.00084 -0.01246 2.00961 D31 -1.06226 -0.00175 -0.00246 -0.05153 -0.05320 -1.11546 D32 -2.06750 -0.00640 -0.03130 0.02627 -0.00519 -2.07269 D33 1.13136 -0.00472 -0.02261 -0.02441 -0.04593 1.08543 D34 2.65886 0.00751 0.03349 0.22728 0.26089 2.91974 D35 -0.30465 0.00312 0.01573 0.04938 0.06500 -0.23965 D36 2.74582 0.00601 0.02705 0.10495 0.13214 2.87796 D37 -0.27325 0.00363 0.01528 0.03494 0.05007 -0.22318 D38 1.06654 0.00153 0.00657 -0.00022 0.00630 1.07285 D39 -3.13066 -0.00021 -0.00135 0.00070 -0.00073 -3.13139 D40 -1.04454 -0.00191 -0.00914 0.00147 -0.00754 -1.05207 D41 -0.94478 -0.00156 -0.00724 -0.00287 -0.00993 -0.95471 D42 1.16494 0.00148 0.00720 -0.00608 0.00084 1.16578 D43 -3.03278 -0.00030 -0.00122 -0.00458 -0.00571 -3.03849 D44 0.00259 0.00023 0.00228 -0.01547 -0.01357 -0.01098 D45 3.09103 -0.00205 -0.00677 0.02696 0.02258 3.11361 D46 -3.07738 0.00200 0.00755 -0.03661 -0.03089 -3.10826 D47 0.01106 -0.00029 -0.00150 0.00581 0.00526 0.01632 Item Value Threshold Converged? Maximum Force 0.073055 0.000450 NO RMS Force 0.011631 0.000300 NO Maximum Displacement 0.896461 0.001800 NO RMS Displacement 0.217700 0.001200 NO Predicted change in Energy=-3.328045D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.373325 2.332277 -0.001332 2 6 0 -0.803225 2.304884 0.027660 3 1 0 -2.818921 1.902128 -0.927491 4 1 0 -0.337431 1.851730 -0.877360 5 6 0 -3.106786 1.733814 1.174257 6 6 0 -0.116618 1.704811 1.227181 7 8 0 -3.952992 0.875544 1.090906 8 8 0 1.082338 1.753924 1.411624 9 8 0 -2.716866 2.234083 2.394738 10 8 0 -0.921895 1.038679 2.101912 11 6 0 -3.577280 1.908682 3.516891 12 1 0 -3.616354 0.823364 3.663298 13 1 0 -3.098978 2.402931 4.364834 14 1 0 -4.581548 2.303721 3.341625 15 6 0 -0.252388 0.180668 3.059767 16 1 0 0.391544 -0.530055 2.534632 17 1 0 0.336319 0.793177 3.750293 18 1 0 -1.077295 -0.320834 3.569400 19 6 0 -2.215489 3.857735 0.007643 20 1 0 -2.930377 4.642236 -0.028209 21 6 0 -0.906260 3.834160 0.017836 22 1 0 -0.161210 4.592331 0.005953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570607 0.000000 3 H 1.114160 2.266618 0.000000 4 H 2.267865 1.114169 2.482507 0.000000 5 C 1.509348 2.635754 2.128036 3.448530 0.000000 6 C 2.644936 1.506774 3.461790 2.121187 2.990777 7 O 2.410477 3.618638 2.532571 4.230754 1.208155 8 O 3.777902 2.402969 4.551180 2.695321 4.195892 9 O 2.422564 3.044683 3.340332 4.063807 1.375457 10 O 2.864207 2.433080 3.677164 3.143041 2.473359 11 C 3.742571 4.475164 4.508624 5.459790 2.395805 12 H 4.153487 4.829748 4.782779 5.694422 2.698871 13 H 4.426621 4.908277 5.323340 5.950677 3.259995 14 H 4.006548 5.025743 4.636106 6.001387 2.682760 15 C 4.300944 3.742912 5.044674 4.277925 3.756993 16 H 4.718957 3.968534 5.311205 4.224451 4.383382 17 H 4.877057 4.176340 5.750389 4.794751 4.401787 18 H 4.633446 4.417401 5.310070 5.004108 3.751949 19 C 1.533628 2.099104 2.250112 2.886934 2.581944 20 H 2.376330 3.160872 2.886057 3.902736 3.152136 21 C 2.099595 1.532774 2.878309 2.248326 3.254393 22 H 3.162491 2.375935 3.895117 2.884821 4.267607 6 7 8 9 10 6 C 0.000000 7 O 3.927342 0.000000 8 O 1.214054 5.121421 0.000000 9 O 2.899070 2.252468 3.953608 0.000000 10 O 1.362849 3.199421 2.237191 2.176387 0.000000 11 C 4.154578 2.663445 5.115480 1.451008 3.132115 12 H 4.354281 2.594851 5.292795 2.099631 3.121602 13 H 4.384827 3.712258 5.160045 2.013901 3.423696 14 H 4.976461 2.738706 6.008892 2.092482 4.065745 15 C 2.387428 4.248969 2.640644 3.276039 1.449796 16 H 2.638613 4.789055 2.637215 4.162000 2.091242 17 H 2.720720 5.047505 2.636086 3.638087 2.088189 18 H 3.242241 3.980438 3.691156 3.255092 2.006476 19 C 3.244628 3.617435 4.156061 2.930162 3.742516 20 H 4.256960 4.060311 5.149500 3.422786 4.642956 21 C 2.572970 4.380349 3.197584 3.389425 3.486880 22 H 3.135468 5.419339 3.402775 4.218887 4.195251 11 12 13 14 15 11 C 0.000000 12 H 1.095845 0.000000 13 H 1.091816 1.804124 0.000000 14 H 1.093311 1.796254 1.804110 0.000000 15 C 3.774904 3.477582 3.839887 4.829951 0.000000 16 H 4.760655 4.378228 4.912819 5.780413 1.093409 17 H 4.076160 3.953745 3.843206 5.160829 1.094792 18 H 3.350138 2.786544 3.484080 4.384057 1.091651 19 C 4.238880 4.953144 4.677833 4.373628 5.166241 20 H 4.523112 5.355518 4.933735 4.421628 6.050852 21 C 4.804706 5.449669 5.074724 5.186285 4.798843 22 H 5.585534 6.286438 5.694190 5.991980 5.366271 16 17 18 19 20 16 H 0.000000 17 H 1.797728 0.000000 18 H 1.808869 1.808880 0.000000 19 C 5.695173 5.469064 5.607320 0.000000 20 H 6.660023 6.305841 6.403809 1.061976 0.000000 21 C 5.202396 4.972204 5.468714 1.309481 2.179944 22 H 5.739215 5.357349 6.138123 2.181672 2.769827 21 22 21 C 0.000000 22 H 1.063045 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 0.193646 1.511334 0.650209 2 6 0 -1.283961 1.013232 0.462111 3 1 0 0.373817 2.049675 1.608896 4 1 0 -1.959530 1.254902 1.314504 5 6 0 1.301132 0.499407 0.484041 6 6 0 -1.515693 -0.433177 0.109168 7 8 0 2.156451 0.276162 1.307588 8 8 0 -2.601055 -0.888313 -0.188769 9 8 0 1.256851 -0.193469 -0.703327 10 8 0 -0.425409 -1.246938 0.189347 11 6 0 2.443597 -0.960079 -1.034034 12 1 0 2.624061 -1.727790 -0.273161 13 1 0 2.202789 -1.411331 -1.998631 14 1 0 3.306654 -0.293428 -1.111732 15 6 0 -0.690896 -2.672217 0.188030 16 1 0 -1.396426 -2.918951 0.986085 17 1 0 -1.095035 -2.967915 -0.785522 18 1 0 0.292002 -3.112376 0.366566 19 6 0 -0.092306 2.403864 -0.563725 20 1 0 0.503231 3.125566 -1.065993 21 6 0 -1.328593 1.998248 -0.711409 22 1 0 -2.107819 2.258441 -1.386071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1619706 1.0152955 0.6615518 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 440.7095110653 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991394 0.019306 -0.026533 -0.126736 Ang= 15.04 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) = -0.192721542652 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9952 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 -0.004173827 0.003224591 0.005446686 2 6 -0.001255601 -0.002712565 0.005689936 3 1 0.001706764 0.002008655 0.000225925 4 1 -0.001575493 0.002107437 -0.000052856 5 6 0.000286863 -0.005024673 0.000727349 6 6 0.019113002 0.005405573 -0.003205543 7 8 -0.006172674 -0.001227913 -0.001154129 8 8 0.000028519 0.000236565 -0.001437382 9 8 -0.012003161 0.015529934 -0.002027406 10 8 -0.000133571 -0.010490142 -0.006174924 11 6 -0.002567071 -0.004136108 0.003001255 12 1 0.000570958 -0.000165255 -0.001317652 13 1 0.002558602 0.001443922 -0.000647001 14 1 -0.000206287 0.000395759 -0.000997127 15 6 0.004555722 -0.001249815 0.004941612 16 1 0.000459571 -0.000494822 -0.000382001 17 1 0.000355203 0.000684358 0.000091901 18 1 -0.002270808 0.000278036 -0.000381891 19 6 -0.043294342 -0.000537847 -0.004629249 20 1 -0.006994850 -0.001866962 0.001137704 21 6 0.043863170 -0.000987350 0.000245677 22 1 0.007149312 -0.002421380 0.000899116 ------------------------------------------------------------------- Cartesian Forces: Max 0.043863170 RMS 0.008837750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041891422 RMS 0.007879264 Search for a local minimum. Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.20D-02 DEPred=-3.33D-02 R= 6.61D-01 TightC=F SS= 1.41D+00 RLast= 5.96D-01 DXNew= 8.4853D-01 1.7874D+00 Trust test= 6.61D-01 RLast= 5.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00231 0.00232 0.00237 0.00244 Eigenvalues --- 0.00434 0.00738 0.00843 0.01295 0.01295 Eigenvalues --- 0.02292 0.03203 0.03645 0.04809 0.05553 Eigenvalues --- 0.06634 0.07395 0.08415 0.09929 0.10291 Eigenvalues --- 0.10371 0.10875 0.10938 0.15237 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16126 0.19822 0.22892 0.24996 0.24998 Eigenvalues --- 0.25000 0.25067 0.25128 0.25729 0.25952 Eigenvalues --- 0.28459 0.28518 0.30762 0.32599 0.32695 Eigenvalues --- 0.34999 0.36957 0.37141 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37247 0.40757 Eigenvalues --- 0.41147 0.51081 0.54256 0.77587 0.82613 RFO step: Lambda=-3.53369138D-02 EMin= 2.27960034D-03 Quartic linear search produced a step of -0.16023. Iteration 1 RMS(Cart)= 0.37950001 RMS(Int)= 0.01463656 Iteration 2 RMS(Cart)= 0.03690576 RMS(Int)= 0.00118154 Iteration 3 RMS(Cart)= 0.00052525 RMS(Int)= 0.00113189 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00113189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96802 0.02854 -0.00746 0.09629 0.08907 3.05708 R2 2.10546 -0.00165 -0.00136 0.00265 0.00129 2.10675 R3 2.85225 0.00394 0.00295 -0.00485 -0.00189 2.85036 R4 2.89814 -0.00575 -0.00322 0.00102 -0.00341 2.89473 R5 2.10547 -0.00147 -0.00143 0.00334 0.00191 2.10738 R6 2.84739 0.00710 0.00367 -0.00026 0.00341 2.85080 R7 2.89652 -0.00153 -0.00293 0.00814 0.00634 2.90286 R8 2.28308 0.00528 0.00732 -0.02879 -0.02148 2.26161 R9 2.59924 -0.00031 0.01521 -0.07221 -0.05700 2.54223 R10 2.29423 -0.00018 0.00881 -0.04170 -0.03288 2.26134 R11 2.57541 0.00253 -0.00122 0.00916 0.00794 2.58335 R12 2.74201 0.00037 -0.00504 0.02428 0.01924 2.76125 R13 2.73972 0.00472 -0.00337 0.02424 0.02087 2.76059 R14 2.07085 -0.00003 -0.00449 0.02105 0.01655 2.08740 R15 2.06323 0.00127 -0.00423 0.02231 0.01808 2.08131 R16 2.06606 0.00049 -0.00402 0.01985 0.01583 2.08189 R17 2.06624 0.00078 -0.00390 0.01983 0.01593 2.08218 R18 2.06886 0.00063 -0.00414 0.02068 0.01655 2.08540 R19 2.06292 0.00141 -0.00413 0.02212 0.01799 2.08091 R20 2.00684 0.00329 -0.00002 0.00636 0.00634 2.01318 R21 2.47456 0.04189 0.03794 -0.06519 -0.02744 2.44712 R22 2.00886 0.00327 -0.00022 0.00726 0.00705 2.01591 A1 1.99152 -0.00935 0.00036 -0.05899 -0.05948 1.93204 A2 2.05386 0.01796 -0.00353 0.15338 0.15089 2.20475 A3 1.48505 0.00507 0.00796 -0.02227 -0.01377 1.47128 A4 1.87551 -0.00189 0.00296 -0.03062 -0.02856 1.84695 A5 2.01534 0.00028 -0.00224 -0.00347 -0.00739 2.00795 A6 2.02622 -0.01089 -0.00553 -0.03156 -0.03829 1.98794 A7 1.99328 -0.00362 0.00065 -0.02496 -0.02336 1.96992 A8 2.06823 0.01838 -0.00546 0.15107 0.14407 2.21231 A9 1.48598 -0.00065 0.00767 -0.03304 -0.02685 1.45913 A10 1.86938 -0.00998 0.00291 -0.07693 -0.07390 1.79548 A11 2.01384 0.00071 -0.00222 -0.02002 -0.02360 1.99024 A12 2.01870 -0.00201 -0.00361 0.02145 0.01501 2.03371 A13 2.17524 -0.00012 -0.00795 0.03386 0.02247 2.19771 A14 1.99231 -0.00091 0.01560 -0.07765 -0.06553 1.92679 A15 2.11548 0.00120 -0.00993 0.04605 0.03258 2.14806 A16 2.15897 -0.00505 -0.00970 0.02811 0.01786 2.17684 A17 2.02235 0.00709 0.02169 -0.08312 -0.06200 1.96035 A18 2.10110 -0.00222 -0.01291 0.05300 0.03950 2.14059 A19 2.02257 0.00011 -0.00373 0.01624 0.01251 2.03508 A20 2.02690 0.00091 0.00574 -0.02417 -0.01843 2.00848 A21 1.92471 -0.00136 -0.00090 -0.00092 -0.00194 1.92277 A22 1.81247 -0.00372 0.00905 -0.05851 -0.04966 1.76281 A23 1.91737 -0.00052 0.00000 -0.00141 -0.00153 1.91583 A24 1.93928 0.00208 -0.00304 0.02185 0.01858 1.95785 A25 1.92465 0.00127 -0.00131 0.01187 0.01048 1.93513 A26 1.94264 0.00193 -0.00343 0.02329 0.01965 1.96229 A27 1.91701 0.00055 0.00018 0.00220 0.00229 1.91930 A28 1.91127 -0.00022 0.00066 -0.00335 -0.00279 1.90848 A29 1.80427 -0.00288 0.00982 -0.05903 -0.04936 1.75491 A30 1.92827 0.00039 -0.00183 0.01086 0.00897 1.93724 A31 1.95047 0.00090 -0.00423 0.02246 0.01810 1.96857 A32 1.94863 0.00107 -0.00407 0.02219 0.01791 1.96654 A33 2.29870 -0.00428 0.01155 -0.07237 -0.06040 2.23830 A34 1.65593 -0.00392 -0.00786 0.02448 0.01574 1.67167 A35 2.32760 0.00796 -0.00387 0.04785 0.04444 2.37204 A36 1.65612 -0.00048 -0.00776 0.03162 0.02412 1.68024 A37 2.29767 -0.00655 0.01249 -0.08277 -0.07111 2.22656 A38 2.32925 0.00691 -0.00495 0.05008 0.04333 2.37258 D1 -0.00813 0.00245 0.00189 0.05260 0.05518 0.04705 D2 -2.23638 0.00307 0.00221 0.04515 0.04795 -2.18844 D3 2.01102 0.00250 0.00316 0.01234 0.01558 2.02660 D4 2.21348 0.00757 0.00323 0.09571 0.09825 2.31173 D5 -0.01477 0.00820 0.00355 0.08827 0.09102 0.07625 D6 -2.05055 0.00762 0.00450 0.05545 0.05865 -1.99190 D7 -2.02831 0.00096 0.00059 0.07366 0.07431 -1.95400 D8 2.02663 0.00158 0.00090 0.06622 0.06707 2.09370 D9 -0.00915 0.00101 0.00185 0.03340 0.03470 0.02555 D10 -2.19369 0.00362 -0.00987 0.05280 0.04145 -2.15224 D11 0.92940 0.01432 0.02284 0.19210 0.21301 1.14242 D12 0.08262 0.00399 -0.00960 0.07166 0.06249 0.14511 D13 -3.07747 0.01469 0.02311 0.21096 0.23405 -2.84342 D14 2.36894 -0.00654 -0.01460 0.01199 -0.00089 2.36805 D15 -0.79116 0.00416 0.01812 0.15129 0.17068 -0.62048 D16 3.10916 -0.00661 -0.00575 -0.03768 -0.04357 3.06559 D17 0.01071 -0.00137 -0.00213 -0.03880 -0.04099 -0.03028 D18 1.11250 0.00132 -0.00969 0.03926 0.02963 1.14212 D19 -1.98595 0.00656 -0.00607 0.03815 0.03221 -1.95374 D20 -1.10597 0.01437 -0.00674 0.11836 0.11128 -0.99468 D21 2.07877 0.01961 -0.00311 0.11725 0.11386 2.19263 D22 -3.00773 -0.00099 -0.00779 0.04605 0.03663 -2.97110 D23 0.17581 0.00410 0.00595 0.09992 0.10401 0.27982 D24 0.99009 -0.00210 -0.00678 0.02506 0.01935 1.00945 D25 -2.10955 0.00299 0.00697 0.07894 0.08673 -2.02282 D26 -1.28238 0.00743 -0.00339 0.10361 0.10114 -1.18124 D27 1.90115 0.01251 0.01035 0.15749 0.16852 2.06967 D28 0.01072 -0.00138 -0.00213 -0.03882 -0.04098 -0.03026 D29 -3.11435 0.00552 0.00440 0.02328 0.02440 -3.08996 D30 2.00961 -0.00563 0.00200 -0.08504 -0.08126 1.92835 D31 -1.11546 0.00127 0.00852 -0.02294 -0.01589 -1.13135 D32 -2.07269 -0.02135 0.00083 -0.19552 -0.19332 -2.26600 D33 1.08543 -0.01444 0.00736 -0.13342 -0.12794 0.95748 D34 2.91974 -0.00218 -0.04180 0.06331 0.02132 2.94106 D35 -0.23965 0.00810 -0.01041 0.19723 0.18701 -0.05265 D36 2.87796 0.00045 -0.02117 0.06707 0.04558 2.92354 D37 -0.22318 0.00544 -0.00802 0.11953 0.11183 -0.11135 D38 1.07285 0.00003 -0.00101 0.00281 0.00166 1.07451 D39 -3.13139 -0.00028 0.00012 -0.00479 -0.00465 -3.13604 D40 -1.05207 -0.00033 0.00121 -0.01050 -0.00917 -1.06124 D41 -0.95471 -0.00044 0.00159 -0.01015 -0.00849 -0.96320 D42 1.16578 0.00025 -0.00013 0.00257 0.00231 1.16809 D43 -3.03849 -0.00017 0.00091 -0.00501 -0.00404 -3.04252 D44 -0.01098 0.00129 0.00217 0.03942 0.04290 0.03192 D45 3.11361 -0.00602 -0.00362 -0.02657 -0.03346 3.08014 D46 -3.10826 0.00717 0.00495 0.04314 0.05021 -3.05806 D47 0.01632 -0.00015 -0.00084 -0.02285 -0.02615 -0.00984 Item Value Threshold Converged? Maximum Force 0.041891 0.000450 NO RMS Force 0.007879 0.000300 NO Maximum Displacement 1.243397 0.001800 NO RMS Displacement 0.398644 0.001200 NO Predicted change in Energy=-2.714617D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.398118 2.257812 0.174251 2 6 0 -0.780515 2.237593 0.168862 3 1 0 -2.800737 1.825096 -0.771017 4 1 0 -0.355187 1.845320 -0.784471 5 6 0 -3.294359 1.747196 1.274765 6 6 0 0.118137 1.625727 1.214734 7 8 0 -4.149941 0.918845 1.155933 8 8 0 1.304710 1.772571 1.264293 9 8 0 -3.137112 2.485787 2.388124 10 8 0 -0.553094 0.762853 2.035538 11 6 0 -4.116936 2.281432 3.452669 12 1 0 -4.076730 1.237686 3.812011 13 1 0 -3.756955 2.995885 4.209648 14 1 0 -5.124763 2.531304 3.084480 15 6 0 0.295187 -0.075591 2.879032 16 1 0 1.013463 -0.631764 2.255491 17 1 0 0.818599 0.557938 3.615578 18 1 0 -0.462108 -0.727422 3.341842 19 6 0 -2.226905 3.780031 0.169356 20 1 0 -2.982439 4.528441 0.106249 21 6 0 -0.932490 3.765782 0.204041 22 1 0 -0.156743 4.497466 0.174646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.617739 0.000000 3 H 1.114844 2.266015 0.000000 4 H 2.294094 1.115180 2.445671 0.000000 5 C 1.508345 2.789789 2.105934 3.590099 0.000000 6 C 2.795295 1.508577 3.535927 2.066174 3.415185 7 O 2.413590 3.750525 2.520869 4.361615 1.196790 8 O 3.890320 2.400912 4.582570 2.637799 4.599152 9 O 2.345062 3.246578 3.244971 4.267864 1.345292 10 O 3.017185 2.389782 3.749268 3.027103 3.010356 11 C 3.701745 4.681561 4.447488 5.682808 2.388578 12 H 4.134209 5.013719 4.793470 5.945312 2.703576 13 H 4.321530 5.075643 5.205010 6.151183 3.222850 14 H 3.997352 5.240190 4.556829 6.179661 2.690776 15 C 4.473757 3.721959 5.149779 4.187379 4.333713 16 H 4.931541 3.975624 5.453810 4.153374 5.017829 17 H 5.007951 4.154306 5.826448 4.732394 4.879566 18 H 4.763758 4.354366 5.375886 4.863835 4.291642 19 C 1.531826 2.114511 2.243960 2.855910 2.548295 20 H 2.345594 3.178108 2.847926 3.859400 3.032828 21 C 2.103076 1.536129 2.864847 2.235756 3.286269 22 H 3.168566 2.344387 3.876408 2.827218 4.314960 6 7 8 9 10 6 C 0.000000 7 O 4.326619 0.000000 8 O 1.196652 5.522120 0.000000 9 O 3.565557 2.235939 4.636967 0.000000 10 O 1.367048 3.706123 2.250730 3.125695 0.000000 11 C 4.834682 2.670717 5.868746 1.461189 4.124963 12 H 4.949074 2.676148 5.978032 2.113786 3.974586 13 H 5.085586 3.713988 5.982648 1.990567 4.469667 14 H 5.639506 2.696219 6.725094 2.106595 5.012770 15 C 2.386571 4.870025 2.653719 4.310722 1.460839 16 H 2.642168 5.502196 2.616892 5.192686 2.108895 17 H 2.719352 5.555762 2.690758 4.568467 2.102393 18 H 3.224684 4.592222 3.699706 4.288349 1.983842 19 C 3.351576 3.585776 4.207266 2.725156 3.922709 20 H 4.389540 3.936252 5.226426 3.066482 4.878886 21 C 2.589431 4.400357 3.178378 3.356928 3.537783 22 H 3.066632 5.451154 3.278449 4.222433 4.191342 11 12 13 14 15 11 C 0.000000 12 H 1.104603 0.000000 13 H 1.101384 1.830747 0.000000 14 H 1.101687 1.816899 1.831048 0.000000 15 C 5.035022 4.659271 5.255888 6.017805 0.000000 16 H 6.020045 5.641601 6.303607 6.954858 1.101841 17 H 5.230342 4.946199 5.218448 6.284886 1.103548 18 H 4.735319 4.141038 5.046991 5.694373 1.101169 19 C 4.074084 4.811892 4.390888 4.295911 5.345009 20 H 4.187441 5.075353 4.448201 4.177077 6.295099 21 C 4.785142 5.412482 4.961375 5.234122 4.839310 22 H 5.598158 6.262817 5.612265 6.083926 5.332054 16 17 18 19 20 16 H 0.000000 17 H 1.817470 0.000000 18 H 1.834836 1.835018 0.000000 19 C 5.857976 5.615463 5.787600 0.000000 20 H 6.871258 6.521363 6.666725 1.065332 0.000000 21 C 5.228154 4.999516 5.500540 1.294958 2.189407 22 H 5.657588 5.320826 6.117502 2.190961 2.826693 21 22 21 C 0.000000 22 H 1.066775 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 0.673933 1.127297 0.755247 2 6 0 -0.908785 1.238315 0.439406 3 1 0 0.899294 1.508814 1.778250 4 1 0 -1.483674 1.714488 1.267892 5 6 0 1.537765 -0.095665 0.572862 6 6 0 -1.821212 0.121984 -0.004537 7 8 0 2.194649 -0.624276 1.422204 8 8 0 -2.944927 0.271688 -0.387720 9 8 0 1.627946 -0.415835 -0.730660 10 8 0 -1.271875 -1.112104 0.205408 11 6 0 2.632331 -1.413953 -1.091274 12 1 0 2.411987 -2.373869 -0.591115 13 1 0 2.489752 -1.471091 -2.181894 14 1 0 3.635133 -1.049470 -0.816949 15 6 0 -2.198140 -2.233484 0.069059 16 1 0 -3.064204 -2.089224 0.734773 17 1 0 -2.518284 -2.317321 -0.983697 18 1 0 -1.552296 -3.067882 0.384080 19 6 0 0.814858 2.159729 -0.367569 20 1 0 1.698263 2.649740 -0.705823 21 6 0 -0.447960 2.220962 -0.647672 22 1 0 -1.059048 2.788921 -1.312505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2522791 0.7629558 0.5733708 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 428.2978002252 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981999 -0.041591 0.031100 0.181605 Ang= -21.78 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) = -0.192658983379 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9951 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 0.015442034 -0.001397464 -0.004594655 2 6 -0.014364396 0.003249939 0.007014866 3 1 0.002630199 0.001333162 -0.000841598 4 1 -0.006014597 0.001742393 -0.003408643 5 6 0.017169033 0.006750738 -0.014100215 6 6 -0.026862963 0.000900011 -0.006068478 7 8 -0.015500734 -0.019754453 -0.002092709 8 8 0.022126825 0.003586054 0.003330200 9 8 -0.002047986 0.010710224 0.021632737 10 8 0.002479433 -0.004415696 0.000898268 11 6 0.002011867 -0.000464699 0.002984387 12 1 0.000366906 0.005115340 -0.002618536 13 1 -0.002274740 -0.002434388 -0.000904562 14 1 0.004482367 -0.001090182 0.000844278 15 6 -0.002972462 0.000775002 0.002951824 16 1 -0.003141807 0.002208312 0.002560252 17 1 -0.002415185 -0.003033941 -0.003247638 18 1 0.003870683 0.000221853 0.000354002 19 6 -0.063056116 -0.000768252 -0.005877770 20 1 -0.003364756 0.000019151 0.002247041 21 6 0.068100737 -0.003027044 -0.003669636 22 1 0.003335659 -0.000226062 0.002606587 ------------------------------------------------------------------- Cartesian Forces: Max 0.068100737 RMS 0.013769959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057484609 RMS 0.008256351 Search for a local minimum. Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 6.26D-05 DEPred=-2.71D-02 R=-2.30D-03 Trust test=-2.30D-03 RLast= 6.98D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60714. Iteration 1 RMS(Cart)= 0.23546515 RMS(Int)= 0.00607723 Iteration 2 RMS(Cart)= 0.01339460 RMS(Int)= 0.00028771 Iteration 3 RMS(Cart)= 0.00006252 RMS(Int)= 0.00028483 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05708 -0.01333 -0.05408 0.00000 -0.05413 3.00295 R2 2.10675 -0.00075 -0.00078 0.00000 -0.00078 2.10597 R3 2.85036 0.00209 0.00115 0.00000 0.00115 2.85151 R4 2.89473 -0.00091 0.00207 0.00000 0.00236 2.89709 R5 2.10738 0.00001 -0.00116 0.00000 -0.00116 2.10622 R6 2.85080 -0.00368 -0.00207 0.00000 -0.00207 2.84873 R7 2.90286 -0.00552 -0.00385 0.00000 -0.00413 2.89873 R8 2.26161 0.02496 0.01304 0.00000 0.01304 2.27465 R9 2.54223 0.02495 0.03461 0.00000 0.03461 2.57684 R10 2.26134 0.02252 0.01997 0.00000 0.01997 2.28131 R11 2.58335 0.00586 -0.00482 0.00000 -0.00482 2.57853 R12 2.76125 -0.00301 -0.01168 0.00000 -0.01168 2.74957 R13 2.76059 -0.00129 -0.01267 0.00000 -0.01267 2.74792 R14 2.08740 -0.00567 -0.01005 0.00000 -0.01005 2.07735 R15 2.08131 -0.00294 -0.01098 0.00000 -0.01098 2.07034 R16 2.08189 -0.00463 -0.00961 0.00000 -0.00961 2.07228 R17 2.08218 -0.00461 -0.00967 0.00000 -0.00967 2.07250 R18 2.08540 -0.00505 -0.01005 0.00000 -0.01005 2.07536 R19 2.08091 -0.00264 -0.01092 0.00000 -0.01092 2.06999 R20 2.01318 0.00227 -0.00385 0.00000 -0.00385 2.00934 R21 2.44712 0.05748 0.01666 0.00000 0.01671 2.46383 R22 2.01591 0.00220 -0.00428 0.00000 -0.00428 2.01163 A1 1.93204 -0.00113 0.03611 0.00000 0.03632 1.96836 A2 2.20475 -0.01130 -0.09161 0.00000 -0.09188 2.11288 A3 1.47128 0.00997 0.00836 0.00000 0.00821 1.47949 A4 1.84695 0.00678 0.01734 0.00000 0.01756 1.86451 A5 2.00795 -0.00316 0.00449 0.00000 0.00492 2.01287 A6 1.98794 -0.00198 0.02324 0.00000 0.02352 2.01146 A7 1.96992 -0.00413 0.01418 0.00000 0.01399 1.98391 A8 2.21231 -0.01174 -0.08747 0.00000 -0.08716 2.12515 A9 1.45913 0.01436 0.01630 0.00000 0.01665 1.47578 A10 1.79548 0.01031 0.04487 0.00000 0.04486 1.84034 A11 1.99024 -0.00487 0.01433 0.00000 0.01465 2.00488 A12 2.03371 -0.00570 -0.00911 0.00000 -0.00844 2.02527 A13 2.19771 -0.00113 -0.01364 0.00000 -0.01258 2.18513 A14 1.92679 0.00221 0.03978 0.00000 0.04085 1.96764 A15 2.14806 -0.00052 -0.01978 0.00000 -0.01871 2.12935 A16 2.17684 0.00403 -0.01085 0.00000 -0.01068 2.16616 A17 1.96035 -0.00430 0.03764 0.00000 0.03781 1.99817 A18 2.14059 0.00051 -0.02398 0.00000 -0.02380 2.11679 A19 2.03508 0.00281 -0.00759 0.00000 -0.00759 2.02748 A20 2.00848 0.00743 0.01119 0.00000 0.01119 2.01966 A21 1.92277 -0.00194 0.00118 0.00000 0.00122 1.92398 A22 1.76281 0.00354 0.03015 0.00000 0.03021 1.79302 A23 1.91583 -0.00139 0.00093 0.00000 0.00097 1.91680 A24 1.95785 -0.00024 -0.01128 0.00000 -0.01122 1.94664 A25 1.93513 0.00034 -0.00636 0.00000 -0.00634 1.92879 A26 1.96229 -0.00022 -0.01193 0.00000 -0.01187 1.95042 A27 1.91930 -0.00078 -0.00139 0.00000 -0.00136 1.91794 A28 1.90848 -0.00038 0.00169 0.00000 0.00173 1.91021 A29 1.75491 0.00471 0.02997 0.00000 0.03002 1.78493 A30 1.93724 -0.00038 -0.00545 0.00000 -0.00543 1.93181 A31 1.96857 -0.00137 -0.01099 0.00000 -0.01094 1.95763 A32 1.96654 -0.00137 -0.01088 0.00000 -0.01081 1.95573 A33 2.23830 0.00319 0.03667 0.00000 0.03657 2.27487 A34 1.67167 -0.01115 -0.00955 0.00000 -0.00933 1.66234 A35 2.37204 0.00811 -0.02698 0.00000 -0.02710 2.34494 A36 1.68024 -0.01316 -0.01464 0.00000 -0.01470 1.66554 A37 2.22656 0.00415 0.04318 0.00000 0.04345 2.27001 A38 2.37258 0.00931 -0.02631 0.00000 -0.02593 2.34665 D1 0.04705 0.00011 -0.03350 0.00000 -0.03366 0.01339 D2 -2.18844 0.00125 -0.02911 0.00000 -0.02926 -2.21769 D3 2.02660 0.00047 -0.00946 0.00000 -0.00950 2.01710 D4 2.31173 -0.00254 -0.05965 0.00000 -0.05950 2.25223 D5 0.07625 -0.00140 -0.05526 0.00000 -0.05510 0.02115 D6 -1.99190 -0.00218 -0.03561 0.00000 -0.03534 -2.02724 D7 -1.95400 -0.00012 -0.04512 0.00000 -0.04514 -1.99914 D8 2.09370 0.00102 -0.04072 0.00000 -0.04073 2.05297 D9 0.02555 0.00024 -0.02107 0.00000 -0.02097 0.00458 D10 -2.15224 0.00583 -0.02517 0.00000 -0.02481 -2.17704 D11 1.14242 0.00183 -0.12933 0.00000 -0.12890 1.01351 D12 0.14511 0.00071 -0.03794 0.00000 -0.03803 0.10708 D13 -2.84342 -0.00330 -0.14211 0.00000 -0.14213 -2.98555 D14 2.36805 0.00049 0.00054 0.00000 0.00017 2.36822 D15 -0.62048 -0.00352 -0.10363 0.00000 -0.10393 -0.72441 D16 3.06559 0.00347 0.02645 0.00000 0.02650 3.09209 D17 -0.03028 0.00047 0.02489 0.00000 0.02489 -0.00538 D18 1.14212 0.00033 -0.01799 0.00000 -0.01800 1.12412 D19 -1.95374 -0.00266 -0.01955 0.00000 -0.01961 -1.97335 D20 -0.99468 -0.00474 -0.06757 0.00000 -0.06746 -1.06215 D21 2.19263 -0.00774 -0.06913 0.00000 -0.06907 2.12356 D22 -2.97110 -0.00261 -0.02224 0.00000 -0.02183 -2.99293 D23 0.27982 -0.00495 -0.06315 0.00000 -0.06268 0.21713 D24 1.00945 0.00294 -0.01175 0.00000 -0.01201 0.99744 D25 -2.02282 0.00060 -0.05266 0.00000 -0.05286 -2.07568 D26 -1.18124 0.00483 -0.06141 0.00000 -0.06164 -1.24288 D27 2.06967 0.00249 -0.10231 0.00000 -0.10249 1.96718 D28 -0.03026 0.00045 0.02488 0.00000 0.02487 -0.00538 D29 -3.08996 -0.00306 -0.01481 0.00000 -0.01412 -3.10407 D30 1.92835 0.00189 0.04934 0.00000 0.04894 1.97728 D31 -1.13135 -0.00162 0.00965 0.00000 0.00995 -1.12140 D32 -2.26600 0.00747 0.11737 0.00000 0.11707 -2.14894 D33 0.95748 0.00396 0.07768 0.00000 0.07807 1.03556 D34 2.94106 0.00454 -0.01294 0.00000 -0.01289 2.92817 D35 -0.05265 0.00074 -0.11354 0.00000 -0.11360 -0.16624 D36 2.92354 0.00395 -0.02767 0.00000 -0.02760 2.89594 D37 -0.11135 0.00140 -0.06790 0.00000 -0.06797 -0.17932 D38 1.07451 -0.00087 -0.00101 0.00000 -0.00097 1.07354 D39 -3.13604 -0.00010 0.00282 0.00000 0.00282 -3.13322 D40 -1.06124 0.00089 0.00557 0.00000 0.00553 -1.05571 D41 -0.96320 0.00054 0.00516 0.00000 0.00513 -0.95807 D42 1.16809 -0.00068 -0.00140 0.00000 -0.00136 1.16673 D43 -3.04252 -0.00002 0.00245 0.00000 0.00243 -3.04009 D44 0.03192 -0.00059 -0.02604 0.00000 -0.02634 0.00558 D45 3.08014 0.00281 0.02032 0.00000 0.02103 3.10117 D46 -3.05806 -0.00368 -0.03048 0.00000 -0.03092 -3.08898 D47 -0.00984 -0.00027 0.01588 0.00000 0.01644 0.00661 Item Value Threshold Converged? Maximum Force 0.057485 0.000450 NO RMS Force 0.008256 0.000300 NO Maximum Displacement 0.738484 0.001800 NO RMS Displacement 0.240859 0.001200 NO Predicted change in Energy=-4.242531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382599 2.306073 0.060285 2 6 0 -0.793787 2.281239 0.077054 3 1 0 -2.811033 1.875123 -0.873888 4 1 0 -0.343206 1.851810 -0.847513 5 6 0 -3.182181 1.741381 1.208647 6 6 0 -0.021695 1.672719 1.219892 7 8 0 -4.032596 0.895019 1.112022 8 8 0 1.175323 1.759332 1.350352 9 8 0 -2.887506 2.337126 2.399310 10 8 0 -0.775856 0.926878 2.078273 11 6 0 -3.795411 2.053997 3.500488 12 1 0 -3.796400 0.977970 3.725416 13 1 0 -3.366167 2.636404 4.323189 14 1 0 -4.806321 2.394260 3.245898 15 6 0 -0.033397 0.075170 2.993617 16 1 0 0.643983 -0.577449 2.429666 17 1 0 0.528972 0.700338 3.700031 18 1 0 -0.832626 -0.487363 3.488257 19 6 0 -2.219014 3.830389 0.064499 20 1 0 -2.949944 4.601212 0.017917 21 6 0 -0.915531 3.810322 0.085248 22 1 0 -0.158046 4.558038 0.067395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.589094 0.000000 3 H 1.114429 2.266826 0.000000 4 H 2.278065 1.114566 2.468079 0.000000 5 C 1.508954 2.697475 2.119573 3.507103 0.000000 6 C 2.705494 1.507482 3.493607 2.099907 3.161252 7 O 2.412408 3.671872 2.529161 4.285654 1.203691 8 O 3.823874 2.402305 4.566365 2.673030 4.359845 9 O 2.393101 3.127243 3.306526 4.153414 1.363607 10 O 2.925078 2.416505 3.708958 3.098856 2.685157 11 C 3.727543 4.558649 4.487333 5.555512 2.392972 12 H 4.146791 4.901503 4.788468 5.796536 2.700775 13 H 4.387354 4.977242 5.281792 6.040699 3.245811 14 H 4.003789 5.114173 4.606876 6.080268 2.685977 15 C 4.370368 3.735141 5.090451 4.243432 3.984623 16 H 4.805088 3.971658 5.372682 4.197111 4.637607 17 H 4.929846 4.168321 5.784158 4.771450 4.589490 18 H 4.685796 4.393514 5.340761 4.950774 3.960344 19 C 1.533075 2.105064 2.248138 2.874926 2.569187 20 H 2.364601 3.167772 2.871615 3.886292 3.106510 21 C 2.101351 1.533943 2.873650 2.243517 3.268064 22 H 3.165444 2.363911 3.888752 2.862693 4.287354 6 7 8 9 10 6 C 0.000000 7 O 4.087026 0.000000 8 O 1.207217 5.284530 0.000000 9 O 3.169437 2.246778 4.235651 0.000000 10 O 1.364499 3.397206 2.242755 2.559478 0.000000 11 C 4.425768 2.665381 5.423846 1.455008 3.522897 12 H 4.583527 2.625356 5.565024 2.105220 3.440839 13 H 4.663114 3.713239 5.498377 2.004993 3.830383 14 H 5.245757 2.720257 6.306845 2.098053 4.445357 15 C 2.387132 4.495124 2.645322 3.689930 1.454134 16 H 2.640064 5.076883 2.628268 4.578983 2.098195 17 H 2.720266 5.248199 2.657110 4.005405 2.093799 18 H 3.235590 4.218681 3.694609 3.658698 1.997837 19 C 3.289177 3.605937 4.179022 2.850975 3.816854 20 H 4.312245 4.013112 5.183579 3.286490 4.740512 21 C 2.579865 4.389687 3.190410 3.378442 3.507977 22 H 3.109969 5.433332 3.355087 4.221401 4.196504 11 12 13 14 15 11 C 0.000000 12 H 1.099286 0.000000 13 H 1.095575 1.814618 0.000000 14 H 1.096601 1.804372 1.814727 0.000000 15 C 4.280820 3.938371 4.408518 5.312497 0.000000 16 H 5.270616 4.880092 5.476822 6.261238 1.096721 17 H 4.535691 4.334347 4.394176 5.616133 1.098232 18 H 3.903428 3.314724 4.107780 4.914543 1.095390 19 C 4.176915 4.901710 4.569245 4.344873 5.240070 20 H 4.396751 5.252611 4.750693 4.328583 6.151918 21 C 4.800234 5.438055 5.034267 5.208952 4.815405 22 H 5.593458 6.279779 5.665377 6.032517 5.354850 16 17 18 19 20 16 H 0.000000 17 H 1.805490 0.000000 18 H 1.819095 1.819184 0.000000 19 C 5.763663 5.528630 5.682180 0.000000 20 H 6.749176 6.393562 6.513055 1.063294 0.000000 21 C 5.213532 4.982494 5.482466 1.303803 2.183775 22 H 5.709362 5.343210 6.132978 2.185651 2.792669 21 22 21 C 0.000000 22 H 1.064510 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 0.584057 1.324773 0.695492 2 6 0 -0.984128 1.265511 0.445485 3 1 0 0.847153 1.771911 1.681799 4 1 0 -1.586882 1.689413 1.281698 5 6 0 1.445960 0.097529 0.528342 6 6 0 -1.678292 -0.015787 0.059592 7 8 0 2.178262 -0.355790 1.369239 8 8 0 -2.833914 -0.083058 -0.283022 9 8 0 1.363854 -0.437707 -0.723139 10 8 0 -0.916054 -1.138086 0.205524 11 6 0 2.358661 -1.445863 -1.056345 12 1 0 2.265418 -2.309357 -0.382467 13 1 0 2.098536 -1.710322 -2.087209 14 1 0 3.363913 -1.012853 -0.989214 15 6 0 -1.635383 -2.400726 0.152484 16 1 0 -2.444078 -2.400832 0.893302 17 1 0 -2.035862 -2.551174 -0.858998 18 1 0 -0.851341 -3.125723 0.396483 19 6 0 0.594552 2.297543 -0.489382 20 1 0 1.396744 2.842380 -0.925541 21 6 0 -0.691144 2.243763 -0.699139 22 1 0 -1.356475 2.723209 -1.377849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1863448 0.9045519 0.6257175 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 435.1263242729 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990162 -0.015014 0.015025 0.138302 Ang= -16.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998546 0.024920 -0.019122 -0.043799 Ang= 6.18 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) = -0.197431975573 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9950 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 0.003924218 0.001448473 0.002200596 2 6 -0.007035534 -0.001056566 0.006659034 3 1 0.002093950 0.001795529 -0.000179398 4 1 -0.003231147 0.002004698 -0.001374586 5 6 0.007922700 0.001046484 -0.003732478 6 6 0.000027166 0.004791929 -0.005196450 7 8 -0.009378975 -0.008229627 -0.001642921 8 8 0.008051542 0.000970382 0.001076154 9 8 -0.000516909 0.007685638 0.004930282 10 8 -0.006217604 -0.004109492 -0.002860474 11 6 -0.000331670 -0.002991250 0.002793218 12 1 0.000609632 0.001969706 -0.001534896 13 1 0.000601535 0.000025383 -0.000871368 14 1 0.001668234 -0.000373308 -0.000493046 15 6 0.001299467 0.000232906 0.004010335 16 1 -0.000898935 0.000785331 0.000600231 17 1 -0.000828034 -0.000734406 -0.001128173 18 1 0.000074228 0.000104838 -0.000069175 19 6 -0.050951205 -0.000688024 -0.005012477 20 1 -0.005528357 -0.001180794 0.001549253 21 6 0.053040295 -0.001874445 -0.001283321 22 1 0.005605403 -0.001623385 0.001559658 ------------------------------------------------------------------- Cartesian Forces: Max 0.053040295 RMS 0.009694209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049253670 RMS 0.005891409 Search for a local minimum. Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00234 0.00235 0.00237 0.00284 Eigenvalues --- 0.00573 0.00785 0.00931 0.01295 0.01295 Eigenvalues --- 0.02279 0.03152 0.03563 0.04525 0.06850 Eigenvalues --- 0.07019 0.07714 0.08724 0.10302 0.10373 Eigenvalues --- 0.10976 0.11035 0.13299 0.15935 0.15997 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16093 Eigenvalues --- 0.16890 0.20256 0.22789 0.24871 0.24982 Eigenvalues --- 0.24991 0.25007 0.25200 0.25751 0.27367 Eigenvalues --- 0.28342 0.28508 0.32546 0.32599 0.33633 Eigenvalues --- 0.36605 0.36959 0.37225 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.40427 0.40817 Eigenvalues --- 0.42706 0.49394 0.55171 0.78129 0.82249 RFO step: Lambda=-1.32332548D-02 EMin= 2.30814626D-03 Quartic linear search produced a step of -0.10250. Iteration 1 RMS(Cart)= 0.13167597 RMS(Int)= 0.00444992 Iteration 2 RMS(Cart)= 0.00978538 RMS(Int)= 0.00050924 Iteration 3 RMS(Cart)= 0.00006034 RMS(Int)= 0.00050853 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00050853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00295 0.00066 -0.00358 0.01946 0.01601 3.01896 R2 2.10597 -0.00135 -0.00005 -0.00689 -0.00694 2.09903 R3 2.85151 -0.00040 0.00008 -0.00675 -0.00668 2.84483 R4 2.89709 -0.00285 0.00011 -0.03165 -0.03159 2.86550 R5 2.10622 -0.00094 -0.00008 -0.00583 -0.00591 2.10032 R6 2.84873 -0.00276 -0.00014 -0.00950 -0.00964 2.83909 R7 2.89873 -0.00403 -0.00023 -0.02872 -0.02891 2.86983 R8 2.27465 0.01254 0.00086 0.01122 0.01208 2.28673 R9 2.57684 0.00741 0.00230 0.00815 0.01044 2.58729 R10 2.28131 0.00817 0.00132 0.01014 0.01146 2.29277 R11 2.57853 0.00601 -0.00032 0.01272 0.01240 2.59093 R12 2.74957 -0.00140 -0.00077 -0.00533 -0.00611 2.74346 R13 2.74792 0.00174 -0.00084 0.00909 0.00825 2.75616 R14 2.07735 -0.00224 -0.00067 -0.00354 -0.00421 2.07314 R15 2.07034 -0.00041 -0.00073 0.00039 -0.00034 2.06999 R16 2.07228 -0.00154 -0.00064 -0.00150 -0.00213 2.07014 R17 2.07250 -0.00133 -0.00064 -0.00033 -0.00097 2.07153 R18 2.07536 -0.00157 -0.00067 -0.00092 -0.00159 2.07377 R19 2.06999 -0.00014 -0.00072 0.00133 0.00060 2.07059 R20 2.00934 0.00288 -0.00026 0.00509 0.00484 2.01417 R21 2.46383 0.04925 0.00110 0.17819 0.17916 2.64299 R22 2.01163 0.00282 -0.00028 0.00498 0.00469 2.01632 A1 1.96836 -0.00203 0.00237 -0.02857 -0.02638 1.94199 A2 2.11288 -0.00482 -0.00605 0.03940 0.03403 2.14691 A3 1.47949 0.00766 0.00057 0.02896 0.02979 1.50929 A4 1.86451 0.00399 0.00113 0.00404 0.00490 1.86941 A5 2.01287 -0.00246 0.00025 -0.01324 -0.01264 2.00024 A6 2.01146 -0.00276 0.00151 -0.03004 -0.02965 1.98181 A7 1.98391 -0.00276 0.00096 -0.01661 -0.01559 1.96832 A8 2.12515 -0.00463 -0.00583 0.03902 0.03345 2.15860 A9 1.47578 0.00896 0.00105 0.02417 0.02530 1.50107 A10 1.84034 0.00488 0.00298 -0.00949 -0.00678 1.83356 A11 2.00488 -0.00302 0.00092 -0.01734 -0.01687 1.98802 A12 2.02527 -0.00410 -0.00067 -0.01742 -0.01856 2.00671 A13 2.18513 0.00185 -0.00101 0.00918 0.00587 2.19101 A14 1.96764 -0.00471 0.00253 -0.01132 -0.01107 1.95656 A15 2.12935 0.00286 -0.00142 0.00732 0.00362 2.13297 A16 2.16616 0.00481 -0.00074 0.00093 -0.00086 2.16530 A17 1.99817 -0.00944 0.00248 -0.02114 -0.01972 1.97845 A18 2.11679 0.00468 -0.00161 0.02518 0.02251 2.13930 A19 2.02748 0.00109 -0.00050 -0.00954 -0.01004 2.01744 A20 2.01966 0.00401 0.00074 0.01485 0.01559 2.03526 A21 1.92398 -0.00160 0.00007 -0.00798 -0.00795 1.91603 A22 1.79302 -0.00096 0.00199 -0.01905 -0.01711 1.77591 A23 1.91680 -0.00087 0.00006 -0.00226 -0.00223 1.91457 A24 1.94664 0.00115 -0.00075 0.00939 0.00855 1.95519 A25 1.92879 0.00093 -0.00042 0.00823 0.00778 1.93657 A26 1.95042 0.00111 -0.00080 0.00942 0.00858 1.95900 A27 1.91794 -0.00009 -0.00010 0.00421 0.00411 1.92205 A28 1.91021 -0.00027 0.00011 0.00130 0.00140 1.91161 A29 1.78493 0.00001 0.00198 -0.01351 -0.01153 1.77340 A30 1.93181 0.00015 -0.00036 0.00284 0.00247 1.93428 A31 1.95763 0.00006 -0.00073 0.00199 0.00126 1.95889 A32 1.95573 0.00012 -0.00073 0.00218 0.00144 1.95717 A33 2.27487 -0.00083 0.00244 -0.01565 -0.01308 2.26179 A34 1.66234 -0.00797 -0.00066 -0.02813 -0.02903 1.63332 A35 2.34494 0.00886 -0.00178 0.04391 0.04226 2.38720 A36 1.66554 -0.00865 -0.00097 -0.02487 -0.02611 1.63943 A37 2.27001 -0.00077 0.00284 -0.01863 -0.01584 2.25417 A38 2.34665 0.00947 -0.00178 0.04456 0.04278 2.38943 D1 0.01339 0.00025 -0.00221 -0.00547 -0.00770 0.00569 D2 -2.21769 0.00051 -0.00192 -0.01234 -0.01404 -2.23173 D3 2.01710 0.00060 -0.00062 -0.01549 -0.01680 2.00030 D4 2.25223 -0.00069 -0.00397 0.00918 0.00493 2.25716 D5 0.02115 -0.00043 -0.00368 0.00231 -0.00141 0.01974 D6 -2.02724 -0.00034 -0.00239 -0.00084 -0.00417 -2.03142 D7 -1.99914 -0.00010 -0.00299 -0.00047 -0.00346 -2.00260 D8 2.05297 0.00016 -0.00270 -0.00734 -0.00980 2.04317 D9 0.00458 0.00024 -0.00141 -0.01049 -0.01256 -0.00799 D10 -2.17704 0.00330 -0.00171 0.04310 0.04108 -2.13597 D11 1.01351 0.00317 -0.00862 -0.07608 -0.08499 0.92852 D12 0.10708 0.00006 -0.00251 0.04119 0.03868 0.14576 D13 -2.98555 -0.00007 -0.00942 -0.07799 -0.08739 -3.07294 D14 2.36822 -0.00198 0.00007 0.00325 0.00361 2.37183 D15 -0.72441 -0.00212 -0.00684 -0.11593 -0.12246 -0.84687 D16 3.09209 0.00141 0.00175 0.01679 0.01853 3.11062 D17 -0.00538 -0.00017 0.00165 0.01278 0.01405 0.00867 D18 1.12412 0.00027 -0.00119 0.03608 0.03507 1.15920 D19 -1.97335 -0.00131 -0.00129 0.03208 0.03060 -1.94276 D20 -1.06215 -0.00070 -0.00449 0.06981 0.06511 -0.99703 D21 2.12356 -0.00227 -0.00459 0.06580 0.06064 2.18420 D22 -2.99293 -0.00203 -0.00152 0.01883 0.01725 -2.97568 D23 0.21713 -0.00303 -0.00424 -0.06432 -0.06831 0.14883 D24 0.99744 0.00110 -0.00075 0.01806 0.01712 1.01456 D25 -2.07568 0.00010 -0.00347 -0.06509 -0.06844 -2.14412 D26 -1.24288 0.00406 -0.00405 0.06208 0.05781 -1.18507 D27 1.96718 0.00306 -0.00677 -0.02107 -0.02775 1.93943 D28 -0.00538 -0.00017 0.00165 0.01279 0.01405 0.00866 D29 -3.10407 -0.00127 -0.00105 -0.01172 -0.01232 -3.11639 D30 1.97728 0.00063 0.00331 0.00392 0.00666 1.98394 D31 -1.12140 -0.00046 0.00061 -0.02059 -0.01971 -1.14112 D32 -2.14894 0.00124 0.00782 -0.04040 -0.03278 -2.18172 D33 1.03556 0.00014 0.00511 -0.06491 -0.05915 0.97641 D34 2.92817 0.00333 -0.00086 0.19267 0.19168 3.11985 D35 -0.16624 0.00322 -0.00752 0.07775 0.07035 -0.09589 D36 2.89594 0.00368 -0.00184 0.12327 0.12188 3.01782 D37 -0.17932 0.00269 -0.00450 0.04371 0.03876 -0.14057 D38 1.07354 -0.00029 -0.00007 -0.00307 -0.00319 1.07035 D39 -3.13322 -0.00021 0.00019 -0.00626 -0.00605 -3.13927 D40 -1.05571 0.00016 0.00037 -0.00664 -0.00625 -1.06196 D41 -0.95807 -0.00006 0.00034 -0.00582 -0.00548 -0.96355 D42 1.16673 -0.00012 -0.00010 0.00123 0.00114 1.16787 D43 -3.04009 -0.00010 0.00016 -0.00277 -0.00260 -3.04269 D44 0.00558 0.00018 -0.00170 -0.01315 -0.01470 -0.00912 D45 3.10117 0.00091 0.00127 0.01039 0.01253 3.11370 D46 -3.08898 -0.00105 -0.00198 -0.01478 -0.01713 -3.10611 D47 0.00661 -0.00033 0.00100 0.00877 0.01011 0.01672 Item Value Threshold Converged? Maximum Force 0.049254 0.000450 NO RMS Force 0.005891 0.000300 NO Maximum Displacement 0.397313 0.001800 NO RMS Displacement 0.132841 0.001200 NO Predicted change in Energy=-7.869084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.408460 2.357304 0.034611 2 6 0 -0.813718 2.263369 0.048333 3 1 0 -2.827353 1.959346 -0.914041 4 1 0 -0.400401 1.825950 -0.886082 5 6 0 -3.270403 1.835003 1.152892 6 6 0 -0.026132 1.627515 1.158536 7 8 0 -4.145064 1.006622 1.038612 8 8 0 1.180899 1.695689 1.260916 9 8 0 -2.894174 2.335859 2.370315 10 8 0 -0.808477 0.969917 2.072486 11 6 0 -3.694726 1.902500 3.501229 12 1 0 -3.628452 0.812573 3.607090 13 1 0 -3.209304 2.426155 4.331915 14 1 0 -4.733775 2.220120 3.361390 15 6 0 -0.110819 0.192822 3.090631 16 1 0 0.565946 -0.527900 2.617112 17 1 0 0.442322 0.869912 3.753843 18 1 0 -0.945390 -0.297520 3.604083 19 6 0 -2.226664 3.862473 0.062158 20 1 0 -2.959990 4.635717 0.042921 21 6 0 -0.830378 3.781862 0.062099 22 1 0 -0.010527 4.464701 0.055006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.597565 0.000000 3 H 1.110757 2.252402 0.000000 4 H 2.272073 1.111439 2.430777 0.000000 5 C 1.505422 2.727425 2.117537 3.520569 0.000000 6 C 2.733366 1.502383 3.500361 2.088041 3.250904 7 O 2.418295 3.695664 2.541043 4.289318 1.210085 8 O 3.850332 2.402315 4.567935 2.669658 4.454791 9 O 2.385768 3.118518 3.306542 4.133163 1.369133 10 O 2.939001 2.402134 3.738205 3.106838 2.766786 11 C 3.725421 4.511422 4.500020 5.486979 2.387320 12 H 4.078870 4.763643 4.732597 5.624575 2.682658 13 H 4.371832 4.910643 5.280516 5.956314 3.234097 14 H 4.061202 5.132744 4.688470 6.080667 2.677169 15 C 4.393563 3.746573 5.151462 4.308736 4.053956 16 H 4.882704 4.036493 5.492714 4.329757 4.737596 17 H 4.916501 4.153332 5.802309 4.811766 4.634725 18 H 4.682926 4.383932 5.389683 4.996771 3.995207 19 C 1.516358 2.133949 2.221640 2.895138 2.527791 20 H 2.344231 3.199148 2.845405 3.912715 3.028595 21 C 2.126139 1.518647 2.874426 2.215744 3.306632 22 H 3.192432 2.343293 3.892346 2.828543 4.329833 6 7 8 9 10 6 C 0.000000 7 O 4.167192 0.000000 8 O 1.213281 5.374952 0.000000 9 O 3.193090 2.259432 4.271627 0.000000 10 O 1.371059 3.493287 2.267820 2.510903 0.000000 11 C 4.361469 2.658926 5.369682 1.451775 3.352827 12 H 4.431282 2.627094 5.423494 2.095037 3.214347 13 H 4.565167 3.706287 5.407263 1.988802 3.604111 14 H 5.231218 2.685974 6.298442 2.092787 4.316508 15 C 2.408009 4.598715 2.697221 3.585879 1.458500 16 H 2.669046 5.200002 2.676151 4.498272 2.104544 17 H 2.743908 5.332474 2.728019 3.898122 2.097966 18 H 3.245227 4.303527 3.739575 3.500662 1.992720 19 C 3.322563 3.576256 4.212297 2.846702 3.797309 20 H 4.347574 3.945394 5.222474 3.272681 4.710227 21 C 2.547587 4.432006 3.136002 3.417315 3.456758 22 H 3.044281 5.479068 3.246712 4.267088 4.113449 11 12 13 14 15 11 C 0.000000 12 H 1.097060 0.000000 13 H 1.095394 1.817884 0.000000 14 H 1.095473 1.806460 1.818896 0.000000 15 C 3.991989 3.608957 4.016114 5.055192 0.000000 16 H 4.984158 4.513302 5.091120 6.016028 1.096207 17 H 4.271442 4.073823 4.011288 5.363680 1.097391 18 H 3.522715 2.903643 3.615723 4.555137 1.095709 19 C 4.221837 4.881951 4.610794 4.457338 5.207186 20 H 4.468803 5.269400 4.831127 4.471426 6.094721 21 C 4.854288 5.404893 5.072334 5.344237 4.750893 22 H 5.658149 6.248578 5.716625 6.187033 5.241567 16 17 18 19 20 16 H 0.000000 17 H 1.805912 0.000000 18 H 1.819704 1.819635 0.000000 19 C 5.796708 5.450454 5.611813 0.000000 20 H 6.761776 6.287126 6.409159 1.065854 0.000000 21 C 5.201140 4.871160 5.403725 1.398611 2.294490 22 H 5.641167 5.177738 6.012376 2.296517 2.954442 21 22 21 C 0.000000 22 H 1.066993 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 0.576778 1.392326 0.611322 2 6 0 -1.005544 1.243623 0.448963 3 1 0 0.837659 1.910821 1.558363 4 1 0 -1.568712 1.684883 1.299509 5 6 0 1.528716 0.235565 0.462953 6 6 0 -1.694458 -0.059631 0.158994 7 8 0 2.311350 -0.143597 1.304396 8 8 0 -2.869036 -0.158134 -0.128608 9 8 0 1.352611 -0.427848 -0.721697 10 8 0 -0.858236 -1.143890 0.229131 11 6 0 2.252712 -1.542556 -0.955994 12 1 0 2.111966 -2.303235 -0.178113 13 1 0 1.921274 -1.894123 -1.939070 14 1 0 3.287869 -1.184391 -0.971041 15 6 0 -1.481474 -2.457856 0.118279 16 1 0 -2.269429 -2.566416 0.872608 17 1 0 -1.888692 -2.586577 -0.892598 18 1 0 -0.631015 -3.122021 0.308494 19 6 0 0.523090 2.292915 -0.607447 20 1 0 1.308482 2.823129 -1.095379 21 6 0 -0.863725 2.173194 -0.743544 22 1 0 -1.619481 2.560207 -1.389708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1898762 0.9115768 0.6202264 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 434.9242021031 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999582 0.018941 -0.015125 -0.015759 Ang= 3.31 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) = -0.195935735940 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9951 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 0.004770366 0.003858923 0.001495085 2 6 -0.011160225 -0.001674394 0.002604248 3 1 0.000516894 -0.000452781 -0.002245701 4 1 -0.002889449 0.000000543 -0.004242031 5 6 0.012643907 -0.015468352 0.002079682 6 6 0.003310087 0.005509156 0.007365808 7 8 -0.004009229 0.003472277 -0.000278176 8 8 -0.004634754 -0.003999424 0.000853664 9 8 -0.003104273 0.004287543 -0.002341914 10 8 0.002515087 -0.002791824 -0.004593004 11 6 -0.000064115 -0.000354496 0.003114580 12 1 -0.000168925 0.001170857 -0.000485762 13 1 -0.000606048 -0.000302064 0.000825489 14 1 0.000697572 -0.000465060 0.000271739 15 6 -0.000321554 0.001999577 0.000055018 16 1 -0.000972748 0.001147986 0.000195770 17 1 -0.000877629 -0.000567343 -0.001444107 18 1 0.000670321 -0.000251261 0.000341097 19 6 0.063312879 0.000655289 -0.005806076 20 1 0.003220523 -0.001693038 0.001181468 21 6 -0.059737277 0.007422498 0.000289328 22 1 -0.003111409 -0.001504609 0.000763793 ------------------------------------------------------------------- Cartesian Forces: Max 0.063312879 RMS 0.011386579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055442944 RMS 0.006307558 Search for a local minimum. Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 6 5 DE= 1.50D-03 DEPred=-7.87D-03 R=-1.90D-01 Trust test=-1.90D-01 RLast= 4.15D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56951. Iteration 1 RMS(Cart)= 0.07589717 RMS(Int)= 0.00147393 Iteration 2 RMS(Cart)= 0.00327339 RMS(Int)= 0.00012726 Iteration 3 RMS(Cart)= 0.00000668 RMS(Int)= 0.00012723 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01896 -0.02195 -0.00912 0.00000 -0.00915 3.00982 R2 2.09903 0.00189 0.00395 0.00000 0.00395 2.10298 R3 2.84483 0.00194 0.00380 0.00000 0.00380 2.84864 R4 2.86550 0.00426 0.01799 0.00000 0.01801 2.88351 R5 2.10032 0.00249 0.00336 0.00000 0.00336 2.10368 R6 2.83909 0.00144 0.00549 0.00000 0.00549 2.84458 R7 2.86983 0.00198 0.01646 0.00000 0.01645 2.88627 R8 2.28673 0.00055 -0.00688 0.00000 -0.00688 2.27985 R9 2.58729 0.00193 -0.00595 0.00000 -0.00595 2.58134 R10 2.29277 -0.00476 -0.00653 0.00000 -0.00653 2.28624 R11 2.59093 -0.00399 -0.00706 0.00000 -0.00706 2.58387 R12 2.74346 0.00297 0.00348 0.00000 0.00348 2.74694 R13 2.75616 -0.00255 -0.00470 0.00000 -0.00470 2.75147 R14 2.07314 -0.00122 0.00240 0.00000 0.00240 2.07554 R15 2.06999 0.00021 0.00020 0.00000 0.00020 2.07019 R16 2.07014 -0.00083 0.00121 0.00000 0.00121 2.07136 R17 2.07153 -0.00144 0.00055 0.00000 0.00055 2.07208 R18 2.07377 -0.00167 0.00090 0.00000 0.00090 2.07467 R19 2.07059 -0.00024 -0.00034 0.00000 -0.00034 2.07025 R20 2.01417 -0.00347 -0.00275 0.00000 -0.00275 2.01142 R21 2.64299 -0.05544 -0.10203 0.00000 -0.10200 2.54099 R22 2.01632 -0.00336 -0.00267 0.00000 -0.00267 2.01365 A1 1.94199 0.00191 0.01502 0.00000 0.01507 1.95706 A2 2.14691 -0.00237 -0.01938 0.00000 -0.01955 2.12735 A3 1.50929 -0.00712 -0.01697 0.00000 -0.01704 1.49225 A4 1.86941 -0.00002 -0.00279 0.00000 -0.00272 1.86669 A5 2.00024 0.00006 0.00720 0.00000 0.00712 2.00735 A6 1.98181 0.00687 0.01689 0.00000 0.01717 1.99898 A7 1.96832 0.00026 0.00888 0.00000 0.00886 1.97718 A8 2.15860 -0.00211 -0.01905 0.00000 -0.01911 2.13949 A9 1.50107 -0.00444 -0.01441 0.00000 -0.01442 1.48665 A10 1.83356 0.00193 0.00386 0.00000 0.00393 1.83749 A11 1.98802 -0.00025 0.00961 0.00000 0.00972 1.99774 A12 2.00671 0.00385 0.01057 0.00000 0.01069 2.01740 A13 2.19101 0.00163 -0.00335 0.00000 -0.00277 2.18824 A14 1.95656 -0.00164 0.00631 0.00000 0.00689 1.96345 A15 2.13297 0.00037 -0.00206 0.00000 -0.00148 2.13149 A16 2.16530 0.00564 0.00049 0.00000 0.00076 2.16606 A17 1.97845 -0.00422 0.01123 0.00000 0.01149 1.98994 A18 2.13930 -0.00139 -0.01282 0.00000 -0.01256 2.12674 A19 2.01744 0.00372 0.00572 0.00000 0.00572 2.02316 A20 2.03526 -0.00180 -0.00888 0.00000 -0.00888 2.02638 A21 1.91603 -0.00078 0.00453 0.00000 0.00454 1.92057 A22 1.77591 0.00184 0.00975 0.00000 0.00976 1.78567 A23 1.91457 0.00017 0.00127 0.00000 0.00128 1.91585 A24 1.95519 -0.00024 -0.00487 0.00000 -0.00485 1.95034 A25 1.93657 -0.00037 -0.00443 0.00000 -0.00442 1.93215 A26 1.95900 -0.00046 -0.00488 0.00000 -0.00487 1.95412 A27 1.92205 -0.00085 -0.00234 0.00000 -0.00234 1.91971 A28 1.91161 -0.00107 -0.00080 0.00000 -0.00079 1.91081 A29 1.77340 0.00159 0.00657 0.00000 0.00657 1.77997 A30 1.93428 0.00027 -0.00140 0.00000 -0.00140 1.93288 A31 1.95889 -0.00003 -0.00072 0.00000 -0.00072 1.95817 A32 1.95717 0.00009 -0.00082 0.00000 -0.00082 1.95635 A33 2.26179 -0.00204 0.00745 0.00000 0.00742 2.26920 A34 1.63332 0.00643 0.01653 0.00000 0.01659 1.64991 A35 2.38720 -0.00432 -0.02407 0.00000 -0.02410 2.36310 A36 1.63943 0.00514 0.01487 0.00000 0.01494 1.65437 A37 2.25417 -0.00172 0.00902 0.00000 0.00904 2.26321 A38 2.38943 -0.00342 -0.02436 0.00000 -0.02436 2.36507 D1 0.00569 0.00032 0.00439 0.00000 0.00439 0.01007 D2 -2.23173 -0.00084 0.00799 0.00000 0.00794 -2.22379 D3 2.00030 -0.00184 0.00957 0.00000 0.00974 2.01003 D4 2.25716 0.00005 -0.00281 0.00000 -0.00273 2.25442 D5 0.01974 -0.00110 0.00080 0.00000 0.00081 0.02056 D6 -2.03142 -0.00210 0.00238 0.00000 0.00261 -2.02880 D7 -2.00260 0.00289 0.00197 0.00000 0.00197 -2.00062 D8 2.04317 0.00174 0.00558 0.00000 0.00552 2.04869 D9 -0.00799 0.00074 0.00716 0.00000 0.00732 -0.00066 D10 -2.13597 -0.00428 -0.02339 0.00000 -0.02332 -2.15929 D11 0.92852 0.00086 0.04840 0.00000 0.04849 0.97701 D12 0.14576 -0.00366 -0.02203 0.00000 -0.02204 0.12372 D13 -3.07294 0.00147 0.04977 0.00000 0.04977 -3.02317 D14 2.37183 0.00137 -0.00205 0.00000 -0.00214 2.36969 D15 -0.84687 0.00650 0.06974 0.00000 0.06967 -0.77720 D16 3.11062 0.00098 -0.01055 0.00000 -0.01055 3.10007 D17 0.00867 -0.00061 -0.00800 0.00000 -0.00791 0.00075 D18 1.15920 0.00220 -0.01997 0.00000 -0.02002 1.13918 D19 -1.94276 0.00061 -0.01742 0.00000 -0.01738 -1.96014 D20 -0.99703 -0.00358 -0.03708 0.00000 -0.03703 -1.03407 D21 2.18420 -0.00518 -0.03453 0.00000 -0.03440 2.14980 D22 -2.97568 0.00104 -0.00982 0.00000 -0.00981 -2.98548 D23 0.14883 0.00328 0.03890 0.00000 0.03885 0.18768 D24 1.01456 0.00047 -0.00975 0.00000 -0.00971 1.00485 D25 -2.14412 0.00272 0.03897 0.00000 0.03894 -2.10518 D26 -1.18507 -0.00327 -0.03292 0.00000 -0.03287 -1.21795 D27 1.93943 -0.00103 0.01580 0.00000 0.01578 1.95521 D28 0.00866 -0.00061 -0.00800 0.00000 -0.00791 0.00075 D29 -3.11639 -0.00094 0.00702 0.00000 0.00692 -3.10948 D30 1.98394 -0.00236 -0.00379 0.00000 -0.00366 1.98028 D31 -1.14112 -0.00269 0.01123 0.00000 0.01117 -1.12995 D32 -2.18172 0.00315 0.01867 0.00000 0.01871 -2.16301 D33 0.97641 0.00282 0.03369 0.00000 0.03354 1.00994 D34 3.11985 -0.00173 -0.10916 0.00000 -0.10914 3.01071 D35 -0.09589 0.00328 -0.04006 0.00000 -0.04009 -0.13598 D36 3.01782 0.00065 -0.06941 0.00000 -0.06953 2.94830 D37 -0.14057 0.00294 -0.02207 0.00000 -0.02196 -0.16252 D38 1.07035 -0.00050 0.00182 0.00000 0.00183 1.07218 D39 -3.13927 -0.00014 0.00344 0.00000 0.00344 -3.13583 D40 -1.06196 0.00036 0.00356 0.00000 0.00355 -1.05841 D41 -0.96355 0.00038 0.00312 0.00000 0.00312 -0.96043 D42 1.16787 -0.00053 -0.00065 0.00000 -0.00065 1.16722 D43 -3.04269 -0.00006 0.00148 0.00000 0.00148 -3.04121 D44 -0.00912 0.00072 0.00837 0.00000 0.00834 -0.00079 D45 3.11370 0.00114 -0.00714 0.00000 -0.00734 3.10636 D46 -3.10611 -0.00121 0.00975 0.00000 0.00984 -3.09627 D47 0.01672 -0.00079 -0.00576 0.00000 -0.00584 0.01088 Item Value Threshold Converged? Maximum Force 0.055443 0.000450 NO RMS Force 0.006308 0.000300 NO Maximum Displacement 0.229567 0.001800 NO RMS Displacement 0.076000 0.001200 NO Predicted change in Energy=-2.249601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393278 2.327767 0.047225 2 6 0 -0.801530 2.274438 0.063563 3 1 0 -2.817085 1.910948 -0.893563 4 1 0 -0.366179 1.841690 -0.865124 5 6 0 -3.220100 1.779905 1.182376 6 6 0 -0.022745 1.654798 1.192913 7 8 0 -4.080287 0.940420 1.078211 8 8 0 1.178562 1.734178 1.312260 9 8 0 -2.890173 2.336483 2.385408 10 8 0 -0.790233 0.945779 2.074858 11 6 0 -3.751693 1.989525 3.503622 12 1 0 -3.721795 0.905812 3.679680 13 1 0 -3.298039 2.547636 4.329954 14 1 0 -4.776322 2.320747 3.298936 15 6 0 -0.068173 0.124233 3.035934 16 1 0 0.610025 -0.558662 2.510564 17 1 0 0.489193 0.771761 3.725403 18 1 0 -0.883497 -0.407615 3.538493 19 6 0 -2.222822 3.844035 0.061823 20 1 0 -2.955352 4.615469 0.026768 21 6 0 -0.878979 3.799783 0.074612 22 1 0 -0.094534 4.520858 0.062140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.592726 0.000000 3 H 1.112848 2.260681 0.000000 4 H 2.275474 1.113220 2.452048 0.000000 5 C 1.507433 2.710311 2.118753 3.512967 0.000000 6 C 2.717520 1.505287 3.496759 2.094849 3.199818 7 O 2.415297 3.682304 2.534856 4.287590 1.206444 8 O 3.835453 2.402475 4.567504 2.671850 4.400816 9 O 2.390414 3.123659 3.307276 4.145035 1.365986 10 O 2.931030 2.410553 3.721720 3.102575 2.719658 11 C 3.729126 4.540776 4.496098 5.528969 2.390547 12 H 4.120879 4.845347 4.768999 5.726366 2.693002 13 H 4.382773 4.950686 5.284109 6.006912 3.240791 14 H 4.031448 5.125306 4.645815 6.084263 2.682194 15 C 4.381102 3.741147 5.117598 4.272788 4.013921 16 H 4.839353 4.000844 5.425139 4.255577 4.680046 17 H 4.925321 4.163301 5.793450 4.790548 4.608925 18 H 4.685158 4.390360 5.362612 4.971803 3.974448 19 C 1.525889 2.117478 2.236680 2.883702 2.551634 20 H 2.355828 3.181310 2.860168 3.897837 3.073426 21 C 2.112033 1.527351 2.874251 2.231635 3.284494 22 H 3.177121 2.355048 3.890666 2.848078 4.305452 6 7 8 9 10 6 C 0.000000 7 O 4.121545 0.000000 8 O 1.209828 5.323562 0.000000 9 O 3.179446 2.252582 4.250767 0.000000 10 O 1.367323 3.437701 2.253726 2.537763 0.000000 11 C 4.399599 2.662933 5.401360 1.453616 3.449785 12 H 4.519730 2.626282 5.504940 2.100846 3.342320 13 H 4.622308 3.710645 5.459684 1.998048 3.733697 14 H 5.241690 2.705807 6.304886 2.095791 4.390651 15 C 2.396126 4.538270 2.667831 3.644298 1.456014 16 H 2.652547 5.128149 2.648826 4.544107 2.100929 17 H 2.730447 5.283581 2.687887 3.957784 2.095594 18 H 3.239782 4.253193 3.714226 3.589766 1.995645 19 C 3.303401 3.593632 4.193388 2.849056 3.808478 20 H 4.327314 3.984594 5.200343 3.280428 4.727477 21 C 2.566066 4.408122 3.167329 3.394986 3.486287 22 H 3.081899 5.453271 3.308952 4.240833 4.161276 11 12 13 14 15 11 C 0.000000 12 H 1.098327 0.000000 13 H 1.095497 1.816042 0.000000 14 H 1.096116 1.805280 1.816534 0.000000 15 C 4.155282 3.791336 4.240213 5.201972 0.000000 16 H 5.148204 4.719765 5.313401 6.158349 1.096500 17 H 4.417834 4.213369 4.226387 5.505169 1.097870 18 H 3.738187 3.130648 3.897427 4.759773 1.095527 19 C 4.197932 4.895810 4.588429 4.395414 5.227310 20 H 4.429250 5.262390 4.786520 4.391897 6.128791 21 C 4.825726 5.427079 5.052490 5.270019 4.789207 22 H 5.623723 6.269942 5.689489 6.102170 5.307962 16 17 18 19 20 16 H 0.000000 17 H 1.805674 0.000000 18 H 1.819357 1.819380 0.000000 19 C 5.779714 5.496882 5.653101 0.000000 20 H 6.756684 6.349715 6.469634 1.064396 0.000000 21 C 5.210282 4.936506 5.449834 1.344633 2.231358 22 H 5.682667 5.274084 6.082544 2.233316 2.862601 21 22 21 C 0.000000 22 H 1.065579 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 0.577577 1.357294 0.659325 2 6 0 -0.997487 1.254327 0.446384 3 1 0 0.839088 1.837119 1.628764 4 1 0 -1.584480 1.684162 1.288964 5 6 0 1.482197 0.161713 0.502469 6 6 0 -1.686146 -0.039237 0.102393 7 8 0 2.237757 -0.257711 1.344324 8 8 0 -2.850032 -0.124166 -0.216728 9 8 0 1.359443 -0.429424 -0.722849 10 8 0 -0.887108 -1.142800 0.217549 11 6 0 2.315610 -1.483667 -1.018341 12 1 0 2.203387 -2.306035 -0.299008 13 1 0 2.024045 -1.786645 -2.029927 14 1 0 3.334036 -1.079418 -0.988991 15 6 0 -1.560121 -2.431720 0.141948 16 1 0 -2.360999 -2.480835 0.889273 17 1 0 -1.962475 -2.575925 -0.869305 18 1 0 -0.743854 -3.127921 0.363742 19 6 0 0.557344 2.298380 -0.541626 20 1 0 1.350837 2.839198 -1.000782 21 6 0 -0.772464 2.212715 -0.721373 22 1 0 -1.479130 2.650270 -1.388177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1868439 0.9077856 0.6234273 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 435.0027799889 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.008495 -0.006740 -0.008252 Ang= 1.56 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.010476 0.008381 0.007505 Ang= -1.76 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) = -0.200232174674 A.U. after 9 cycles NFock= 8 Conv=0.83D-08 -V/T= 0.9950 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 0.004200109 0.002600033 0.002016276 2 6 -0.008743115 -0.001224683 0.004960972 3 1 0.001427807 0.000815154 -0.001036255 4 1 -0.003050129 0.001150481 -0.002585986 5 6 0.010202703 -0.005836402 -0.001107108 6 6 0.001331627 0.004949514 0.000227709 7 8 -0.007070954 -0.003045512 -0.001085727 8 8 0.002499835 -0.001294107 0.000906736 9 8 -0.001599791 0.005904816 0.001694721 10 8 -0.002350895 -0.003372417 -0.003648230 11 6 -0.000167370 -0.001860820 0.002857490 12 1 0.000240277 0.001664435 -0.001076208 13 1 0.000038971 -0.000066326 -0.000163640 14 1 0.001235466 -0.000385943 -0.000179230 15 6 0.000567824 0.001114566 0.002341819 16 1 -0.000936499 0.000954303 0.000430439 17 1 -0.000851728 -0.000657643 -0.001266346 18 1 0.000334975 -0.000054761 0.000091294 19 6 0.005679306 0.000771679 -0.004915529 20 1 -0.001545651 -0.001497203 0.001435131 21 6 -0.003069752 0.001203520 -0.001099294 22 1 0.001626983 -0.001832686 0.001200968 ------------------------------------------------------------------- Cartesian Forces: Max 0.010202703 RMS 0.002938884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010310364 RMS 0.002121387 Search for a local minimum. Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 6 5 7 ITU= 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00232 0.00233 0.00237 0.00275 Eigenvalues --- 0.00586 0.00773 0.01295 0.01295 0.01360 Eigenvalues --- 0.02288 0.03185 0.03576 0.04445 0.06785 Eigenvalues --- 0.06977 0.07626 0.08786 0.10328 0.10379 Eigenvalues --- 0.11020 0.11057 0.14403 0.15721 0.15956 Eigenvalues --- 0.15994 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16622 0.20460 0.22956 0.24978 0.24998 Eigenvalues --- 0.25002 0.25094 0.25651 0.25831 0.28153 Eigenvalues --- 0.28487 0.31057 0.32598 0.32676 0.34934 Eigenvalues --- 0.36939 0.37187 0.37227 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37549 0.40620 0.40898 Eigenvalues --- 0.42337 0.54308 0.65745 0.79240 0.81840 RFO step: Lambda=-6.15738135D-03 EMin= 2.30682737D-03 Quartic linear search produced a step of -0.00049. Iteration 1 RMS(Cart)= 0.14706306 RMS(Int)= 0.01470521 Iteration 2 RMS(Cart)= 0.02666268 RMS(Int)= 0.00162872 Iteration 3 RMS(Cart)= 0.00099590 RMS(Int)= 0.00148972 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00148972 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00148972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00982 -0.01031 0.00000 -0.04109 -0.04162 2.96820 R2 2.10298 0.00003 0.00000 -0.00068 -0.00068 2.10230 R3 2.84864 0.00045 0.00000 -0.00526 -0.00526 2.84338 R4 2.88351 0.00020 0.00001 -0.00438 -0.00407 2.87944 R5 2.10368 0.00052 0.00000 0.00109 0.00110 2.10478 R6 2.84458 -0.00105 0.00000 -0.01395 -0.01395 2.83063 R7 2.88627 -0.00143 0.00001 -0.01241 -0.01268 2.87359 R8 2.27985 0.00725 0.00000 0.00745 0.00745 2.28729 R9 2.58134 0.00484 0.00000 0.00754 0.00754 2.58888 R10 2.28624 0.00249 0.00000 0.00188 0.00188 2.28812 R11 2.58387 0.00154 0.00000 0.00724 0.00724 2.59111 R12 2.74694 0.00046 0.00000 0.00173 0.00173 2.74867 R13 2.75147 -0.00015 0.00000 0.00244 0.00244 2.75390 R14 2.07554 -0.00181 0.00000 -0.00354 -0.00354 2.07200 R15 2.07019 -0.00014 0.00000 0.00143 0.00143 2.07162 R16 2.07136 -0.00124 0.00000 -0.00185 -0.00185 2.06951 R17 2.07208 -0.00138 0.00000 -0.00202 -0.00202 2.07007 R18 2.07467 -0.00162 0.00000 -0.00264 -0.00264 2.07203 R19 2.07025 -0.00018 0.00000 0.00154 0.00154 2.07178 R20 2.01142 -0.00007 0.00000 0.00008 0.00008 2.01149 R21 2.54099 -0.00234 -0.00004 0.00542 0.00596 2.54695 R22 2.01365 -0.00006 0.00000 0.00018 0.00018 2.01383 A1 1.95706 -0.00013 0.00001 -0.00069 -0.00135 1.95571 A2 2.12735 -0.00339 -0.00001 -0.05422 -0.05326 2.07410 A3 1.49225 0.00044 -0.00001 0.00227 0.00243 1.49468 A4 1.86669 0.00201 0.00000 0.02384 0.02305 1.88974 A5 2.00735 -0.00112 0.00000 -0.00466 -0.00512 2.00223 A6 1.99898 0.00165 0.00001 0.02786 0.02783 2.02680 A7 1.97718 -0.00121 0.00000 -0.01385 -0.01349 1.96369 A8 2.13949 -0.00325 -0.00001 -0.04124 -0.04106 2.09842 A9 1.48665 0.00230 -0.00001 0.01345 0.01275 1.49941 A10 1.83749 0.00335 0.00000 0.04049 0.04009 1.87758 A11 1.99774 -0.00168 0.00000 -0.00454 -0.00447 1.99327 A12 2.01740 -0.00028 0.00000 -0.00317 -0.00298 2.01442 A13 2.18824 0.00173 0.00000 0.01415 0.00621 2.19445 A14 1.96345 -0.00355 0.00000 -0.02754 -0.03546 1.92798 A15 2.13149 0.00184 0.00000 0.01448 0.00643 2.13792 A16 2.16606 0.00522 0.00000 0.03019 0.03017 2.19623 A17 1.98994 -0.00727 0.00000 -0.05567 -0.05568 1.93426 A18 2.12674 0.00204 0.00000 0.02519 0.02517 2.15191 A19 2.02316 0.00219 0.00000 0.00759 0.00759 2.03075 A20 2.02638 0.00142 0.00000 0.00692 0.00691 2.03329 A21 1.92057 -0.00125 0.00000 -0.00901 -0.00903 1.91154 A22 1.78567 0.00024 0.00000 -0.00558 -0.00560 1.78007 A23 1.91585 -0.00043 0.00000 -0.00334 -0.00336 1.91249 A24 1.95034 0.00055 0.00000 0.00678 0.00675 1.95709 A25 1.93215 0.00037 0.00000 0.00308 0.00305 1.93520 A26 1.95412 0.00043 0.00000 0.00686 0.00684 1.96097 A27 1.91971 -0.00043 0.00000 -0.00235 -0.00236 1.91735 A28 1.91081 -0.00062 0.00000 -0.00391 -0.00392 1.90690 A29 1.77997 0.00069 0.00000 -0.00238 -0.00238 1.77758 A30 1.93288 0.00020 0.00000 0.00169 0.00169 1.93456 A31 1.95817 0.00003 0.00000 0.00291 0.00291 1.96108 A32 1.95635 0.00012 0.00000 0.00336 0.00336 1.95971 A33 2.26920 -0.00169 0.00000 -0.01693 -0.01918 2.25002 A34 1.64991 -0.00090 0.00001 -0.00430 -0.00590 1.64401 A35 2.36310 0.00266 -0.00001 0.02636 0.02345 2.38655 A36 1.65437 -0.00184 0.00001 -0.01135 -0.01129 1.64307 A37 2.26321 -0.00153 0.00000 -0.01837 -0.01857 2.24464 A38 2.36507 0.00339 -0.00001 0.03060 0.03039 2.39545 D1 0.01007 0.00027 0.00000 0.03747 0.03745 0.04752 D2 -2.22379 -0.00025 0.00000 0.03242 0.03195 -2.19184 D3 2.01003 -0.00069 0.00000 0.03691 0.03659 2.04663 D4 2.25442 -0.00020 0.00000 0.01866 0.01903 2.27346 D5 0.02056 -0.00072 0.00000 0.01361 0.01354 0.03409 D6 -2.02880 -0.00116 0.00000 0.01809 0.01818 -2.01062 D7 -2.00062 0.00132 0.00000 0.04166 0.04214 -1.95849 D8 2.04869 0.00080 0.00000 0.03661 0.03664 2.08534 D9 -0.00066 0.00036 0.00000 0.04110 0.04129 0.04062 D10 -2.15929 -0.00035 -0.00001 -0.04782 -0.04755 -2.20683 D11 0.97701 0.00178 0.00002 0.18294 0.18246 1.15948 D12 0.12372 -0.00156 -0.00001 -0.07396 -0.07406 0.04966 D13 -3.02317 0.00057 0.00002 0.15680 0.15595 -2.86721 D14 2.36969 -0.00015 0.00000 -0.03936 -0.03839 2.33130 D15 -0.77720 0.00198 0.00003 0.19140 0.19162 -0.58558 D16 3.10007 0.00120 0.00000 0.06570 0.06348 -3.11963 D17 0.00075 -0.00041 0.00000 -0.04667 -0.04659 -0.04584 D18 1.13918 0.00126 -0.00001 0.06590 0.06438 1.20355 D19 -1.96014 -0.00035 -0.00001 -0.04647 -0.04570 -2.00584 D20 -1.03407 -0.00204 -0.00001 0.01188 0.01041 -1.02366 D21 2.14980 -0.00365 -0.00001 -0.10049 -0.09967 2.05014 D22 -2.98548 -0.00035 0.00000 0.06940 0.06938 -2.91610 D23 0.18768 0.00007 0.00001 0.07941 0.07943 0.26711 D24 1.00485 0.00082 0.00000 0.08425 0.08461 1.08946 D25 -2.10518 0.00124 0.00001 0.09426 0.09465 -2.01052 D26 -1.21795 0.00052 -0.00001 0.05963 0.05925 -1.15870 D27 1.95521 0.00093 0.00001 0.06965 0.06930 2.02451 D28 0.00075 -0.00041 0.00000 -0.04666 -0.04667 -0.04591 D29 -3.10948 -0.00111 0.00000 -0.07285 -0.07306 3.10065 D30 1.98028 -0.00086 0.00000 -0.05625 -0.05619 1.92410 D31 -1.12995 -0.00156 0.00000 -0.08244 -0.08258 -1.21253 D32 -2.16301 0.00213 0.00001 -0.00635 -0.00628 -2.16929 D33 1.00994 0.00142 0.00001 -0.03254 -0.03268 0.97727 D34 3.01071 0.00120 -0.00004 0.08659 0.08704 3.09775 D35 -0.13598 0.00325 -0.00001 0.30877 0.30827 0.17229 D36 2.94830 0.00243 -0.00003 0.11152 0.11152 3.05982 D37 -0.16252 0.00277 -0.00001 0.12114 0.12111 -0.04141 D38 1.07218 -0.00038 0.00000 -0.00805 -0.00805 1.06413 D39 -3.13583 -0.00018 0.00000 -0.00727 -0.00726 3.14010 D40 -1.05841 0.00025 0.00000 -0.00383 -0.00383 -1.06224 D41 -0.96043 0.00013 0.00000 -0.00437 -0.00437 -0.96480 D42 1.16722 -0.00030 0.00000 -0.00631 -0.00631 1.16091 D43 -3.04121 -0.00008 0.00000 -0.00541 -0.00541 -3.04662 D44 -0.00079 0.00043 0.00000 0.04870 0.04812 0.04734 D45 3.10636 0.00104 0.00000 0.07587 0.07685 -3.09997 D46 -3.09627 -0.00113 0.00000 -0.07200 -0.07498 3.11194 D47 0.01088 -0.00052 0.00000 -0.04483 -0.04625 -0.03537 Item Value Threshold Converged? Maximum Force 0.010310 0.000450 NO RMS Force 0.002121 0.000300 NO Maximum Displacement 0.848734 0.001800 NO RMS Displacement 0.165769 0.001200 NO Predicted change in Energy=-4.129964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362991 2.310256 0.033179 2 6 0 -0.792350 2.300694 0.043436 3 1 0 -2.777287 1.872080 -0.901698 4 1 0 -0.362136 1.902984 -0.903819 5 6 0 -3.100008 1.713055 1.201140 6 6 0 -0.049425 1.666472 1.179018 7 8 0 -3.956997 0.860849 1.135242 8 8 0 1.133429 1.787407 1.407757 9 8 0 -2.884376 2.453957 2.333129 10 8 0 -0.881754 0.868267 1.920747 11 6 0 -3.585605 2.020846 3.531611 12 1 0 -3.272664 1.002633 3.791452 13 1 0 -3.249699 2.757467 4.270752 14 1 0 -4.666404 2.065333 3.360673 15 6 0 -0.262386 0.105702 2.997134 16 1 0 0.557161 -0.502180 2.598644 17 1 0 0.102664 0.796709 3.766225 18 1 0 -1.100856 -0.505351 3.351457 19 6 0 -2.237815 3.828815 0.024202 20 1 0 -3.008180 4.563316 0.032652 21 6 0 -0.891917 3.817207 0.094613 22 1 0 -0.105442 4.533472 0.158511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570703 0.000000 3 H 1.112491 2.239858 0.000000 4 H 2.246610 1.113800 2.415350 0.000000 5 C 1.504652 2.647807 2.133394 3.458738 0.000000 6 C 2.660825 1.497905 3.436988 2.119419 3.051019 7 O 2.419955 3.644199 2.561919 4.262258 1.210384 8 O 3.793124 2.415256 4.542516 2.755623 4.239128 9 O 2.362681 3.105278 3.288488 4.140422 1.369974 10 O 2.799341 2.363077 3.544980 3.052674 2.480353 11 C 3.717200 4.477493 4.508852 5.484313 2.400341 12 H 4.081912 4.678092 4.798646 5.597087 2.691510 13 H 4.352387 4.910947 5.268902 5.987015 3.245877 14 H 4.054370 5.105657 4.666253 6.061268 2.690961 15 C 4.249427 3.717954 4.964445 4.296232 3.723074 16 H 4.797780 4.025714 5.385913 4.347088 4.498352 17 H 4.722914 4.113657 5.589280 4.821742 4.204338 18 H 4.531181 4.348800 5.152857 4.945014 3.679918 19 C 1.523736 2.103542 2.230949 2.843979 2.570020 20 H 2.343618 3.166935 2.858159 3.867285 3.081848 21 C 2.106830 1.520640 2.886309 2.223013 3.244615 22 H 3.170950 2.338885 3.917373 2.848492 4.243732 6 7 8 9 10 6 C 0.000000 7 O 3.989996 0.000000 8 O 1.210822 5.181237 0.000000 9 O 3.160546 2.263502 4.176525 0.000000 10 O 1.371155 3.173987 2.273530 2.587463 0.000000 11 C 4.262024 2.688143 5.180206 1.454533 3.351735 12 H 4.201758 2.746610 5.070654 2.093757 3.038757 13 H 4.581577 3.732138 5.324431 1.994985 3.833896 14 H 5.122031 2.628037 6.126106 2.093441 4.222549 15 C 2.405598 4.205597 2.702323 3.581904 1.457303 16 H 2.662018 4.937309 2.644335 4.544604 2.099559 17 H 2.733727 4.838082 2.757958 3.704409 2.092842 18 H 3.246817 3.864668 3.745229 3.602144 1.995436 19 C 3.286088 3.605388 4.176943 2.763949 3.768371 20 H 4.296520 3.977967 5.171993 3.123606 4.662614 21 C 2.551742 4.383798 3.153802 3.292309 3.468590 22 H 3.043725 5.410790 3.261333 4.095830 4.140273 11 12 13 14 15 11 C 0.000000 12 H 1.096453 0.000000 13 H 1.096253 1.819258 0.000000 14 H 1.095137 1.804830 1.820535 0.000000 15 C 3.872626 3.239939 4.192613 4.834014 0.000000 16 H 4.939494 4.284252 5.283316 5.870131 1.095432 17 H 3.893184 3.381698 3.916306 4.951554 1.096473 18 H 3.547972 2.680366 4.013554 4.395638 1.096341 19 C 4.169797 4.821866 4.494983 4.487755 5.157733 20 H 4.363518 5.184303 4.613124 4.479436 6.016466 21 C 4.721845 5.220767 4.911448 5.289892 4.753547 22 H 5.459178 5.974645 5.472757 6.094910 5.261897 16 17 18 19 20 16 H 0.000000 17 H 1.804696 0.000000 18 H 1.820922 1.820949 0.000000 19 C 5.761697 5.354833 5.581066 0.000000 20 H 6.704866 6.148516 6.351672 1.064437 0.000000 21 C 5.198760 4.857297 5.416198 1.347788 2.244790 22 H 5.634811 5.198299 6.047768 2.249799 2.905618 21 22 21 C 0.000000 22 H 1.065674 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 0.400781 1.386365 0.703869 2 6 0 -1.132829 1.159798 0.451253 3 1 0 0.596636 1.850681 1.695680 4 1 0 -1.763749 1.545461 1.284172 5 6 0 1.343805 0.226657 0.531354 6 6 0 -1.644544 -0.200472 0.088579 7 8 0 2.139018 -0.166335 1.354896 8 8 0 -2.749233 -0.451533 -0.338878 9 8 0 1.393381 -0.159093 -0.782255 10 8 0 -0.703745 -1.161964 0.354089 11 6 0 2.313319 -1.238893 -1.103834 12 1 0 2.026921 -2.141215 -0.550662 13 1 0 2.163521 -1.351626 -2.183937 14 1 0 3.335858 -0.936310 -0.854469 15 6 0 -1.111324 -2.545530 0.145867 16 1 0 -2.015904 -2.758251 0.725916 17 1 0 -1.284931 -2.714348 -0.923532 18 1 0 -0.238705 -3.095581 0.517275 19 6 0 0.327974 2.370461 -0.457175 20 1 0 1.107694 2.949454 -0.892870 21 6 0 -0.973500 2.128260 -0.710230 22 1 0 -1.704800 2.443272 -1.418488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1768602 0.9663954 0.6592489 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 438.8045595254 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998537 -0.010791 0.003492 -0.052860 Ang= -6.20 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) = -0.201487903184 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9949 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 0.001553668 -0.004012729 -0.005428616 2 6 0.000829066 -0.004046472 0.000034994 3 1 -0.001211570 0.000097809 -0.000308158 4 1 -0.000011444 0.000411765 -0.000946915 5 6 -0.015491230 0.008005067 -0.005246622 6 6 0.007890639 0.002541171 0.000422970 7 8 0.005547678 -0.003940327 0.002844650 8 8 -0.005299080 -0.002861542 0.002213903 9 8 0.002234300 -0.002312426 0.004328605 10 8 0.005247293 -0.003105433 0.001205642 11 6 0.000789493 0.000094157 0.000625149 12 1 -0.000370499 0.001359784 -0.000353809 13 1 -0.000669541 -0.000634520 0.000079581 14 1 0.000351569 -0.000054468 0.000034143 15 6 -0.001525439 0.000873117 0.000569983 16 1 -0.000651902 0.000347911 0.000097897 17 1 -0.000455880 -0.000536741 -0.000975947 18 1 0.000950831 -0.000308281 0.000297385 19 6 0.006143292 0.003397404 0.005826000 20 1 -0.000029194 -0.000361698 -0.001601191 21 6 -0.005603460 0.005362279 -0.003069468 22 1 -0.000218590 -0.000315827 -0.000650178 ------------------------------------------------------------------- Cartesian Forces: Max 0.015491230 RMS 0.003477492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007249724 RMS 0.002001998 Search for a local minimum. Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 7 8 DE= -1.26D-03 DEPred=-4.13D-03 R= 3.04D-01 Trust test= 3.04D-01 RLast= 5.95D-01 DXMaxT set to 2.12D-01 ITU= 0 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00232 0.00236 0.00255 0.00276 Eigenvalues --- 0.00692 0.00964 0.01295 0.01295 0.02097 Eigenvalues --- 0.02353 0.03209 0.03649 0.04779 0.06343 Eigenvalues --- 0.06803 0.07572 0.08408 0.10389 0.10412 Eigenvalues --- 0.11014 0.11067 0.11109 0.14533 0.15924 Eigenvalues --- 0.15975 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16070 0.20085 0.22363 0.23527 0.24717 Eigenvalues --- 0.25003 0.25042 0.25551 0.25782 0.26611 Eigenvalues --- 0.28449 0.28890 0.32515 0.32597 0.33237 Eigenvalues --- 0.36477 0.36970 0.37185 0.37227 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.38161 0.40788 Eigenvalues --- 0.41370 0.54180 0.71177 0.80244 0.81328 RFO step: Lambda=-3.31792688D-03 EMin= 2.23152197D-03 Quartic linear search produced a step of -0.37067. Iteration 1 RMS(Cart)= 0.12002561 RMS(Int)= 0.00997261 Iteration 2 RMS(Cart)= 0.01528626 RMS(Int)= 0.00146420 Iteration 3 RMS(Cart)= 0.00023481 RMS(Int)= 0.00145418 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00145418 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00145418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96820 0.00575 0.01543 -0.02764 -0.01206 2.95614 R2 2.10230 0.00067 0.00025 0.00058 0.00083 2.10313 R3 2.84338 0.00452 0.00195 0.00685 0.00880 2.85218 R4 2.87944 0.00304 0.00151 0.00339 0.00483 2.88427 R5 2.10478 0.00065 -0.00041 0.00194 0.00153 2.10631 R6 2.83063 0.00725 0.00517 0.00585 0.01102 2.84165 R7 2.87359 0.00516 0.00470 0.00054 0.00531 2.87890 R8 2.28729 -0.00131 -0.00276 0.00722 0.00446 2.29175 R9 2.58888 0.00343 -0.00279 0.01801 0.01521 2.60409 R10 2.28812 -0.00504 -0.00070 0.00090 0.00020 2.28832 R11 2.59111 0.00007 -0.00268 0.00441 0.00172 2.59283 R12 2.74867 0.00004 -0.00064 -0.00030 -0.00094 2.74773 R13 2.75390 -0.00092 -0.00090 -0.00147 -0.00237 2.75153 R14 2.07200 -0.00145 0.00131 -0.00695 -0.00564 2.06636 R15 2.07162 -0.00058 -0.00053 -0.00162 -0.00215 2.06947 R16 2.06951 -0.00035 0.00069 -0.00376 -0.00308 2.06643 R17 2.07007 -0.00072 0.00075 -0.00451 -0.00376 2.06630 R18 2.07203 -0.00117 0.00098 -0.00581 -0.00483 2.06720 R19 2.07178 -0.00046 -0.00057 -0.00139 -0.00196 2.06982 R20 2.01149 -0.00024 -0.00003 -0.00105 -0.00108 2.01041 R21 2.54695 -0.00468 -0.00221 -0.00614 -0.00852 2.53843 R22 2.01383 -0.00041 -0.00007 -0.00131 -0.00137 2.01246 A1 1.95571 0.00022 0.00050 0.00068 0.00150 1.95721 A2 2.07410 0.00202 0.01974 -0.03313 -0.01382 2.06027 A3 1.49468 -0.00098 -0.00090 0.00057 -0.00039 1.49429 A4 1.88974 -0.00092 -0.00854 0.01677 0.00851 1.89825 A5 2.00223 0.00074 0.00190 -0.00231 -0.00028 2.00195 A6 2.02680 -0.00087 -0.01031 0.01212 0.00180 2.02861 A7 1.96369 -0.00044 0.00500 -0.01419 -0.00939 1.95430 A8 2.09842 0.00340 0.01522 -0.01833 -0.00311 2.09531 A9 1.49941 -0.00240 -0.00473 0.00693 0.00238 1.50179 A10 1.87758 -0.00143 -0.01486 0.03117 0.01648 1.89405 A11 1.99327 -0.00030 0.00166 -0.01832 -0.01671 1.97657 A12 2.01442 0.00120 0.00111 0.00353 0.00459 2.01902 A13 2.19445 0.00184 -0.00230 0.02329 0.01247 2.20692 A14 1.92798 0.00179 0.01315 0.00200 0.00666 1.93465 A15 2.13792 -0.00242 -0.00238 0.01345 0.00260 2.14051 A16 2.19623 0.00305 -0.01118 0.02648 0.01460 2.21082 A17 1.93426 0.00302 0.02064 -0.02701 -0.00703 1.92723 A18 2.15191 -0.00610 -0.00933 -0.00214 -0.01210 2.13981 A19 2.03075 0.00071 -0.00282 0.00691 0.00409 2.03485 A20 2.03329 0.00152 -0.00256 0.01064 0.00807 2.04136 A21 1.91154 -0.00022 0.00335 -0.00833 -0.00497 1.90656 A22 1.78007 0.00120 0.00208 0.00592 0.00800 1.78807 A23 1.91249 -0.00020 0.00125 -0.00347 -0.00223 1.91026 A24 1.95709 -0.00025 -0.00250 0.00292 0.00043 1.95752 A25 1.93520 -0.00010 -0.00113 0.00041 -0.00073 1.93447 A26 1.96097 -0.00035 -0.00254 0.00232 -0.00021 1.96075 A27 1.91735 -0.00045 0.00087 -0.00409 -0.00322 1.91413 A28 1.90690 -0.00053 0.00145 -0.00509 -0.00364 1.90326 A29 1.77758 0.00157 0.00088 0.00994 0.01083 1.78841 A30 1.93456 0.00011 -0.00063 0.00010 -0.00053 1.93403 A31 1.96108 -0.00050 -0.00108 -0.00141 -0.00249 1.95859 A32 1.95971 -0.00012 -0.00124 0.00085 -0.00039 1.95932 A33 2.25002 -0.00118 0.00711 -0.01262 -0.00492 2.24510 A34 1.64401 0.00175 0.00219 -0.00129 0.00134 1.64534 A35 2.38655 -0.00043 -0.00869 0.01357 0.00562 2.39217 A36 1.64307 0.00173 0.00419 -0.00642 -0.00224 1.64084 A37 2.24464 -0.00094 0.00688 -0.01065 -0.00370 2.24094 A38 2.39545 -0.00079 -0.01126 0.01715 0.00596 2.40141 D1 0.04752 0.00072 -0.01388 0.01845 0.00458 0.05210 D2 -2.19184 0.00000 -0.01184 0.00431 -0.00736 -2.19920 D3 2.04663 -0.00068 -0.01356 -0.00012 -0.01355 2.03308 D4 2.27346 0.00147 -0.00705 0.01293 0.00572 2.27918 D5 0.03409 0.00075 -0.00502 -0.00121 -0.00621 0.02788 D6 -2.01062 0.00008 -0.00674 -0.00565 -0.01241 -2.02303 D7 -1.95849 0.00030 -0.01562 0.02065 0.00488 -1.95361 D8 2.08534 -0.00042 -0.01358 0.00651 -0.00706 2.07828 D9 0.04062 -0.00109 -0.01530 0.00207 -0.01325 0.02737 D10 -2.20683 0.00284 0.01762 0.22144 0.23923 -1.96761 D11 1.15948 -0.00266 -0.06763 0.03247 -0.03527 1.12421 D12 0.04966 0.00403 0.02745 0.20982 0.23756 0.28723 D13 -2.86721 -0.00147 -0.05781 0.02085 -0.03693 -2.90414 D14 2.33130 0.00346 0.01423 0.23259 0.24676 2.57806 D15 -0.58558 -0.00204 -0.07103 0.04363 -0.02773 -0.61331 D16 -3.11963 -0.00082 -0.02353 0.00106 -0.02143 -3.14107 D17 -0.04584 0.00107 0.01727 -0.00248 0.01479 -0.03105 D18 1.20355 -0.00069 -0.02386 0.00029 -0.02288 1.18067 D19 -2.00584 0.00120 0.01694 -0.00325 0.01334 -1.99250 D20 -1.02366 0.00078 -0.00386 -0.03373 -0.03692 -1.06058 D21 2.05014 0.00267 0.03694 -0.03728 -0.00070 2.04944 D22 -2.91610 0.00087 -0.02572 0.11992 0.09409 -2.82201 D23 0.26711 0.00176 -0.02944 0.19098 0.16168 0.42878 D24 1.08946 -0.00012 -0.03136 0.12529 0.09370 1.18315 D25 -2.01052 0.00078 -0.03508 0.19635 0.16128 -1.84924 D26 -1.15870 0.00059 -0.02196 0.12047 0.09847 -1.06023 D27 2.02451 0.00148 -0.02569 0.19152 0.16606 2.19057 D28 -0.04591 0.00110 0.01730 -0.00249 0.01483 -0.03109 D29 3.10065 0.00146 0.02708 -0.01560 0.01165 3.11229 D30 1.92410 -0.00051 0.02083 -0.01701 0.00381 1.92791 D31 -1.21253 -0.00015 0.03061 -0.03012 0.00063 -1.21190 D32 -2.16929 -0.00175 0.00233 0.01386 0.01613 -2.15316 D33 0.97727 -0.00139 0.01211 0.00075 0.01295 0.99022 D34 3.09775 0.00270 -0.03226 0.22329 0.19021 -2.99523 D35 0.17229 -0.00320 -0.11426 0.03997 -0.07347 0.09881 D36 3.05982 0.00053 -0.04134 0.06881 0.02795 3.08776 D37 -0.04141 0.00114 -0.04489 0.13690 0.09154 0.05012 D38 1.06413 -0.00008 0.00298 -0.00354 -0.00055 1.06358 D39 3.14010 0.00017 0.00269 -0.00075 0.00193 -3.14116 D40 -1.06224 0.00031 0.00142 0.00349 0.00491 -1.05733 D41 -0.96480 0.00026 0.00162 0.00115 0.00277 -0.96204 D42 1.16091 -0.00024 0.00234 -0.00458 -0.00223 1.15867 D43 -3.04662 0.00020 0.00200 -0.00069 0.00131 -3.04530 D44 0.04734 -0.00109 -0.01784 0.00209 -0.01546 0.03187 D45 -3.09997 -0.00151 -0.02849 0.01703 -0.01182 -3.11180 D46 3.11194 0.00101 0.02779 -0.00384 0.02531 3.13725 D47 -0.03537 0.00060 0.01714 0.01110 0.02896 -0.00642 Item Value Threshold Converged? Maximum Force 0.007250 0.000450 NO RMS Force 0.002002 0.000300 NO Maximum Displacement 0.560280 0.001800 NO RMS Displacement 0.128036 0.001200 NO Predicted change in Energy=-3.077876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380584 2.344112 0.000558 2 6 0 -0.817723 2.313579 0.060815 3 1 0 -2.773366 1.884266 -0.933720 4 1 0 -0.372889 1.884731 -0.866853 5 6 0 -3.147051 1.786900 1.175315 6 6 0 -0.121564 1.708334 1.248364 7 8 0 -3.838702 0.790729 1.177187 8 8 0 1.030523 1.883051 1.577779 9 8 0 -2.915677 2.533281 2.310362 10 8 0 -0.936429 0.793384 1.865963 11 6 0 -3.440419 2.000875 3.557525 12 1 0 -2.982009 1.028001 3.755143 13 1 0 -3.132075 2.758335 4.285847 14 1 0 -4.527904 1.911159 3.486183 15 6 0 -0.376015 0.067869 2.997174 16 1 0 0.551662 -0.425697 2.694815 17 1 0 -0.193823 0.769480 3.816441 18 1 0 -1.168828 -0.649783 3.234054 19 6 0 -2.232243 3.862362 -0.049232 20 1 0 -2.994200 4.602740 -0.104647 21 6 0 -0.892490 3.835099 0.044112 22 1 0 -0.093232 4.537182 0.092872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564320 0.000000 3 H 1.112930 2.235610 0.000000 4 H 2.234787 1.114610 2.401409 0.000000 5 C 1.509308 2.635388 2.144096 3.446156 0.000000 6 C 2.657894 1.503738 3.438677 2.137386 3.027388 7 O 2.433838 3.562538 2.605129 4.169749 1.212742 8 O 3.786272 2.429516 4.558202 2.818828 4.198017 9 O 2.378509 3.083852 3.311426 4.120811 1.378024 10 O 2.823132 2.362973 3.521731 2.996147 2.520102 11 C 3.727341 4.382157 4.542008 5.385011 2.409725 12 H 4.023775 4.470447 4.770970 5.376275 2.694193 13 H 4.370356 4.837864 5.304389 5.909873 3.258730 14 H 4.116797 5.065623 4.755489 6.017788 2.694867 15 C 4.263717 3.722972 4.949598 4.269860 3.735355 16 H 4.850663 4.039406 5.436728 4.344922 4.570005 17 H 4.671440 4.108311 5.519132 4.817582 4.090506 18 H 4.570257 4.355942 5.134811 4.886176 3.753557 19 C 1.526292 2.100407 2.233382 2.834912 2.577583 20 H 2.342860 3.163019 2.850654 3.852246 3.096872 21 C 2.106979 1.523448 2.880902 2.214447 3.249274 22 H 3.170182 2.338873 3.908321 2.834568 4.249887 6 7 8 9 10 6 C 0.000000 7 O 3.829384 0.000000 8 O 1.210928 5.006296 0.000000 9 O 3.100878 2.274324 4.065953 0.000000 10 O 1.372067 2.982886 2.267008 2.672480 0.000000 11 C 4.053714 2.699832 4.891073 1.454037 3.254132 12 H 3.863798 2.726917 4.644614 2.087500 2.794358 13 H 4.403633 3.746273 5.042517 2.000004 3.812837 14 H 4.946191 2.657410 5.876982 2.090183 4.095513 15 C 2.411267 3.978075 2.699615 3.605530 1.456047 16 H 2.664497 4.801894 2.609099 4.574472 2.094653 17 H 2.735268 4.500140 2.784003 3.575997 2.087199 18 H 3.255832 3.665243 3.741075 3.746543 2.002102 19 C 3.283071 3.676921 4.148552 2.793068 3.842620 20 H 4.296540 4.109466 5.140590 3.181367 4.756986 21 C 2.562748 4.385455 3.140160 3.305133 3.545857 22 H 3.055871 5.407421 3.242251 4.110849 4.227394 11 12 13 14 15 11 C 0.000000 12 H 1.093470 0.000000 13 H 1.095114 1.816101 0.000000 14 H 1.093510 1.800583 1.818106 0.000000 15 C 3.666207 2.878814 4.061422 4.568920 0.000000 16 H 4.750709 3.965396 5.122437 5.647049 1.093442 17 H 3.481918 2.800816 3.578995 4.494080 1.093916 18 H 3.505816 2.524701 4.071348 4.231476 1.095303 19 C 4.234799 4.803022 4.563056 4.645042 5.208104 20 H 4.514456 5.260882 4.764166 4.742459 6.086151 21 C 4.711728 5.100748 4.916042 5.363360 4.814493 22 H 5.444293 5.837089 5.475390 6.170646 5.337574 16 17 18 19 20 16 H 0.000000 17 H 1.800623 0.000000 18 H 1.816888 1.817723 0.000000 19 C 5.802359 5.353924 5.680693 0.000000 20 H 6.759830 6.157185 6.485977 1.063865 0.000000 21 C 5.221703 4.910868 5.510559 1.343277 2.242451 22 H 5.640582 5.298176 6.158615 2.247430 2.908423 21 22 21 C 0.000000 22 H 1.064947 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 0.145237 1.475791 0.717908 2 6 0 -1.300468 0.930914 0.472666 3 1 0 0.253128 1.941296 1.723034 4 1 0 -1.980478 1.153103 1.327402 5 6 0 1.305322 0.537456 0.490448 6 6 0 -1.505751 -0.499987 0.058407 7 8 0 2.053658 0.098376 1.337764 8 8 0 -2.497401 -0.969341 -0.454117 9 8 0 1.386775 0.170738 -0.835385 10 8 0 -0.447735 -1.272819 0.465717 11 6 0 2.341040 -0.876099 -1.163615 12 1 0 2.070674 -1.790701 -0.628749 13 1 0 2.215725 -0.978640 -2.246692 14 1 0 3.348260 -0.549245 -0.890782 15 6 0 -0.532131 -2.701535 0.197908 16 1 0 -1.454434 -3.102605 0.626993 17 1 0 -0.503608 -2.864372 -0.883444 18 1 0 0.360953 -3.089335 0.699604 19 6 0 -0.159597 2.457499 -0.410318 20 1 0 0.465445 3.215725 -0.818025 21 6 0 -1.385142 1.960919 -0.646625 22 1 0 -2.189096 2.139387 -1.321843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1288196 1.0259332 0.6770625 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 440.0871515483 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995660 -0.004952 -0.004129 -0.092844 Ang= -10.68 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) = -0.202509286699 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9949 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 -0.010217272 0.001775837 -0.001785488 2 6 0.005037965 -0.003410319 0.002583758 3 1 -0.001452101 0.000144074 0.000579776 4 1 0.001095797 -0.001015475 0.000709915 5 6 0.003182234 -0.012008872 0.002889201 6 6 0.009658666 -0.001713883 -0.003904845 7 8 0.001365138 0.009776839 0.000351406 8 8 -0.006546677 0.000078764 0.001411122 9 8 -0.002100675 -0.000068375 -0.002848541 10 8 0.001888307 -0.000890406 0.001837597 11 6 -0.001265546 0.000862837 -0.001288976 12 1 0.000180000 -0.000307329 -0.000020182 13 1 -0.000220887 -0.000026422 -0.000212751 14 1 -0.000592526 -0.000029604 0.000454394 15 6 -0.000430631 0.001244582 -0.000342995 16 1 0.000519890 -0.000498729 -0.000166115 17 1 0.000100059 0.000058287 0.000124227 18 1 0.000052892 -0.000293616 -0.000414928 19 6 0.000634746 0.002493331 0.001980884 20 1 -0.000082543 0.000072042 -0.000597663 21 6 -0.000817866 0.003639996 -0.000985325 22 1 0.000011030 0.000116443 -0.000354471 ------------------------------------------------------------------- Cartesian Forces: Max 0.012008872 RMS 0.003089327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010848108 RMS 0.002188326 Search for a local minimum. Step number 9 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.02D-03 DEPred=-3.08D-03 R= 3.32D-01 Trust test= 3.32D-01 RLast= 5.87D-01 DXMaxT set to 2.12D-01 ITU= 0 0 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00231 0.00234 0.00245 0.00335 Eigenvalues --- 0.00875 0.01047 0.01295 0.01295 0.02143 Eigenvalues --- 0.03181 0.03584 0.04010 0.04721 0.06336 Eigenvalues --- 0.06799 0.07733 0.08426 0.10392 0.10425 Eigenvalues --- 0.10602 0.11038 0.11039 0.14501 0.15963 Eigenvalues --- 0.15980 0.15999 0.16000 0.16005 0.16008 Eigenvalues --- 0.16093 0.19999 0.21997 0.23696 0.24576 Eigenvalues --- 0.24990 0.25032 0.25095 0.25597 0.25790 Eigenvalues --- 0.28518 0.28551 0.30960 0.32598 0.32671 Eigenvalues --- 0.35620 0.36964 0.37183 0.37223 0.37229 Eigenvalues --- 0.37230 0.37230 0.37232 0.37698 0.40806 Eigenvalues --- 0.41257 0.54186 0.71894 0.79398 0.81543 RFO step: Lambda=-3.08354369D-03 EMin= 2.04655107D-03 Quartic linear search produced a step of -0.36500. Iteration 1 RMS(Cart)= 0.15781515 RMS(Int)= 0.00604557 Iteration 2 RMS(Cart)= 0.01061024 RMS(Int)= 0.00062292 Iteration 3 RMS(Cart)= 0.00005583 RMS(Int)= 0.00062229 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95614 0.01085 0.00440 0.03524 0.03939 2.99553 R2 2.10313 -0.00003 -0.00030 0.00202 0.00172 2.10485 R3 2.85218 -0.00014 -0.00321 0.00874 0.00553 2.85771 R4 2.88427 0.00210 -0.00176 0.01209 0.01034 2.89462 R5 2.10631 0.00024 -0.00056 0.00255 0.00199 2.10830 R6 2.84165 0.00209 -0.00402 0.01698 0.01295 2.85461 R7 2.87890 0.00425 -0.00194 0.01978 0.01787 2.89677 R8 2.29175 -0.00881 -0.00163 -0.00921 -0.01084 2.28091 R9 2.60409 -0.00366 -0.00555 -0.00144 -0.00699 2.59710 R10 2.28832 -0.00583 -0.00007 -0.00976 -0.00983 2.27849 R11 2.59283 -0.00054 -0.00063 -0.00014 -0.00077 2.59206 R12 2.74773 -0.00041 0.00034 0.00144 0.00178 2.74951 R13 2.75153 -0.00078 0.00087 -0.00148 -0.00062 2.75091 R14 2.06636 0.00035 0.00206 -0.00036 0.00169 2.06805 R15 2.06947 -0.00022 0.00079 0.00000 0.00079 2.07025 R16 2.06643 0.00056 0.00112 0.00143 0.00255 2.06899 R17 2.06630 0.00071 0.00137 0.00101 0.00238 2.06869 R18 2.06720 0.00015 0.00176 -0.00047 0.00130 2.06850 R19 2.06982 0.00006 0.00072 0.00060 0.00132 2.07114 R20 2.01041 0.00014 0.00039 -0.00028 0.00011 2.01053 R21 2.53843 -0.00023 0.00311 -0.02215 -0.01879 2.51964 R22 2.01246 0.00007 0.00050 -0.00055 -0.00005 2.01241 A1 1.95721 0.00009 -0.00055 0.00411 0.00367 1.96088 A2 2.06027 0.00316 0.00505 0.02755 0.03282 2.09309 A3 1.49429 -0.00086 0.00014 -0.00602 -0.00634 1.48796 A4 1.89825 -0.00167 -0.00311 -0.01174 -0.01531 1.88294 A5 2.00195 0.00073 0.00010 0.00503 0.00486 2.00681 A6 2.02861 -0.00100 -0.00066 -0.01534 -0.01541 2.01320 A7 1.95430 0.00029 0.00343 -0.00366 -0.00007 1.95423 A8 2.09531 0.00486 0.00113 0.04042 0.04171 2.13702 A9 1.50179 -0.00283 -0.00087 -0.01141 -0.01301 1.48878 A10 1.89405 -0.00325 -0.00601 -0.01624 -0.02262 1.87144 A11 1.97657 0.00083 0.00610 -0.01506 -0.00867 1.96790 A12 2.01902 0.00061 -0.00168 0.00682 0.00512 2.02414 A13 2.20692 0.00157 -0.00455 0.00702 0.00535 2.21227 A14 1.93465 0.00052 -0.00243 0.00146 0.00193 1.93657 A15 2.14051 -0.00182 -0.00095 -0.00889 -0.00693 2.13359 A16 2.21082 0.00062 -0.00533 0.01227 0.00535 2.21618 A17 1.92723 0.00315 0.00257 0.01246 0.01344 1.94066 A18 2.13981 -0.00367 0.00442 -0.01630 -0.01347 2.12634 A19 2.03485 -0.00171 -0.00149 -0.00026 -0.00176 2.03309 A20 2.04136 -0.00096 -0.00295 0.00010 -0.00284 2.03852 A21 1.90656 -0.00019 0.00182 -0.00077 0.00104 1.90761 A22 1.78807 -0.00021 -0.00292 0.00276 -0.00016 1.78791 A23 1.91026 0.00076 0.00081 0.00152 0.00233 1.91259 A24 1.95752 0.00010 -0.00016 -0.00015 -0.00030 1.95722 A25 1.93447 -0.00008 0.00026 -0.00100 -0.00073 1.93374 A26 1.96075 -0.00035 0.00008 -0.00201 -0.00193 1.95882 A27 1.91413 0.00006 0.00118 -0.00220 -0.00102 1.91311 A28 1.90326 0.00026 0.00133 -0.00091 0.00042 1.90367 A29 1.78841 -0.00036 -0.00395 0.00324 -0.00071 1.78770 A30 1.93403 0.00002 0.00019 0.00020 0.00040 1.93443 A31 1.95859 -0.00030 0.00091 -0.00246 -0.00155 1.95704 A32 1.95932 0.00031 0.00014 0.00220 0.00235 1.96166 A33 2.24510 -0.00081 0.00180 -0.00680 -0.00542 2.23969 A34 1.64534 0.00157 -0.00049 0.01055 0.00887 1.65421 A35 2.39217 -0.00071 -0.00205 -0.00101 -0.00345 2.38872 A36 1.64084 0.00214 0.00082 0.01064 0.01069 1.65153 A37 2.24094 -0.00097 0.00135 -0.00623 -0.00489 2.23604 A38 2.40141 -0.00117 -0.00217 -0.00434 -0.00649 2.39492 D1 0.05210 0.00025 -0.00167 -0.03177 -0.03344 0.01866 D2 -2.19920 0.00008 0.00269 -0.04309 -0.04068 -2.23988 D3 2.03308 0.00002 0.00495 -0.05312 -0.04812 1.98496 D4 2.27918 0.00082 -0.00209 -0.01942 -0.02126 2.25793 D5 0.02788 0.00065 0.00227 -0.03074 -0.02849 -0.00061 D6 -2.02303 0.00059 0.00453 -0.04077 -0.03593 -2.05896 D7 -1.95361 -0.00020 -0.00178 -0.03517 -0.03647 -1.99007 D8 2.07828 -0.00037 0.00258 -0.04649 -0.04370 2.03457 D9 0.02737 -0.00043 0.00484 -0.05652 -0.05114 -0.02377 D10 -1.96761 -0.00278 -0.08732 0.02178 -0.06598 -2.03358 D11 1.12421 0.00297 0.01287 0.01229 0.02511 1.14932 D12 0.28723 -0.00150 -0.08671 0.04039 -0.04665 0.24057 D13 -2.90414 0.00424 0.01348 0.03090 0.04443 -2.85971 D14 2.57806 -0.00293 -0.09007 0.02279 -0.06708 2.51098 D15 -0.61331 0.00282 0.01012 0.01330 0.02401 -0.58930 D16 -3.14107 -0.00089 0.00782 -0.01233 -0.00474 3.13738 D17 -0.03105 0.00044 -0.00540 0.06365 0.05839 0.02734 D18 1.18067 -0.00066 0.00835 -0.01461 -0.00634 1.17434 D19 -1.99250 0.00067 -0.00487 0.06137 0.05679 -1.93571 D20 -1.06058 0.00206 0.01348 0.01279 0.02609 -1.03449 D21 2.04944 0.00339 0.00026 0.08878 0.08922 2.13865 D22 -2.82201 0.00214 -0.03434 0.17877 0.14477 -2.67725 D23 0.42878 0.00135 -0.05901 0.09378 0.03468 0.46346 D24 1.18315 0.00057 -0.03420 0.16342 0.12960 1.31275 D25 -1.84924 -0.00021 -0.05887 0.07842 0.01951 -1.82973 D26 -1.06023 0.00180 -0.03594 0.19289 0.15687 -0.90336 D27 2.19057 0.00101 -0.06061 0.10790 0.04678 2.23735 D28 -0.03109 0.00046 -0.00541 0.06379 0.05839 0.02731 D29 3.11229 0.00135 -0.00425 0.02655 0.02203 3.13432 D30 1.92791 -0.00037 -0.00139 0.05329 0.05197 1.97988 D31 -1.21190 0.00051 -0.00023 0.01606 0.01560 -1.19629 D32 -2.15316 -0.00368 -0.00589 0.02259 0.01687 -2.13630 D33 0.99022 -0.00280 -0.00473 -0.01465 -0.01950 0.97071 D34 -2.99523 -0.00493 -0.06943 -0.09311 -0.16203 3.12592 D35 0.09881 0.00067 0.02682 -0.10166 -0.07535 0.02346 D36 3.08776 0.00024 -0.01020 0.05587 0.04499 3.13276 D37 0.05012 -0.00080 -0.03341 -0.02705 -0.05979 -0.00967 D38 1.06358 0.00012 0.00020 0.00421 0.00441 1.06799 D39 -3.14116 0.00003 -0.00070 0.00514 0.00444 -3.13672 D40 -1.05733 -0.00014 -0.00179 0.00497 0.00318 -1.05415 D41 -0.96204 -0.00008 -0.00101 0.00806 0.00705 -0.95499 D42 1.15867 0.00014 0.00082 0.00636 0.00717 1.16584 D43 -3.04530 0.00043 -0.00048 0.01016 0.00968 -3.03562 D44 0.03187 -0.00038 0.00564 -0.06516 -0.06014 -0.02826 D45 -3.11180 -0.00141 0.00431 -0.02189 -0.01800 -3.12980 D46 3.13725 0.00115 -0.00924 0.02183 0.01228 -3.13366 D47 -0.00642 0.00012 -0.01057 0.06510 0.05441 0.04799 Item Value Threshold Converged? Maximum Force 0.010848 0.000450 NO RMS Force 0.002188 0.000300 NO Maximum Displacement 0.763477 0.001800 NO RMS Displacement 0.159250 0.001200 NO Predicted change in Energy=-2.386541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.398430 2.338548 0.043538 2 6 0 -0.814983 2.265659 0.055176 3 1 0 -2.834445 1.927802 -0.895512 4 1 0 -0.410174 1.831964 -0.889676 5 6 0 -3.187951 1.779127 1.205672 6 6 0 -0.040423 1.651198 1.197274 7 8 0 -3.965469 0.856485 1.173137 8 8 0 1.086377 1.916058 1.534834 9 8 0 -2.953132 2.500089 2.351900 10 8 0 -0.788919 0.706948 1.852708 11 6 0 -3.670985 2.075464 3.544101 12 1 0 -3.386024 1.048139 3.791161 13 1 0 -3.324098 2.792408 4.296328 14 1 0 -4.749243 2.148254 3.368646 15 6 0 -0.153600 0.026974 2.972139 16 1 0 0.790946 -0.418220 2.643490 17 1 0 0.015366 0.747235 3.778878 18 1 0 -0.897112 -0.732598 3.239452 19 6 0 -2.201708 3.857583 0.055091 20 1 0 -2.944666 4.619117 0.050928 21 6 0 -0.869998 3.797344 0.028567 22 1 0 -0.056368 4.484411 0.028225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585166 0.000000 3 H 1.113838 2.257472 0.000000 4 H 2.254036 1.115664 2.426172 0.000000 5 C 1.512233 2.681666 2.135894 3.479845 0.000000 6 C 2.713624 1.510594 3.501831 2.127146 3.150138 7 O 2.434772 3.627833 2.589642 4.224557 1.207005 8 O 3.813967 2.434498 4.612978 2.850436 4.289170 9 O 2.379564 3.146678 3.299588 4.173828 1.374324 10 O 2.919887 2.379366 3.636946 2.988273 2.706211 11 C 3.733973 4.512818 4.520151 5.509134 2.406115 12 H 4.084749 4.695763 4.800308 5.601812 2.694129 13 H 4.375965 4.955855 5.286067 6.025615 3.255370 14 H 4.076625 5.145024 4.679540 6.087763 2.693018 15 C 4.354233 3.736016 5.075314 4.270531 3.923995 16 H 4.952943 4.059752 5.583173 4.357669 4.767314 17 H 4.723500 4.106221 5.600454 4.811769 4.236441 18 H 4.679718 4.374460 5.284781 4.885057 3.961435 19 C 1.531764 2.111215 2.242333 2.864491 2.572254 20 H 2.345085 3.174009 2.855007 3.882860 3.075413 21 C 2.112916 1.532904 2.864988 2.217504 3.291152 22 H 3.176510 2.345013 3.886805 2.828992 4.302529 6 7 8 9 10 6 C 0.000000 7 O 4.004765 0.000000 8 O 1.205726 5.174425 0.000000 9 O 3.246175 2.261802 4.162491 0.000000 10 O 1.371659 3.251869 2.253825 2.854535 0.000000 11 C 4.343798 2.682183 5.166727 1.454979 3.611088 12 H 4.276094 2.688223 5.083962 2.089744 3.258676 13 H 4.657147 3.730078 5.276943 2.000966 4.092378 14 H 5.209118 2.665189 6.121376 2.093698 4.478794 15 C 2.408539 4.295911 2.678065 3.786605 1.455720 16 H 2.658046 5.139095 2.601010 4.756015 2.094591 17 H 2.735863 4.759083 2.747536 3.731052 2.087733 18 H 3.253750 4.026122 3.722275 3.932586 2.001763 19 C 3.293003 3.656156 4.095200 2.771779 3.892802 20 H 4.307816 4.056944 5.075215 3.128070 4.816505 21 C 2.580700 4.420479 3.104107 3.379378 3.589515 22 H 3.064967 5.454699 3.189384 4.210492 4.258473 11 12 13 14 15 11 C 0.000000 12 H 1.094367 0.000000 13 H 1.095530 1.817004 0.000000 14 H 1.094862 1.801982 1.818397 0.000000 15 C 4.110408 3.487426 4.410574 5.077104 0.000000 16 H 5.190221 4.573230 5.474815 6.148686 1.094703 17 H 3.925366 3.414695 3.950001 4.983236 1.094602 18 H 3.958838 3.109677 4.408278 4.811955 1.096000 19 C 4.184246 4.822220 4.514693 4.515682 5.232350 20 H 4.381777 5.189993 4.637268 4.513193 6.116478 21 C 4.813459 5.295813 5.024569 5.378119 4.836687 22 H 5.588369 6.087221 5.635392 6.216037 5.342736 16 17 18 19 20 16 H 0.000000 17 H 1.802475 0.000000 18 H 1.817566 1.820303 0.000000 19 C 5.825657 5.334442 5.736888 0.000000 20 H 6.786084 6.136031 6.557440 1.063925 0.000000 21 C 5.231400 4.914456 5.552557 1.333335 2.231604 22 H 5.620795 5.295189 6.183527 2.235200 2.891527 21 22 21 C 0.000000 22 H 1.064920 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 0.566247 1.341134 0.719619 2 6 0 -0.999169 1.234921 0.493913 3 1 0 0.822435 1.785807 1.708188 4 1 0 -1.574161 1.642597 1.358719 5 6 0 1.441982 0.125144 0.516382 6 6 0 -1.672180 -0.051147 0.075608 7 8 0 2.102945 -0.437248 1.355254 8 8 0 -2.706699 -0.163546 -0.533420 9 8 0 1.445928 -0.262983 -0.801991 10 8 0 -0.947968 -1.143849 0.479300 11 6 0 2.269844 -1.414459 -1.136996 12 1 0 1.911574 -2.288544 -0.584495 13 1 0 2.109076 -1.513732 -2.216108 14 1 0 3.315405 -1.201366 -0.891810 15 6 0 -1.494093 -2.451996 0.148209 16 1 0 -2.517423 -2.530083 0.529093 17 1 0 -1.471853 -2.584354 -0.938134 18 1 0 -0.807870 -3.131971 0.665844 19 6 0 0.539011 2.332197 -0.448009 20 1 0 1.352633 2.862666 -0.882243 21 6 0 -0.782390 2.270761 -0.615067 22 1 0 -1.508980 2.700659 -1.264151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1482565 0.9305212 0.6412852 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 435.2550751768 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989550 -0.004615 0.009838 0.143778 Ang= -16.58 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) = -0.203506464395 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9949 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 0.001308752 0.001402490 0.006442944 2 6 -0.000358374 -0.002493783 -0.002487067 3 1 0.000906948 0.000980768 0.000838779 4 1 -0.001132106 -0.000678645 0.000496964 5 6 0.005421889 -0.000865332 -0.000941035 6 6 -0.007790813 0.007455688 0.000568224 7 8 -0.001459627 -0.000571393 -0.000306231 8 8 0.004065130 -0.000003211 -0.000867031 9 8 -0.001359874 0.001660459 -0.000193260 10 8 -0.000871905 -0.002915355 -0.002036093 11 6 0.000385461 -0.000173257 -0.000730001 12 1 -0.000047777 -0.000032979 0.000142289 13 1 -0.000148435 -0.000203126 -0.000378636 14 1 0.000339612 0.000029296 0.000113214 15 6 -0.000004263 0.000394785 -0.000680914 16 1 0.000054785 -0.000212958 0.000321165 17 1 -0.000176214 -0.000165970 -0.000134457 18 1 0.000190613 0.000444135 -0.000219043 19 6 -0.010079770 -0.001357081 -0.005738105 20 1 -0.000741201 0.000128204 0.000664950 21 6 0.010685917 -0.002705207 0.005669623 22 1 0.000811252 -0.000117527 -0.000546278 ------------------------------------------------------------------- Cartesian Forces: Max 0.010685917 RMS 0.002865457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008939532 RMS 0.001617152 Search for a local minimum. Step number 10 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -9.97D-04 DEPred=-2.39D-03 R= 4.18D-01 Trust test= 4.18D-01 RLast= 4.11D-01 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00231 0.00237 0.00251 0.00337 Eigenvalues --- 0.00876 0.01292 0.01295 0.01475 0.02145 Eigenvalues --- 0.03095 0.03193 0.03547 0.04652 0.06264 Eigenvalues --- 0.06987 0.07523 0.08444 0.10411 0.10443 Eigenvalues --- 0.10874 0.11034 0.11065 0.14629 0.15955 Eigenvalues --- 0.15983 0.15989 0.16001 0.16004 0.16009 Eigenvalues --- 0.16088 0.20231 0.22922 0.23773 0.24940 Eigenvalues --- 0.25007 0.25042 0.25614 0.25738 0.25923 Eigenvalues --- 0.28441 0.29062 0.32298 0.32603 0.33466 Eigenvalues --- 0.35587 0.36913 0.37187 0.37222 0.37228 Eigenvalues --- 0.37230 0.37231 0.37233 0.37746 0.40777 Eigenvalues --- 0.41273 0.54197 0.70482 0.81123 0.81470 RFO step: Lambda=-2.01112255D-03 EMin= 2.14016551D-03 Quartic linear search produced a step of -0.34766. Iteration 1 RMS(Cart)= 0.14283941 RMS(Int)= 0.00672805 Iteration 2 RMS(Cart)= 0.01295835 RMS(Int)= 0.00052909 Iteration 3 RMS(Cart)= 0.00007823 RMS(Int)= 0.00052850 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00052850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99553 -0.00351 -0.01370 0.01301 -0.00127 2.99426 R2 2.10485 -0.00142 -0.00060 -0.00146 -0.00205 2.10280 R3 2.85771 -0.00334 -0.00192 -0.00852 -0.01044 2.84726 R4 2.89462 -0.00172 -0.00360 0.00249 -0.00122 2.89339 R5 2.10830 -0.00057 -0.00069 0.00074 0.00004 2.10834 R6 2.85461 -0.00666 -0.00450 -0.01333 -0.01784 2.83677 R7 2.89677 -0.00269 -0.00621 0.00579 -0.00023 2.89653 R8 2.28091 0.00139 0.00377 -0.00853 -0.00477 2.27614 R9 2.59710 -0.00034 0.00243 -0.01022 -0.00779 2.58931 R10 2.27849 0.00356 0.00342 -0.00555 -0.00213 2.27636 R11 2.59206 0.00082 0.00027 0.00192 0.00219 2.59425 R12 2.74951 -0.00085 -0.00062 0.00087 0.00025 2.74976 R13 2.75091 -0.00074 0.00021 -0.00093 -0.00071 2.75020 R14 2.06805 0.00005 -0.00059 0.00246 0.00188 2.06993 R15 2.07025 -0.00044 -0.00027 0.00087 0.00060 2.07085 R16 2.06899 -0.00035 -0.00089 0.00219 0.00130 2.07029 R17 2.06869 0.00004 -0.00083 0.00284 0.00201 2.07070 R18 2.06850 -0.00024 -0.00045 0.00154 0.00109 2.06959 R19 2.07114 -0.00049 -0.00046 0.00126 0.00080 2.07194 R20 2.01053 0.00061 -0.00004 0.00093 0.00089 2.01142 R21 2.51964 0.00894 0.00653 -0.00088 0.00626 2.52590 R22 2.01241 0.00054 0.00002 0.00079 0.00081 2.01322 A1 1.96088 -0.00112 -0.00127 0.00288 0.00181 1.96269 A2 2.09309 -0.00090 -0.01141 -0.00190 -0.01270 2.08039 A3 1.48796 0.00172 0.00220 0.00065 0.00141 1.48936 A4 1.88294 0.00106 0.00532 -0.00523 -0.00026 1.88268 A5 2.00681 -0.00104 -0.00169 -0.00379 -0.00513 2.00169 A6 2.01320 0.00012 0.00536 0.00877 0.01478 2.02798 A7 1.95423 0.00023 0.00003 0.00583 0.00621 1.96044 A8 2.13702 -0.00257 -0.01450 -0.00225 -0.01649 2.12054 A9 1.48878 0.00251 0.00452 -0.00352 -0.00035 1.48843 A10 1.87144 0.00127 0.00786 -0.00229 0.00534 1.87678 A11 1.96790 0.00018 0.00301 0.01318 0.01642 1.98431 A12 2.02414 -0.00156 -0.00178 -0.00920 -0.01038 2.01375 A13 2.21227 0.00019 -0.00186 0.00769 0.00591 2.21818 A14 1.93657 -0.00064 -0.00067 -0.00977 -0.01036 1.92622 A15 2.13359 0.00040 0.00241 -0.00086 0.00163 2.13521 A16 2.21618 0.00026 -0.00186 0.01007 0.00667 2.22284 A17 1.94066 -0.00254 -0.00467 -0.01475 -0.02095 1.91971 A18 2.12634 0.00228 0.00468 0.00474 0.00790 2.13424 A19 2.03309 -0.00094 0.00061 -0.00366 -0.00305 2.03004 A20 2.03852 -0.00015 0.00099 -0.00364 -0.00265 2.03587 A21 1.90761 0.00028 -0.00036 0.00187 0.00151 1.90911 A22 1.78791 -0.00021 0.00006 -0.00483 -0.00478 1.78313 A23 1.91259 0.00003 -0.00081 0.00235 0.00154 1.91414 A24 1.95722 0.00000 0.00011 0.00091 0.00102 1.95823 A25 1.93374 -0.00002 0.00025 0.00036 0.00061 1.93435 A26 1.95882 -0.00007 0.00067 -0.00083 -0.00016 1.95867 A27 1.91311 0.00074 0.00035 0.00252 0.00287 1.91598 A28 1.90367 -0.00010 -0.00015 0.00024 0.00009 1.90377 A29 1.78770 -0.00046 0.00025 -0.00673 -0.00648 1.78122 A30 1.93443 -0.00003 -0.00014 0.00138 0.00124 1.93568 A31 1.95704 -0.00007 0.00054 -0.00018 0.00036 1.95740 A32 1.96166 -0.00007 -0.00082 0.00227 0.00145 1.96312 A33 2.23969 0.00056 0.00188 -0.00507 -0.00362 2.23607 A34 1.65421 -0.00199 -0.00308 0.00213 -0.00284 1.65137 A35 2.38872 0.00149 0.00120 0.00502 0.00570 2.39442 A36 1.65153 -0.00215 -0.00372 0.00448 -0.00152 1.65000 A37 2.23604 0.00048 0.00170 -0.00574 -0.00522 2.23083 A38 2.39492 0.00170 0.00226 0.00449 0.00544 2.40037 D1 0.01866 -0.00035 0.01163 0.04592 0.05750 0.07615 D2 -2.23988 0.00006 0.01414 0.04516 0.05914 -2.18074 D3 1.98496 0.00087 0.01673 0.05921 0.07566 2.06062 D4 2.25793 -0.00082 0.00739 0.03919 0.04673 2.30466 D5 -0.00061 -0.00041 0.00991 0.03842 0.04837 0.04776 D6 -2.05896 0.00040 0.01249 0.05248 0.06490 -1.99406 D7 -1.99007 0.00018 0.01268 0.04948 0.06230 -1.92778 D8 2.03457 0.00059 0.01519 0.04871 0.06394 2.09852 D9 -0.02377 0.00140 0.01778 0.06277 0.08046 0.05669 D10 -2.03358 0.00089 0.02294 -0.01613 0.00625 -2.02733 D11 1.14932 0.00207 -0.00873 0.06406 0.05476 1.20408 D12 0.24057 -0.00050 0.01622 -0.01902 -0.00276 0.23781 D13 -2.85971 0.00069 -0.01545 0.06117 0.04574 -2.81397 D14 2.51098 -0.00089 0.02332 -0.02170 0.00217 2.51315 D15 -0.58930 0.00030 -0.00835 0.05849 0.05067 -0.53863 D16 3.13738 -0.00015 0.00165 -0.01422 -0.01304 3.12434 D17 0.02734 -0.00173 -0.02030 -0.07211 -0.09235 -0.06501 D18 1.17434 0.00039 0.00220 -0.01732 -0.01518 1.15916 D19 -1.93571 -0.00119 -0.01974 -0.07522 -0.09448 -2.03019 D20 -1.03449 -0.00028 -0.00907 -0.01438 -0.02382 -1.05830 D21 2.13865 -0.00186 -0.03102 -0.07227 -0.10312 2.03553 D22 -2.67725 -0.00117 -0.05033 0.08131 0.03144 -2.64580 D23 0.46346 0.00163 -0.01206 0.16410 0.15255 0.61601 D24 1.31275 -0.00045 -0.04506 0.07712 0.03200 1.34475 D25 -1.82973 0.00236 -0.00678 0.15992 0.15310 -1.67662 D26 -0.90336 -0.00059 -0.05454 0.06828 0.01329 -0.89007 D27 2.23735 0.00222 -0.01626 0.15108 0.13440 2.37175 D28 0.02731 -0.00173 -0.02030 -0.07206 -0.09225 -0.06494 D29 3.13432 -0.00085 -0.00766 0.00879 0.00073 3.13505 D30 1.97988 -0.00041 -0.01807 -0.06614 -0.08422 1.89566 D31 -1.19629 0.00047 -0.00542 0.01471 0.00876 -1.18754 D32 -2.13630 0.00022 -0.00586 -0.06552 -0.07116 -2.20745 D33 0.97071 0.00109 0.00678 0.01533 0.02182 0.99253 D34 3.12592 -0.00012 0.05633 -0.08651 -0.03021 3.09571 D35 0.02346 0.00101 0.02620 -0.01079 0.01544 0.03890 D36 3.13276 -0.00119 -0.01564 -0.03258 -0.04800 3.08476 D37 -0.00967 0.00145 0.02079 0.04528 0.06583 0.05616 D38 1.06799 0.00008 -0.00153 0.00479 0.00326 1.07125 D39 -3.13672 0.00009 -0.00154 0.00414 0.00260 -3.13412 D40 -1.05415 -0.00009 -0.00111 0.00168 0.00058 -1.05358 D41 -0.95499 -0.00012 -0.00245 0.00348 0.00103 -0.95396 D42 1.16584 0.00024 -0.00249 0.00691 0.00441 1.17026 D43 -3.03562 -0.00013 -0.00337 0.00613 0.00277 -3.03285 D44 -0.02826 0.00180 0.02091 0.07448 0.09546 0.06720 D45 -3.12980 0.00084 0.00626 -0.01882 -0.01294 3.14045 D46 -3.13366 0.00002 -0.00427 0.00838 0.00396 -3.12969 D47 0.04799 -0.00093 -0.01892 -0.08491 -0.10443 -0.05644 Item Value Threshold Converged? Maximum Force 0.008940 0.000450 NO RMS Force 0.001617 0.000300 NO Maximum Displacement 0.489357 0.001800 NO RMS Displacement 0.145918 0.001200 NO Predicted change in Energy=-1.503321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388549 2.297771 0.080881 2 6 0 -0.804471 2.279475 0.112244 3 1 0 -2.801122 1.816209 -0.833503 4 1 0 -0.366919 1.856965 -0.823058 5 6 0 -3.153331 1.769599 1.266760 6 6 0 -0.049654 1.692965 1.269709 7 8 0 -3.889106 0.816265 1.290612 8 8 0 1.046491 2.004059 1.660535 9 8 0 -2.995557 2.600840 2.344536 10 8 0 -0.724853 0.606592 1.768241 11 6 0 -3.730499 2.242789 3.548285 12 1 0 -3.397682 1.259753 3.898549 13 1 0 -3.448201 3.045672 4.238623 14 1 0 -4.805325 2.237445 3.336277 15 6 0 -0.081817 -0.120152 2.852848 16 1 0 0.926820 -0.422593 2.549709 17 1 0 -0.047620 0.519259 3.741332 18 1 0 -0.750325 -0.979772 2.980495 19 6 0 -2.244649 3.819561 -0.007246 20 1 0 -3.016053 4.549341 -0.080043 21 6 0 -0.912821 3.808406 0.105593 22 1 0 -0.119795 4.519541 0.124679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584494 0.000000 3 H 1.112752 2.257358 0.000000 4 H 2.257965 1.115687 2.434567 0.000000 5 C 1.506707 2.666463 2.130100 3.484116 0.000000 6 C 2.692495 1.501155 3.465438 2.123023 3.104624 7 O 2.431045 3.611718 2.587559 4.237507 1.204483 8 O 3.792239 2.428811 4.589078 2.861398 4.224753 9 O 2.363142 3.144401 3.279234 4.182911 1.370202 10 O 2.911212 2.355250 3.541629 2.899376 2.738900 11 C 3.718433 4.513243 4.499531 5.529121 2.400497 12 H 4.082943 4.701137 4.801858 5.642319 2.691833 13 H 4.355345 4.960178 5.258968 6.043835 3.247657 14 H 4.054879 5.138383 4.645571 6.094610 2.689026 15 C 4.341794 3.713671 4.973259 4.183607 3.939675 16 H 4.948451 4.029861 5.509620 4.271499 4.806173 17 H 4.694886 4.103835 5.494812 4.767082 4.163207 18 H 4.672669 4.341945 5.154596 4.760367 4.033655 19 C 1.531117 2.111932 2.237360 2.836054 2.578981 20 H 2.342910 3.174959 2.843222 3.849529 3.091875 21 C 2.111967 1.532780 2.901109 2.229019 3.244215 22 H 3.175756 2.342399 3.926274 2.837003 4.250750 6 7 8 9 10 6 C 0.000000 7 O 3.938329 0.000000 8 O 1.204600 5.089973 0.000000 9 O 3.264634 2.256966 4.142724 0.000000 10 O 1.372820 3.206960 2.258800 3.076562 0.000000 11 C 4.363810 2.675297 5.142006 1.455113 3.857409 12 H 4.278758 2.690635 5.031240 2.091692 3.479777 13 H 4.711092 3.722287 5.285239 1.997580 4.412314 14 H 5.213786 2.654044 6.091497 2.095439 4.665690 15 C 2.407231 4.220535 2.684579 4.018963 1.455344 16 H 2.658475 5.129644 2.587199 4.956641 2.097126 17 H 2.736149 4.566318 2.780545 3.869671 2.087908 18 H 3.249808 3.991667 3.724795 4.273909 1.996688 19 C 3.312254 3.661757 4.112073 2.753184 3.973072 20 H 4.333617 4.071459 5.100230 3.110573 4.920470 21 C 2.564237 4.383543 3.084221 3.287685 3.612664 22 H 3.050499 5.411226 3.169657 4.108429 4.287022 11 12 13 14 15 11 C 0.000000 12 H 1.095359 0.000000 13 H 1.095846 1.818711 0.000000 14 H 1.095549 1.803743 1.819133 0.000000 15 C 4.402273 3.740668 4.824454 5.301273 0.000000 16 H 5.458208 4.832285 5.832846 6.368043 1.095770 17 H 4.070801 3.434525 4.265443 5.074641 1.095180 18 H 4.425915 3.587032 5.006558 5.188457 1.096423 19 C 4.163624 4.810129 4.480496 4.498811 5.327225 20 H 4.358370 5.176508 4.593327 4.496399 6.246261 21 C 4.716206 5.201604 4.908345 5.296869 4.865342 22 H 5.471916 5.967652 5.493188 6.121806 5.382482 16 17 18 19 20 16 H 0.000000 17 H 1.804600 0.000000 18 H 1.819021 1.822021 0.000000 19 C 5.881506 5.456260 5.847496 0.000000 20 H 6.868914 6.297307 6.713533 1.064398 0.000000 21 C 5.221048 4.978520 5.587318 1.336646 2.237639 22 H 5.603648 5.393297 6.228620 2.241067 2.903638 21 22 21 C 0.000000 22 H 1.065348 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 0.682081 1.187087 0.816466 2 6 0 -0.861813 1.307363 0.480985 3 1 0 0.915057 1.492046 1.860946 4 1 0 -1.445029 1.750914 1.322339 5 6 0 1.394272 -0.112521 0.544494 6 6 0 -1.643635 0.138518 -0.044394 7 8 0 1.904575 -0.844396 1.353648 8 8 0 -2.615713 0.169411 -0.755147 9 8 0 1.496900 -0.326665 -0.804974 10 8 0 -1.188171 -1.024755 0.524801 11 6 0 2.218341 -1.521844 -1.215365 12 1 0 1.704670 -2.407896 -0.826953 13 1 0 2.166544 -1.459036 -2.308183 14 1 0 3.248730 -1.475694 -0.846047 15 6 0 -1.896800 -2.245664 0.170890 16 1 0 -2.965721 -2.128251 0.381444 17 1 0 -1.728854 -2.462487 -0.889394 18 1 0 -1.424332 -2.983846 0.829679 19 6 0 0.867295 2.290817 -0.228423 20 1 0 1.772124 2.759946 -0.535254 21 6 0 -0.423795 2.331442 -0.572019 22 1 0 -1.039587 2.874347 -1.251005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1458373 0.9112241 0.6437165 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 434.6364175736 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997550 -0.022886 0.020053 0.062995 Ang= -8.02 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) = -0.204172227395 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9949 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 0.004085356 0.000128797 -0.004351331 2 6 -0.004483968 0.003709674 0.002999951 3 1 0.000462273 0.000271309 -0.000029339 4 1 -0.001310883 0.000391484 0.000586466 5 6 0.001529989 0.003361281 -0.003646836 6 6 -0.001169107 -0.003470027 -0.005057213 7 8 -0.002750389 -0.005123013 0.000197674 8 8 0.003159739 0.002713633 0.003650209 9 8 -0.000537762 0.002155365 0.004453455 10 8 0.000017312 -0.001156863 0.001818505 11 6 0.000816941 0.000171124 0.000313500 12 1 -0.000293080 0.000506113 -0.000028166 13 1 -0.000367032 -0.000451303 0.000059124 14 1 0.000745174 0.000013714 0.000036390 15 6 -0.000610650 0.000183849 -0.000282997 16 1 -0.000495978 0.000102011 0.000279322 17 1 -0.000093352 -0.000657401 -0.000447622 18 1 0.000405013 0.000193688 0.000426335 19 6 -0.006527466 -0.001408126 0.004959530 20 1 -0.000004940 0.000058673 -0.000484118 21 6 0.007331803 -0.001791115 -0.006696328 22 1 0.000091006 0.000097132 0.001243489 ------------------------------------------------------------------- Cartesian Forces: Max 0.007331803 RMS 0.002515238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005738831 RMS 0.001313839 Search for a local minimum. Step number 11 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -6.66D-04 DEPred=-1.50D-03 R= 4.43D-01 Trust test= 4.43D-01 RLast= 4.37D-01 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00234 0.00246 0.00278 0.00401 Eigenvalues --- 0.00932 0.01294 0.01295 0.02083 0.02218 Eigenvalues --- 0.02951 0.03273 0.03583 0.05149 0.06222 Eigenvalues --- 0.06977 0.07555 0.08610 0.10395 0.10426 Eigenvalues --- 0.10936 0.11056 0.11121 0.14620 0.15934 Eigenvalues --- 0.15960 0.15975 0.16000 0.16009 0.16011 Eigenvalues --- 0.16130 0.20187 0.22904 0.23794 0.24944 Eigenvalues --- 0.25013 0.25112 0.25575 0.25770 0.27010 Eigenvalues --- 0.28631 0.29322 0.32312 0.32633 0.33842 Eigenvalues --- 0.36432 0.37084 0.37187 0.37221 0.37228 Eigenvalues --- 0.37230 0.37231 0.37267 0.37822 0.40724 Eigenvalues --- 0.41298 0.54351 0.68757 0.81033 0.85000 RFO step: Lambda=-1.31135966D-03 EMin= 1.57721494D-03 Quartic linear search produced a step of -0.33687. Iteration 1 RMS(Cart)= 0.07962717 RMS(Int)= 0.00529156 Iteration 2 RMS(Cart)= 0.00591314 RMS(Int)= 0.00026727 Iteration 3 RMS(Cart)= 0.00003459 RMS(Int)= 0.00026685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99426 -0.00243 0.00043 -0.01285 -0.01269 2.98157 R2 2.10280 -0.00026 0.00069 -0.00233 -0.00164 2.10116 R3 2.84726 0.00130 0.00352 -0.00546 -0.00195 2.84532 R4 2.89339 -0.00156 0.00041 -0.00323 -0.00280 2.89059 R5 2.10834 -0.00115 -0.00001 -0.00158 -0.00159 2.10675 R6 2.83677 0.00172 0.00601 -0.01052 -0.00451 2.83226 R7 2.89653 -0.00180 0.00008 -0.00436 -0.00426 2.89227 R8 2.27614 0.00574 0.00161 0.00110 0.00271 2.27885 R9 2.58931 0.00530 0.00262 0.00462 0.00724 2.59655 R10 2.27636 0.00476 0.00072 0.00171 0.00242 2.27879 R11 2.59425 0.00209 -0.00074 0.00452 0.00378 2.59803 R12 2.74976 -0.00020 -0.00009 -0.00065 -0.00074 2.74902 R13 2.75020 -0.00028 0.00024 -0.00182 -0.00158 2.74862 R14 2.06993 -0.00055 -0.00063 -0.00103 -0.00166 2.06827 R15 2.07085 -0.00039 -0.00020 -0.00078 -0.00098 2.06987 R16 2.07029 -0.00074 -0.00044 -0.00101 -0.00144 2.06884 R17 2.07070 -0.00056 -0.00068 -0.00026 -0.00094 2.06977 R18 2.06959 -0.00075 -0.00037 -0.00174 -0.00211 2.06748 R19 2.07194 -0.00035 -0.00027 -0.00049 -0.00076 2.07118 R20 2.01142 0.00008 -0.00030 0.00015 -0.00015 2.01127 R21 2.52590 0.00502 -0.00211 0.00777 0.00593 2.53183 R22 2.01322 0.00015 -0.00027 0.00010 -0.00017 2.01305 A1 1.96269 0.00019 -0.00061 0.00285 0.00246 1.96515 A2 2.08039 -0.00127 0.00428 -0.02037 -0.01609 2.06430 A3 1.48936 0.00115 -0.00047 0.00360 0.00276 1.49212 A4 1.88268 0.00060 0.00009 0.00465 0.00460 1.88728 A5 2.00169 0.00007 0.00173 -0.00051 0.00136 2.00304 A6 2.02798 -0.00076 -0.00498 0.00885 0.00395 2.03193 A7 1.96044 -0.00094 -0.00209 -0.00244 -0.00460 1.95584 A8 2.12054 -0.00063 0.00555 -0.01611 -0.01020 2.11034 A9 1.48843 0.00141 0.00012 0.00560 0.00533 1.49376 A10 1.87678 0.00093 -0.00180 0.01230 0.01035 1.88713 A11 1.98431 -0.00107 -0.00553 0.00032 -0.00522 1.97909 A12 2.01375 0.00012 0.00350 -0.00197 0.00187 2.01562 A13 2.21818 -0.00068 -0.00199 0.00561 0.00362 2.22181 A14 1.92622 0.00113 0.00349 -0.00815 -0.00466 1.92156 A15 2.13521 -0.00037 -0.00055 -0.00095 -0.00149 2.13372 A16 2.22284 0.00063 -0.00225 0.01392 0.01223 2.23507 A17 1.91971 0.00015 0.00706 -0.01986 -0.01225 1.90747 A18 2.13424 -0.00057 -0.00266 0.00532 0.00321 2.13745 A19 2.03004 0.00112 0.00103 0.00002 0.00105 2.03109 A20 2.03587 0.00145 0.00089 0.00295 0.00385 2.03972 A21 1.90911 0.00025 -0.00051 0.00017 -0.00034 1.90878 A22 1.78313 0.00071 0.00161 -0.00017 0.00144 1.78457 A23 1.91414 -0.00035 -0.00052 -0.00014 -0.00066 1.91347 A24 1.95823 -0.00024 -0.00034 0.00081 0.00046 1.95870 A25 1.93435 -0.00012 -0.00021 0.00000 -0.00021 1.93414 A26 1.95867 -0.00018 0.00005 -0.00067 -0.00062 1.95805 A27 1.91598 0.00012 -0.00097 0.00232 0.00135 1.91733 A28 1.90377 0.00016 -0.00003 -0.00047 -0.00050 1.90326 A29 1.78122 0.00068 0.00218 -0.00106 0.00112 1.78234 A30 1.93568 -0.00016 -0.00042 0.00062 0.00021 1.93588 A31 1.95740 -0.00022 -0.00012 -0.00096 -0.00108 1.95632 A32 1.96312 -0.00050 -0.00049 -0.00047 -0.00096 1.96216 A33 2.23607 0.00061 0.00122 -0.00391 -0.00323 2.23284 A34 1.65137 -0.00113 0.00096 -0.00138 -0.00111 1.65026 A35 2.39442 0.00057 -0.00192 0.00783 0.00530 2.39973 A36 1.65000 -0.00125 0.00051 -0.00286 -0.00299 1.64701 A37 2.23083 0.00058 0.00176 -0.00391 -0.00265 2.22818 A38 2.40037 0.00077 -0.00183 0.00984 0.00745 2.40782 D1 0.07615 0.00010 -0.01937 -0.03598 -0.05530 0.02086 D2 -2.18074 0.00036 -0.01992 -0.03580 -0.05581 -2.23655 D3 2.06062 -0.00056 -0.02549 -0.03354 -0.05919 2.00143 D4 2.30466 -0.00002 -0.01574 -0.04555 -0.06119 2.24346 D5 0.04776 0.00023 -0.01630 -0.04538 -0.06170 -0.01394 D6 -1.99406 -0.00068 -0.02186 -0.04312 -0.06509 -2.05915 D7 -1.92778 -0.00048 -0.02099 -0.03721 -0.05819 -1.98596 D8 2.09852 -0.00022 -0.02154 -0.03703 -0.05870 2.03982 D9 0.05669 -0.00114 -0.02711 -0.03477 -0.06208 -0.00539 D10 -2.02733 0.00078 -0.00211 0.04106 0.03875 -1.98858 D11 1.20408 -0.00027 -0.01845 0.08501 0.06637 1.27045 D12 0.23781 0.00054 0.00093 0.03179 0.03271 0.27052 D13 -2.81397 -0.00052 -0.01541 0.07574 0.06033 -2.75363 D14 2.51315 0.00055 -0.00073 0.04279 0.04226 2.55541 D15 -0.53863 -0.00050 -0.01707 0.08674 0.06988 -0.46875 D16 3.12434 0.00058 0.00439 -0.00610 -0.00111 3.12323 D17 -0.06501 0.00148 0.03111 0.04016 0.07117 0.00616 D18 1.15916 -0.00017 0.00511 -0.01086 -0.00526 1.15390 D19 -2.03019 0.00072 0.03183 0.03540 0.06702 -1.96318 D20 -1.05830 -0.00040 0.00802 -0.02555 -0.01712 -1.07542 D21 2.03553 0.00049 0.03474 0.02071 0.05516 2.09069 D22 -2.64580 0.00064 -0.01059 0.20943 0.19896 -2.44684 D23 0.61601 -0.00131 -0.05139 0.21519 0.16388 0.77989 D24 1.34475 0.00165 -0.01078 0.21514 0.20443 1.54918 D25 -1.67662 -0.00030 -0.05158 0.22090 0.16935 -1.50727 D26 -0.89007 0.00221 -0.00448 0.20578 0.20117 -0.68889 D27 2.37175 0.00026 -0.04527 0.21154 0.16610 2.53784 D28 -0.06494 0.00147 0.03107 0.04011 0.07109 0.00615 D29 3.13505 0.00003 -0.00025 -0.00537 -0.00489 3.13015 D30 1.89566 0.00097 0.02837 0.03993 0.06790 1.96357 D31 -1.18754 -0.00047 -0.00295 -0.00555 -0.00808 -1.19561 D32 -2.20745 0.00144 0.02397 0.05579 0.07946 -2.12800 D33 0.99253 0.00000 -0.00735 0.01031 0.00347 0.99601 D34 3.09571 0.00110 0.01018 -0.00032 0.00987 3.10558 D35 0.03890 0.00013 -0.00520 0.04074 0.03552 0.07442 D36 3.08476 0.00130 0.01617 0.03246 0.04852 3.13328 D37 0.05616 -0.00063 -0.02218 0.03704 0.01497 0.07113 D38 1.07125 -0.00011 -0.00110 0.00258 0.00149 1.07273 D39 -3.13412 0.00009 -0.00088 0.00350 0.00262 -3.13150 D40 -1.05358 0.00010 -0.00019 0.00257 0.00237 -1.05120 D41 -0.95396 0.00007 -0.00035 0.00293 0.00258 -0.95137 D42 1.17026 0.00006 -0.00149 0.00486 0.00337 1.17363 D43 -3.03285 -0.00009 -0.00093 0.00356 0.00263 -3.03023 D44 0.06720 -0.00154 -0.03216 -0.04169 -0.07354 -0.00634 D45 3.14045 0.00012 0.00436 0.01061 0.01558 -3.12715 D46 -3.12969 -0.00051 -0.00134 0.01124 0.01038 -3.11931 D47 -0.05644 0.00115 0.03518 0.06354 0.09950 0.04307 Item Value Threshold Converged? Maximum Force 0.005739 0.000450 NO RMS Force 0.001314 0.000300 NO Maximum Displacement 0.326514 0.001800 NO RMS Displacement 0.079979 0.001200 NO Predicted change in Energy=-1.107794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393722 2.312825 0.088458 2 6 0 -0.816835 2.263416 0.107716 3 1 0 -2.824391 1.852815 -0.827621 4 1 0 -0.401351 1.793045 -0.813698 5 6 0 -3.138903 1.771307 1.279478 6 6 0 -0.078209 1.708791 1.288027 7 8 0 -3.858944 0.804544 1.313254 8 8 0 0.936871 2.122062 1.790989 9 8 0 -3.012438 2.629023 2.345450 10 8 0 -0.678308 0.539231 1.690694 11 6 0 -3.721843 2.258929 3.560353 12 1 0 -3.341091 1.299811 3.925055 13 1 0 -3.475072 3.086068 4.234655 14 1 0 -4.795610 2.198779 3.355509 15 6 0 -0.083150 -0.147915 2.826130 16 1 0 0.980006 -0.329522 2.635490 17 1 0 -0.220404 0.461517 3.724310 18 1 0 -0.660648 -1.078822 2.860269 19 6 0 -2.225053 3.831773 0.024164 20 1 0 -2.986897 4.572878 -0.031793 21 6 0 -0.885926 3.790518 0.032258 22 1 0 -0.073120 4.478915 0.016912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577778 0.000000 3 H 1.111884 2.252494 0.000000 4 H 2.248022 1.114845 2.423817 0.000000 5 C 1.505677 2.647111 2.132001 3.446164 0.000000 6 C 2.676831 1.498770 3.469614 2.128090 3.061344 7 O 2.433498 3.582744 2.598561 4.178039 1.205915 8 O 3.745377 2.434928 4.590937 2.946775 4.122694 9 O 2.361526 3.156231 3.272039 4.182924 1.374033 10 O 2.942013 2.344744 3.559928 2.814380 2.782379 11 C 3.717642 4.512183 4.497184 5.511355 2.404160 12 H 4.079606 4.676803 4.812559 5.598316 2.694860 13 H 4.354098 4.977410 5.250804 6.050251 3.251873 14 H 4.056562 5.136437 4.637238 6.070949 2.690226 15 C 4.346129 3.707100 4.986704 4.137261 3.925961 16 H 4.985119 4.042476 5.588306 4.279058 4.818471 17 H 4.622778 4.084400 5.425545 4.732782 4.026213 18 H 4.710600 4.332609 5.184285 4.670428 4.094372 19 C 1.529635 2.109455 2.236296 2.860823 2.580010 20 H 2.339691 3.172104 2.838749 3.876067 3.096988 21 C 2.111915 1.530525 2.872583 2.222690 3.272411 22 H 3.175257 2.338758 3.896040 2.830467 4.280681 6 7 8 9 10 6 C 0.000000 7 O 3.887448 0.000000 8 O 1.205882 4.996391 0.000000 9 O 3.251871 2.260691 4.020134 0.000000 10 O 1.374820 3.213922 2.263673 3.200640 0.000000 11 C 4.329225 2.680203 4.985278 1.454721 3.964352 12 H 4.215161 2.708315 4.850907 2.090447 3.558267 13 H 4.702998 3.726566 5.134789 1.998003 4.558509 14 H 5.173823 2.644247 5.942638 2.094047 4.741084 15 C 2.411046 4.177630 2.695321 4.064869 1.454509 16 H 2.662743 5.142941 2.593320 4.977622 2.096992 17 H 2.740692 4.378337 2.799005 3.794046 2.085979 18 H 3.252994 4.021121 3.733776 4.420867 1.996576 19 C 3.273123 3.673618 4.005314 2.730376 4.001321 20 H 4.290150 4.095114 4.972423 3.070913 4.956496 21 C 2.561825 4.404069 3.033063 3.349922 3.655733 22 H 3.047842 5.432675 3.118042 4.181360 4.323066 11 12 13 14 15 11 C 0.000000 12 H 1.094480 0.000000 13 H 1.095325 1.817833 0.000000 14 H 1.094785 1.802262 1.817690 0.000000 15 C 4.424033 3.730647 4.893641 5.290982 0.000000 16 H 5.446359 4.794746 5.837063 6.345744 1.095274 17 H 3.939244 3.237549 4.212076 4.907810 1.094063 18 H 4.582751 3.738508 5.211164 5.299607 1.096019 19 C 4.149560 4.782606 4.454981 4.513568 5.317581 20 H 4.335668 5.147336 4.544392 4.514599 6.235813 21 C 4.778665 5.233099 4.985987 5.372454 4.895041 22 H 5.549548 6.004991 5.594877 6.216684 5.412888 16 17 18 19 20 16 H 0.000000 17 H 1.803401 0.000000 18 H 1.817614 1.820172 0.000000 19 C 5.865816 5.391504 5.882584 0.000000 20 H 6.847207 6.218126 6.761448 1.064320 0.000000 21 C 5.218549 5.015617 5.635501 1.339786 2.242826 22 H 5.575580 5.468636 6.270431 2.247144 2.915699 21 22 21 C 0.000000 22 H 1.065260 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 0.695417 1.175923 0.823278 2 6 0 -0.845228 1.305292 0.508537 3 1 0 0.946504 1.483043 1.861988 4 1 0 -1.418136 1.704163 1.377765 5 6 0 1.371644 -0.140791 0.547511 6 6 0 -1.612869 0.153882 -0.067045 7 8 0 1.848739 -0.900246 1.353636 8 8 0 -2.469199 0.181308 -0.915630 9 8 0 1.517814 -0.322006 -0.806653 10 8 0 -1.274872 -0.997799 0.603418 11 6 0 2.200606 -1.536098 -1.226164 12 1 0 1.632880 -2.407777 -0.885945 13 1 0 2.197134 -1.439479 -2.317214 14 1 0 3.215338 -1.548125 -0.815397 15 6 0 -1.936926 -2.222306 0.181677 16 1 0 -3.023413 -2.087239 0.212133 17 1 0 -1.603371 -2.478978 -0.828192 18 1 0 -1.589845 -2.941781 0.932108 19 6 0 0.879377 2.269385 -0.230422 20 1 0 1.786804 2.726134 -0.547808 21 6 0 -0.429352 2.385737 -0.492560 22 1 0 -1.059758 2.953831 -1.136482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1276851 0.9210355 0.6519656 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 434.7633628191 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.003306 0.007044 0.006569 Ang= -1.17 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) = -0.205049792176 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9949 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 0.002425775 -0.000464327 0.001934196 2 6 -0.000713597 0.002027223 -0.005093928 3 1 0.000027575 0.000320263 -0.000327571 4 1 -0.000299954 -0.000492622 0.000302288 5 6 -0.004276203 0.003679963 -0.002663953 6 6 0.001184109 -0.001088995 -0.000154303 7 8 0.000243147 -0.003095243 0.000887580 8 8 0.000170997 0.000444275 0.001723457 9 8 0.000527471 -0.000361915 0.002892321 10 8 0.000376253 -0.000612466 0.001426393 11 6 0.000724386 0.000174808 -0.000264871 12 1 -0.000204905 0.000203151 0.000182946 13 1 -0.000193412 -0.000210440 0.000189765 14 1 0.000210872 0.000008245 0.000010137 15 6 -0.000009907 0.000071451 -0.000857713 16 1 -0.000234901 0.000023717 0.000159087 17 1 -0.000027758 -0.000322185 -0.000033425 18 1 0.000097817 0.000017842 0.000434900 19 6 -0.002526178 -0.000533185 -0.003459491 20 1 0.000320130 0.000384551 0.000900284 21 6 0.002542184 -0.000559520 0.001966839 22 1 -0.000363901 0.000385409 -0.000154937 ------------------------------------------------------------------- Cartesian Forces: Max 0.005093928 RMS 0.001457503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003434803 RMS 0.000755389 Search for a local minimum. Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -8.78D-04 DEPred=-1.11D-03 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 5.52D-01 DXNew= 3.5676D-01 1.6554D+00 Trust test= 7.92D-01 RLast= 5.52D-01 DXMaxT set to 3.57D-01 ITU= 1 0 0 0 0 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00231 0.00242 0.00308 0.00620 Eigenvalues --- 0.00941 0.01294 0.01295 0.01696 0.02220 Eigenvalues --- 0.02937 0.03374 0.03613 0.05596 0.06260 Eigenvalues --- 0.06945 0.07569 0.08961 0.10399 0.10422 Eigenvalues --- 0.10873 0.11049 0.11083 0.14690 0.15948 Eigenvalues --- 0.15981 0.15992 0.16000 0.16001 0.16011 Eigenvalues --- 0.16084 0.20199 0.22943 0.23452 0.24920 Eigenvalues --- 0.25003 0.25047 0.25581 0.25826 0.26266 Eigenvalues --- 0.28405 0.29048 0.32367 0.32609 0.34579 Eigenvalues --- 0.35444 0.36899 0.37188 0.37221 0.37227 Eigenvalues --- 0.37230 0.37230 0.37237 0.37739 0.40725 Eigenvalues --- 0.41269 0.54173 0.68662 0.80840 0.81358 RFO step: Lambda=-1.23732055D-03 EMin= 1.41723381D-03 Quartic linear search produced a step of -0.02691. Iteration 1 RMS(Cart)= 0.07260401 RMS(Int)= 0.00402310 Iteration 2 RMS(Cart)= 0.00437527 RMS(Int)= 0.00054565 Iteration 3 RMS(Cart)= 0.00001843 RMS(Int)= 0.00054542 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00054542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98157 0.00100 0.00034 -0.00543 -0.00535 2.97622 R2 2.10116 0.00013 0.00004 0.00003 0.00007 2.10123 R3 2.84532 0.00230 0.00005 0.00829 0.00835 2.85366 R4 2.89059 -0.00005 0.00008 -0.00218 -0.00179 2.88880 R5 2.10675 -0.00015 0.00004 -0.00139 -0.00135 2.10541 R6 2.83226 0.00343 0.00012 0.01307 0.01320 2.84546 R7 2.89227 -0.00032 0.00011 -0.00227 -0.00242 2.88985 R8 2.27885 0.00236 -0.00007 0.00527 0.00519 2.28404 R9 2.59655 0.00232 -0.00019 0.01109 0.01089 2.60744 R10 2.27879 0.00102 -0.00007 0.00361 0.00355 2.28233 R11 2.59803 0.00094 -0.00010 0.00195 0.00185 2.59988 R12 2.74902 -0.00021 0.00002 -0.00136 -0.00134 2.74768 R13 2.74862 -0.00020 0.00004 -0.00182 -0.00178 2.74684 R14 2.06827 -0.00019 0.00004 -0.00189 -0.00185 2.06642 R15 2.06987 -0.00009 0.00003 -0.00130 -0.00127 2.06859 R16 2.06884 -0.00021 0.00004 -0.00189 -0.00185 2.06699 R17 2.06977 -0.00026 0.00003 -0.00188 -0.00186 2.06791 R18 2.06748 -0.00020 0.00006 -0.00210 -0.00204 2.06544 R19 2.07118 -0.00005 0.00002 -0.00119 -0.00117 2.07001 R20 2.01127 -0.00001 0.00000 -0.00082 -0.00082 2.01046 R21 2.53183 0.00171 -0.00016 -0.00129 -0.00119 2.53064 R22 2.01305 -0.00003 0.00000 -0.00083 -0.00082 2.01222 A1 1.96515 -0.00030 -0.00007 0.00005 0.00003 1.96518 A2 2.06430 0.00057 0.00043 0.00077 0.00103 2.06534 A3 1.49212 -0.00005 -0.00007 0.00035 0.00045 1.49257 A4 1.88728 -0.00014 -0.00012 0.00157 0.00149 1.88877 A5 2.00304 -0.00044 -0.00004 -0.00790 -0.00799 1.99506 A6 2.03193 0.00036 -0.00011 0.00437 0.00421 2.03613 A7 1.95584 0.00031 0.00012 0.00044 0.00060 1.95643 A8 2.11034 -0.00068 0.00027 -0.00677 -0.00639 2.10395 A9 1.49376 0.00029 -0.00014 0.00110 0.00072 1.49447 A10 1.88713 0.00016 -0.00028 0.00453 0.00419 1.89132 A11 1.97909 0.00026 0.00014 0.00096 0.00116 1.98025 A12 2.01562 -0.00032 -0.00005 -0.00114 -0.00110 2.01452 A13 2.22181 -0.00030 -0.00010 0.00140 -0.00025 2.22155 A14 1.92156 0.00149 0.00013 0.01103 0.00960 1.93116 A15 2.13372 -0.00093 0.00004 -0.00184 -0.00335 2.13037 A16 2.23507 0.00047 -0.00033 0.00617 0.00348 2.23856 A17 1.90747 0.00094 0.00033 0.00810 0.00607 1.91354 A18 2.13745 -0.00136 -0.00009 -0.00468 -0.00711 2.13034 A19 2.03109 0.00064 -0.00003 0.00283 0.00280 2.03389 A20 2.03972 0.00038 -0.00010 0.00311 0.00300 2.04272 A21 1.90878 0.00039 0.00001 0.00172 0.00172 1.91050 A22 1.78457 0.00048 -0.00004 0.00555 0.00551 1.79007 A23 1.91347 -0.00020 0.00002 -0.00121 -0.00120 1.91228 A24 1.95870 -0.00029 -0.00001 -0.00196 -0.00197 1.95672 A25 1.93414 -0.00015 0.00001 -0.00146 -0.00146 1.93269 A26 1.95805 -0.00017 0.00002 -0.00202 -0.00201 1.95604 A27 1.91733 0.00011 -0.00004 0.00079 0.00075 1.91808 A28 1.90326 0.00015 0.00001 0.00086 0.00087 1.90413 A29 1.78234 0.00055 -0.00003 0.00578 0.00575 1.78809 A30 1.93588 -0.00014 -0.00001 -0.00120 -0.00121 1.93467 A31 1.95632 -0.00013 0.00003 -0.00144 -0.00142 1.95490 A32 1.96216 -0.00046 0.00003 -0.00409 -0.00407 1.95809 A33 2.23284 0.00050 0.00009 0.00552 0.00381 2.23665 A34 1.65026 -0.00002 0.00003 -0.00017 -0.00086 1.64941 A35 2.39973 -0.00046 -0.00014 -0.00295 -0.00480 2.39493 A36 1.64701 -0.00021 0.00008 -0.00098 -0.00067 1.64634 A37 2.22818 0.00065 0.00007 0.00484 0.00484 2.23302 A38 2.40782 -0.00043 -0.00020 -0.00394 -0.00422 2.40360 D1 0.02086 -0.00034 0.00149 0.01169 0.01324 0.03409 D2 -2.23655 -0.00025 0.00150 0.01107 0.01259 -2.22396 D3 2.00143 0.00009 0.00159 0.01322 0.01484 2.01627 D4 2.24346 -0.00031 0.00165 0.01476 0.01643 2.25989 D5 -0.01394 -0.00022 0.00166 0.01414 0.01578 0.00184 D6 -2.05915 0.00012 0.00175 0.01629 0.01803 -2.04112 D7 -1.98596 0.00019 0.00157 0.02014 0.02174 -1.96422 D8 2.03982 0.00028 0.00158 0.01952 0.02109 2.06091 D9 -0.00539 0.00062 0.00167 0.02167 0.02334 0.01795 D10 -1.98858 0.00127 -0.00104 0.03239 0.03142 -1.95716 D11 1.27045 -0.00107 -0.00179 -0.06918 -0.07095 1.19950 D12 0.27052 0.00120 -0.00088 0.03464 0.03380 0.30433 D13 -2.75363 -0.00114 -0.00162 -0.06693 -0.06857 -2.82220 D14 2.55541 0.00077 -0.00114 0.02873 0.02756 2.58297 D15 -0.46875 -0.00157 -0.00188 -0.07284 -0.07481 -0.54355 D16 3.12323 -0.00007 0.00003 0.05918 0.05952 -3.10044 D17 0.00616 -0.00071 -0.00192 -0.02476 -0.02666 -0.02050 D18 1.15390 0.00033 0.00014 0.05983 0.06013 1.21403 D19 -1.96318 -0.00031 -0.00180 -0.02412 -0.02604 -1.98922 D20 -1.07542 0.00061 0.00046 0.06107 0.06173 -1.01369 D21 2.09069 -0.00003 -0.00148 -0.02287 -0.02444 2.06625 D22 -2.44684 0.00068 -0.00535 0.20687 0.20167 -2.24518 D23 0.77989 0.00010 -0.00441 0.07955 0.07514 0.85503 D24 1.54918 0.00068 -0.00550 0.20778 0.20236 1.75154 D25 -1.50727 0.00010 -0.00456 0.08046 0.07584 -1.43143 D26 -0.68889 0.00043 -0.00541 0.20345 0.19803 -0.49086 D27 2.53784 -0.00015 -0.00447 0.07614 0.07150 2.60935 D28 0.00615 -0.00071 -0.00191 -0.02473 -0.02664 -0.02049 D29 3.13015 -0.00038 0.00013 -0.02883 -0.02862 3.10153 D30 1.96357 -0.00022 -0.00183 -0.02368 -0.02556 1.93800 D31 -1.19561 0.00012 0.00022 -0.02778 -0.02755 -1.22317 D32 -2.12800 -0.00003 -0.00214 -0.01742 -0.01957 -2.14757 D33 0.99601 0.00031 -0.00009 -0.02152 -0.02156 0.97444 D34 3.10558 0.00137 -0.00027 0.05509 0.05477 -3.12284 D35 0.07442 -0.00086 -0.00096 -0.04062 -0.04152 0.03290 D36 3.13328 0.00011 -0.00131 0.05855 0.05690 -3.09300 D37 0.07113 -0.00053 -0.00040 -0.06083 -0.06088 0.01025 D38 1.07273 -0.00002 -0.00004 0.00081 0.00077 1.07350 D39 -3.13150 0.00008 -0.00007 0.00223 0.00217 -3.12934 D40 -1.05120 0.00005 -0.00006 0.00230 0.00223 -1.04897 D41 -0.95137 0.00006 -0.00007 0.00155 0.00149 -0.94989 D42 1.17363 0.00004 -0.00009 0.00111 0.00102 1.17465 D43 -3.03023 -0.00013 -0.00007 -0.00022 -0.00029 -3.03051 D44 -0.00634 0.00073 0.00198 0.02552 0.02745 0.02111 D45 -3.12715 0.00032 -0.00042 0.03020 0.02961 -3.09754 D46 -3.11931 -0.00004 -0.00028 -0.07269 -0.07257 3.09130 D47 0.04307 -0.00046 -0.00268 -0.06802 -0.07041 -0.02734 Item Value Threshold Converged? Maximum Force 0.003435 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.305677 0.001800 NO RMS Displacement 0.073430 0.001200 NO Predicted change in Energy=-7.509605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400520 2.316566 0.058035 2 6 0 -0.826924 2.262560 0.094597 3 1 0 -2.823293 1.840437 -0.853523 4 1 0 -0.402626 1.785833 -0.818635 5 6 0 -3.163319 1.803114 1.255903 6 6 0 -0.107879 1.709222 1.296297 7 8 0 -3.865352 0.820770 1.310824 8 8 0 0.785576 2.215553 1.931943 9 8 0 -2.978514 2.632979 2.342647 10 8 0 -0.655306 0.496026 1.644580 11 6 0 -3.639831 2.243134 3.577486 12 1 0 -3.259682 1.270942 3.903185 13 1 0 -3.356139 3.047422 4.263710 14 1 0 -4.720997 2.202127 3.416831 15 6 0 -0.119745 -0.155056 2.828692 16 1 0 0.965893 -0.258278 2.738099 17 1 0 -0.382162 0.434736 3.710675 18 1 0 -0.627002 -1.125820 2.814237 19 6 0 -2.226524 3.831719 -0.046469 20 1 0 -2.982741 4.579248 -0.081015 21 6 0 -0.889345 3.788287 0.011868 22 1 0 -0.078606 4.478467 0.026091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574947 0.000000 3 H 1.111923 2.250024 0.000000 4 H 2.245397 1.114132 2.421534 0.000000 5 C 1.510094 2.649238 2.136981 3.453322 0.000000 6 C 2.675512 1.505753 3.465894 2.136746 3.057149 7 O 2.439799 3.576312 2.609599 4.178088 1.208663 8 O 3.697695 2.445037 4.574218 3.026907 4.027519 9 O 2.377740 3.133732 3.296623 4.164920 1.379798 10 O 2.979474 2.356383 3.570452 2.791931 2.854765 11 C 3.731999 4.476978 4.523576 5.478549 2.410483 12 H 4.076355 4.626765 4.810513 5.542876 2.701961 13 H 4.374364 4.939072 5.284583 6.012078 3.260734 14 H 4.084020 5.119052 4.687006 6.063069 2.693544 15 C 4.357452 3.717559 4.984965 4.141264 3.946066 16 H 5.014509 4.069019 5.626925 4.324534 4.847333 17 H 4.577864 4.076122 5.363490 4.726578 3.953885 18 H 4.753108 4.349429 5.203349 4.661098 4.176119 19 C 1.528687 2.107377 2.229950 2.847541 2.586309 20 H 2.340523 3.169452 2.850136 3.873531 3.086564 21 C 2.109916 1.529243 2.878051 2.221813 3.264888 22 H 3.172716 2.339855 3.907203 2.840569 4.264436 6 7 8 9 10 6 C 0.000000 7 O 3.861109 0.000000 8 O 1.207758 4.895135 0.000000 9 O 3.191977 2.266107 3.809370 0.000000 10 O 1.375799 3.243648 2.261745 3.232826 0.000000 11 C 4.238345 2.685467 4.721525 1.454010 3.961806 12 H 4.113613 2.699968 4.598064 2.090330 3.533351 13 H 4.598642 3.733204 4.825241 2.001211 4.545764 14 H 5.101026 2.659989 5.703281 2.091829 4.752000 15 C 2.413277 4.157612 2.691384 4.022678 1.453566 16 H 2.665115 5.151930 2.608110 4.906536 2.095959 17 H 2.743860 4.247461 2.774672 3.666718 2.084974 18 H 3.257468 4.066494 3.733442 4.458764 1.999821 19 C 3.285828 3.686980 3.949538 2.776750 4.056503 20 H 4.289390 4.103946 4.882547 3.108394 5.006729 21 C 2.565728 4.398871 2.994252 3.336450 3.682324 22 H 3.046801 5.419293 3.082185 4.145085 4.337272 11 12 13 14 15 11 C 0.000000 12 H 1.093503 0.000000 13 H 1.094652 1.815258 0.000000 14 H 1.093805 1.799746 1.815093 0.000000 15 C 4.324698 3.612093 4.773823 5.203243 0.000000 16 H 5.307949 4.642351 5.651115 6.233377 1.094290 17 H 3.728331 3.002736 3.997063 4.694199 1.092983 18 H 4.583616 3.723074 5.192794 5.310287 1.095400 19 C 4.201677 4.819207 4.524245 4.568633 5.347844 20 H 4.390196 5.186080 4.621964 4.572435 6.251142 21 C 4.760914 5.205562 4.971129 5.365746 4.906805 22 H 5.503767 5.953094 5.545046 6.183093 5.415330 16 17 18 19 20 16 H 0.000000 17 H 1.800951 0.000000 18 H 1.815417 1.816283 0.000000 19 C 5.888414 5.390482 5.943004 0.000000 20 H 6.851333 6.190065 6.817609 1.063888 0.000000 21 C 5.220052 5.018438 5.663087 1.339155 2.239766 22 H 5.557223 5.479057 6.283513 2.244349 2.907857 21 22 21 C 0.000000 22 H 1.064823 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 0.813187 1.132169 0.824084 2 6 0 -0.708305 1.393584 0.512345 3 1 0 1.090735 1.413070 1.863524 4 1 0 -1.241217 1.849262 1.378171 5 6 0 1.377977 -0.238958 0.538766 6 6 0 -1.572706 0.298277 -0.053697 7 8 0 1.762847 -1.054327 1.343697 8 8 0 -2.288162 0.337225 -1.025954 9 8 0 1.428795 -0.471035 -0.820424 10 8 0 -1.406716 -0.850262 0.685308 11 6 0 1.932016 -1.769282 -1.239316 12 1 0 1.281142 -2.555963 -0.847849 13 1 0 1.885950 -1.701609 -2.330903 14 1 0 2.956387 -1.898919 -0.878390 15 6 0 -2.123826 -2.033002 0.238390 16 1 0 -3.191229 -1.809442 0.148156 17 1 0 -1.712451 -2.359770 -0.720049 18 1 0 -1.921013 -2.749697 1.041582 19 6 0 1.089188 2.217806 -0.216157 20 1 0 2.030654 2.567963 -0.566713 21 6 0 -0.203350 2.421383 -0.501181 22 1 0 -0.778156 3.020429 -1.167958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1007860 0.9468946 0.6655411 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 435.2928032410 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998795 0.006671 -0.001353 0.048607 Ang= 5.63 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) = -0.204905797629 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9949 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 -0.003295857 -0.000178605 0.001234279 2 6 0.005071616 -0.002923229 -0.002412925 3 1 -0.000180335 -0.000467285 -0.000039847 4 1 -0.000423237 -0.000470567 0.000149943 5 6 0.001856904 -0.002340399 0.002208907 6 6 -0.005624671 0.006736064 0.007868400 7 8 0.000830112 0.003881817 -0.000544821 8 8 0.000825002 -0.002764686 -0.003522970 9 8 -0.000916519 -0.001199795 -0.002585984 10 8 0.001243161 -0.001350305 -0.002704491 11 6 -0.000095565 -0.000236369 -0.001062314 12 1 0.000164042 -0.000320597 0.000127905 13 1 0.000247576 0.000278063 -0.000067806 14 1 -0.000406080 -0.000015379 0.000069560 15 6 0.000829036 0.000135383 -0.000748291 16 1 0.000247049 -0.000051342 0.000109359 17 1 -0.000164648 0.000324611 0.000374318 18 1 -0.000316678 -0.000049669 -0.000120187 19 6 -0.003477877 0.000400646 0.003902889 20 1 -0.000046226 0.000269797 -0.001821037 21 6 0.003489213 0.000006035 0.000254824 22 1 0.000143986 0.000335812 -0.000669712 ------------------------------------------------------------------- Cartesian Forces: Max 0.007868400 RMS 0.002165274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003804731 RMS 0.000999594 Search for a local minimum. Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= 1.44D-04 DEPred=-7.51D-04 R=-1.92D-01 Trust test=-1.92D-01 RLast= 4.47D-01 DXMaxT set to 1.78D-01 ITU= -1 1 0 0 0 0 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00137 0.00232 0.00254 0.00303 0.00933 Eigenvalues --- 0.01041 0.01293 0.01295 0.02146 0.02508 Eigenvalues --- 0.03300 0.03471 0.03842 0.05446 0.06247 Eigenvalues --- 0.06974 0.07574 0.08760 0.10392 0.10411 Eigenvalues --- 0.10861 0.11024 0.11029 0.14502 0.15916 Eigenvalues --- 0.15956 0.15979 0.15996 0.16002 0.16011 Eigenvalues --- 0.16112 0.20084 0.22997 0.23341 0.24921 Eigenvalues --- 0.24998 0.25134 0.25601 0.25792 0.26537 Eigenvalues --- 0.28687 0.28948 0.32366 0.32606 0.34256 Eigenvalues --- 0.36102 0.37014 0.37185 0.37220 0.37227 Eigenvalues --- 0.37230 0.37230 0.37240 0.37860 0.40785 Eigenvalues --- 0.41338 0.54193 0.69031 0.80925 0.81632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-3.18771914D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.44948 0.55052 Iteration 1 RMS(Cart)= 0.10100413 RMS(Int)= 0.00468750 Iteration 2 RMS(Cart)= 0.00969383 RMS(Int)= 0.00029456 Iteration 3 RMS(Cart)= 0.00005510 RMS(Int)= 0.00029380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97622 0.00209 0.00295 0.00374 0.00673 2.98295 R2 2.10123 0.00030 -0.00004 0.00049 0.00045 2.10168 R3 2.85366 -0.00234 -0.00459 0.00482 0.00022 2.85388 R4 2.88880 0.00053 0.00099 -0.00145 -0.00053 2.88827 R5 2.10541 -0.00008 0.00074 -0.00120 -0.00046 2.10495 R6 2.84546 -0.00151 -0.00726 0.01165 0.00438 2.84984 R7 2.88985 0.00032 0.00133 -0.00078 0.00061 2.89046 R8 2.28404 -0.00366 -0.00286 0.00139 -0.00147 2.28257 R9 2.60744 -0.00380 -0.00600 0.00521 -0.00079 2.60665 R10 2.28233 -0.00240 -0.00195 0.00101 -0.00094 2.28139 R11 2.59988 -0.00064 -0.00102 0.00238 0.00136 2.60124 R12 2.74768 -0.00067 0.00074 -0.00213 -0.00140 2.74629 R13 2.74684 -0.00026 0.00098 -0.00187 -0.00089 2.74596 R14 2.06642 0.00038 0.00102 -0.00109 -0.00007 2.06635 R15 2.06859 0.00023 0.00070 -0.00076 -0.00006 2.06853 R16 2.06699 0.00039 0.00102 -0.00089 0.00013 2.06712 R17 2.06791 0.00024 0.00102 -0.00104 -0.00002 2.06789 R18 2.06544 0.00052 0.00112 -0.00111 0.00001 2.06545 R19 2.07001 0.00019 0.00064 -0.00051 0.00014 2.07014 R20 2.01046 0.00028 0.00045 -0.00050 -0.00005 2.01040 R21 2.53064 0.00317 0.00066 0.00708 0.00769 2.53832 R22 2.01222 0.00032 0.00045 -0.00050 -0.00005 2.01218 A1 1.96518 -0.00014 -0.00002 -0.00014 -0.00020 1.96498 A2 2.06534 0.00045 -0.00057 0.00486 0.00445 2.06979 A3 1.49257 0.00003 -0.00025 0.00096 0.00055 1.49311 A4 1.88877 -0.00029 -0.00082 -0.00221 -0.00307 1.88571 A5 1.99506 0.00030 0.00440 -0.00788 -0.00343 1.99163 A6 2.03613 -0.00025 -0.00232 0.00477 0.00247 2.03860 A7 1.95643 -0.00027 -0.00033 -0.00024 -0.00051 1.95592 A8 2.10395 -0.00029 0.00352 -0.00663 -0.00314 2.10081 A9 1.49447 0.00037 -0.00039 0.00040 -0.00006 1.49441 A10 1.89132 0.00040 -0.00231 0.00482 0.00250 1.89381 A11 1.98025 0.00010 -0.00064 0.00562 0.00497 1.98522 A12 2.01452 -0.00036 0.00061 -0.00467 -0.00400 2.01052 A13 2.22155 0.00012 0.00014 0.00027 0.00126 2.22281 A14 1.93116 -0.00010 -0.00528 0.00691 0.00247 1.93363 A15 2.13037 -0.00003 0.00184 -0.00637 -0.00368 2.12670 A16 2.23856 0.00074 -0.00192 0.00690 0.00358 2.24213 A17 1.91354 -0.00117 -0.00334 0.00159 -0.00313 1.91041 A18 2.13034 0.00058 0.00391 -0.00611 -0.00355 2.12679 A19 2.03389 -0.00113 -0.00154 -0.00026 -0.00180 2.03209 A20 2.04272 -0.00107 -0.00165 0.00119 -0.00046 2.04226 A21 1.91050 0.00003 -0.00095 0.00209 0.00114 1.91164 A22 1.79007 -0.00055 -0.00303 0.00283 -0.00020 1.78987 A23 1.91228 0.00030 0.00066 0.00013 0.00079 1.91307 A24 1.95672 0.00008 0.00109 -0.00173 -0.00064 1.95608 A25 1.93269 0.00003 0.00080 -0.00102 -0.00022 1.93247 A26 1.95604 0.00009 0.00110 -0.00187 -0.00076 1.95528 A27 1.91808 0.00033 -0.00041 0.00205 0.00164 1.91972 A28 1.90413 -0.00014 -0.00048 0.00087 0.00039 1.90452 A29 1.78809 -0.00041 -0.00316 0.00362 0.00046 1.78855 A30 1.93467 0.00000 0.00067 -0.00097 -0.00030 1.93437 A31 1.95490 0.00016 0.00078 -0.00101 -0.00022 1.95468 A32 1.95809 0.00003 0.00224 -0.00403 -0.00179 1.95630 A33 2.23665 0.00025 -0.00210 0.00419 0.00253 2.23918 A34 1.64941 -0.00008 0.00047 -0.00046 0.00001 1.64941 A35 2.39493 -0.00011 0.00264 -0.00347 -0.00040 2.39453 A36 1.64634 -0.00031 0.00037 -0.00033 -0.00016 1.64618 A37 2.23302 0.00038 -0.00267 0.00446 0.00189 2.23491 A38 2.40360 -0.00006 0.00232 -0.00408 -0.00166 2.40194 D1 0.03409 -0.00003 -0.00729 -0.02721 -0.03452 -0.00043 D2 -2.22396 -0.00005 -0.00693 -0.02767 -0.03463 -2.25859 D3 2.01627 0.00020 -0.00817 -0.02097 -0.02921 1.98706 D4 2.25989 -0.00018 -0.00905 -0.02603 -0.03506 2.22483 D5 0.00184 -0.00020 -0.00869 -0.02649 -0.03517 -0.03333 D6 -2.04112 0.00006 -0.00993 -0.01979 -0.02975 -2.07087 D7 -1.96422 -0.00036 -0.01197 -0.01902 -0.03100 -1.99523 D8 2.06091 -0.00038 -0.01161 -0.01948 -0.03111 2.02980 D9 0.01795 -0.00013 -0.01285 -0.01278 -0.02569 -0.00774 D10 -1.95716 -0.00073 -0.01730 -0.06612 -0.08346 -2.04061 D11 1.19950 0.00067 0.03906 -0.12718 -0.08814 1.11136 D12 0.30433 -0.00082 -0.01861 -0.06421 -0.08285 0.22148 D13 -2.82220 0.00058 0.03775 -0.12527 -0.08753 -2.90973 D14 2.58297 -0.00088 -0.01517 -0.07331 -0.08845 2.49453 D15 -0.54355 0.00052 0.04118 -0.13438 -0.09313 -0.63668 D16 -3.10044 -0.00063 -0.03277 0.01125 -0.02180 -3.12224 D17 -0.02050 0.00017 0.01467 0.01467 0.02931 0.00881 D18 1.21403 -0.00053 -0.03310 0.01179 -0.02147 1.19255 D19 -1.98922 0.00028 0.01434 0.01520 0.02964 -1.95958 D20 -1.01369 -0.00016 -0.03399 0.01821 -0.01596 -1.02965 D21 2.06625 0.00064 0.01345 0.02163 0.03516 2.10141 D22 -2.24518 -0.00195 -0.11102 0.17646 0.06536 -2.17981 D23 0.85503 0.00223 -0.04137 0.24214 0.20091 1.05594 D24 1.75154 -0.00169 -0.11141 0.17798 0.06646 1.81800 D25 -1.43143 0.00249 -0.04175 0.24366 0.20200 -1.22943 D26 -0.49086 -0.00188 -0.10902 0.16984 0.06070 -0.43017 D27 2.60935 0.00230 -0.03936 0.23552 0.19624 2.80559 D28 -0.02049 0.00017 0.01466 0.01466 0.02929 0.00880 D29 3.10153 0.00037 0.01576 0.01692 0.03259 3.13412 D30 1.93800 0.00004 0.01407 0.01511 0.02917 1.96718 D31 -1.22317 0.00025 0.01517 0.01737 0.03248 -1.19069 D32 -2.14757 0.00038 0.01078 0.02288 0.03366 -2.11391 D33 0.97444 0.00058 0.01187 0.02514 0.03697 1.01141 D34 -3.12284 -0.00077 -0.03015 0.03177 0.00165 -3.12119 D35 0.03290 0.00055 0.02286 -0.02562 -0.00278 0.03012 D36 -3.09300 -0.00238 -0.03132 -0.03780 -0.06867 3.12152 D37 0.01025 0.00150 0.03352 0.02340 0.05646 0.06671 D38 1.07350 0.00012 -0.00042 0.00129 0.00087 1.07437 D39 -3.12934 -0.00007 -0.00119 0.00174 0.00054 -3.12879 D40 -1.04897 -0.00012 -0.00123 0.00114 -0.00009 -1.04906 D41 -0.94989 -0.00008 -0.00082 -0.00066 -0.00148 -0.95137 D42 1.17465 0.00004 -0.00056 -0.00001 -0.00057 1.17408 D43 -3.03051 -0.00020 0.00016 -0.00238 -0.00222 -3.03273 D44 0.02111 -0.00016 -0.01511 -0.01507 -0.03020 -0.00909 D45 -3.09754 -0.00041 -0.01630 -0.01790 -0.03414 -3.13167 D46 3.09130 0.00079 0.03995 -0.01061 0.02903 3.12033 D47 -0.02734 0.00054 0.03876 -0.01344 0.02509 -0.00225 Item Value Threshold Converged? Maximum Force 0.003805 0.000450 NO RMS Force 0.001000 0.000300 NO Maximum Displacement 0.454709 0.001800 NO RMS Displacement 0.103171 0.001200 NO Predicted change in Energy=-8.115430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427826 2.329533 0.063732 2 6 0 -0.853465 2.243343 0.138842 3 1 0 -2.839159 1.843832 -0.848302 4 1 0 -0.421382 1.708401 -0.737451 5 6 0 -3.234860 1.857227 1.249632 6 6 0 -0.176259 1.739766 1.388676 7 8 0 -4.020955 0.940753 1.283043 8 8 0 0.670162 2.284164 2.055517 9 8 0 -2.976616 2.635523 2.358802 10 8 0 -0.579411 0.447798 1.639860 11 6 0 -3.671970 2.270175 3.581505 12 1 0 -3.381283 1.258943 3.879118 13 1 0 -3.318675 3.025328 4.290814 14 1 0 -4.752381 2.331080 3.421633 15 6 0 -0.002593 -0.209778 2.800189 16 1 0 1.089764 -0.175716 2.744977 17 1 0 -0.361534 0.284001 3.706814 18 1 0 -0.386380 -1.231692 2.708212 19 6 0 -2.219875 3.837650 -0.071804 20 1 0 -2.957128 4.599564 -0.159804 21 6 0 -0.879660 3.764439 -0.019744 22 1 0 -0.053551 4.435654 -0.048204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578507 0.000000 3 H 1.112162 2.253230 0.000000 4 H 2.248003 1.113889 2.424103 0.000000 5 C 1.510211 2.655934 2.134968 3.447653 0.000000 6 C 2.678218 1.508072 3.479358 2.140440 3.064012 7 O 2.439977 3.610947 2.599005 4.198643 1.207885 8 O 3.683313 2.448826 4.576176 3.053464 4.010103 9 O 2.379526 3.096740 3.306234 4.120141 1.379381 10 O 3.072741 2.356298 3.639549 2.695496 3.031530 11 C 3.731775 4.449339 4.527530 5.434638 2.408157 12 H 4.075832 4.620451 4.794214 5.502338 2.700662 13 H 4.375610 4.891588 5.294939 5.950803 3.258876 14 H 4.084000 5.097643 4.704272 6.036825 2.691652 15 C 4.451747 3.718139 5.057164 4.045948 4.138151 16 H 5.083186 4.052150 5.694441 4.238014 5.007124 17 H 4.661095 4.100175 5.414866 4.667332 4.094970 18 H 4.882939 4.346918 5.303184 4.529676 4.447776 19 C 1.528408 2.110276 2.227503 2.865548 2.588139 20 H 2.341617 3.172754 2.842886 3.888767 3.095813 21 C 2.112521 1.529565 2.866160 2.225403 3.285687 22 H 3.175761 2.341169 3.888097 2.836947 4.295741 6 7 8 9 10 6 C 0.000000 7 O 3.928265 0.000000 8 O 1.207259 4.940451 0.000000 9 O 3.096050 2.262774 3.676198 0.000000 10 O 1.376519 3.494932 2.259744 3.324095 0.000000 11 C 4.160508 2.678074 4.602494 1.453272 4.081049 12 H 4.087256 2.692588 4.559693 2.090476 3.677324 13 H 4.466526 3.726304 4.632138 2.000406 4.601607 14 H 5.042168 2.653594 5.592178 2.091802 4.912753 15 C 2.413141 4.446650 2.688286 4.139490 1.453097 16 H 2.666728 5.431685 2.588905 4.958593 2.096712 17 H 2.743600 4.438170 2.791385 3.766357 2.084850 18 H 3.258049 4.467747 3.728744 4.667629 1.999831 19 C 3.272688 3.670356 3.910387 2.815246 4.136666 20 H 4.278957 4.074364 4.840037 3.193934 5.111701 21 C 2.564707 4.420203 2.983265 3.365881 3.720825 22 H 3.057367 5.452233 3.094885 4.192667 4.362233 11 12 13 14 15 11 C 0.000000 12 H 1.093464 0.000000 13 H 1.094620 1.814809 0.000000 14 H 1.093872 1.799634 1.814654 0.000000 15 C 4.497216 3.838850 4.866649 5.422420 0.000000 16 H 5.418143 4.830608 5.663094 6.393164 1.094281 17 H 3.862587 3.177905 4.074385 4.852978 1.092989 18 H 4.880657 4.067397 5.406034 5.680165 1.095473 19 C 4.232283 4.858845 4.571615 4.570278 5.435656 20 H 4.464801 5.258569 4.734653 4.603873 6.373430 21 C 4.795708 5.266569 5.007593 5.375459 4.951330 22 H 5.563905 6.048896 5.610448 6.208704 5.449402 16 17 18 19 20 16 H 0.000000 17 H 1.800760 0.000000 18 H 1.815334 1.815254 0.000000 19 C 5.915663 5.509973 6.065346 0.000000 20 H 6.900608 6.349167 6.988405 1.063860 0.000000 21 C 5.200686 5.125342 5.713702 1.343223 2.243418 22 H 5.511240 5.606356 6.310896 2.247471 2.910340 21 22 21 C 0.000000 22 H 1.064798 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 0.944329 1.044897 0.815402 2 6 0 -0.556695 1.421970 0.504873 3 1 0 1.242517 1.300694 1.855862 4 1 0 -1.063287 1.881254 1.384174 5 6 0 1.410230 -0.362591 0.527916 6 6 0 -1.487411 0.405032 -0.106588 7 8 0 1.810898 -1.178800 1.323062 8 8 0 -2.145061 0.499379 -1.114591 9 8 0 1.339315 -0.635577 -0.822321 10 8 0 -1.597644 -0.679480 0.733940 11 6 0 1.735956 -1.971740 -1.233833 12 1 0 1.076468 -2.708735 -0.767379 13 1 0 1.607496 -1.934021 -2.320235 14 1 0 2.777238 -2.149440 -0.949735 15 6 0 -2.481213 -1.753559 0.313047 16 1 0 -3.478764 -1.356352 0.101932 17 1 0 -2.060214 -2.237441 -0.571964 18 1 0 -2.479722 -2.416655 1.185034 19 6 0 1.301683 2.113601 -0.217168 20 1 0 2.266849 2.408860 -0.553436 21 6 0 0.025115 2.443465 -0.473705 22 1 0 -0.500608 3.121208 -1.104635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1020639 0.9129755 0.6539338 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 433.5773693621 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998610 0.006256 -0.001688 0.052314 Ang= 6.04 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) = -0.205566608658 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9948 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 -0.001878461 0.000137015 0.003840126 2 6 0.001083871 -0.000945801 -0.000290819 3 1 0.000140549 -0.000405251 -0.000166984 4 1 -0.000255505 -0.000505745 0.000694247 5 6 0.002782173 -0.000839467 0.002151923 6 6 0.002427771 0.001406929 -0.000821833 7 8 0.000725299 0.002194285 -0.000943100 8 8 -0.002256131 -0.000200258 -0.000598390 9 8 -0.000436605 -0.000989009 -0.002968967 10 8 -0.001951462 -0.000008113 -0.001393739 11 6 -0.000378608 -0.000126120 -0.000371996 12 1 0.000154224 -0.000411800 0.000095199 13 1 0.000321554 0.000362370 0.000028357 14 1 -0.000410774 0.000014903 0.000025911 15 6 0.000262197 0.000271474 -0.000186425 16 1 0.000292302 0.000135274 -0.000077871 17 1 -0.000160886 0.000197832 0.000451747 18 1 -0.000234842 0.000008712 -0.000153684 19 6 0.001801098 -0.000324915 -0.000087083 20 1 0.000095725 0.000138913 -0.000468159 21 6 -0.002025496 -0.000346076 0.001264132 22 1 -0.000097990 0.000234849 -0.000022593 ------------------------------------------------------------------- Cartesian Forces: Max 0.003840126 RMS 0.001111723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003637075 RMS 0.000835813 Search for a local minimum. Step number 14 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -6.61D-04 DEPred=-8.12D-04 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 4.57D-01 DXNew= 3.0000D-01 1.3724D+00 Trust test= 8.14D-01 RLast= 4.57D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 1 0 0 0 0 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00129 0.00230 0.00242 0.00338 0.00937 Eigenvalues --- 0.01130 0.01294 0.01295 0.02141 0.02762 Eigenvalues --- 0.03297 0.03575 0.03696 0.05433 0.06328 Eigenvalues --- 0.06978 0.07570 0.08814 0.10381 0.10399 Eigenvalues --- 0.10948 0.11021 0.11027 0.14587 0.15953 Eigenvalues --- 0.15981 0.15994 0.15997 0.16001 0.16022 Eigenvalues --- 0.16083 0.20075 0.23003 0.23338 0.24930 Eigenvalues --- 0.25001 0.25019 0.25593 0.25806 0.26302 Eigenvalues --- 0.28364 0.29041 0.32358 0.32604 0.34713 Eigenvalues --- 0.35395 0.36907 0.37190 0.37219 0.37227 Eigenvalues --- 0.37230 0.37231 0.37240 0.37727 0.40710 Eigenvalues --- 0.41268 0.54192 0.69500 0.80877 0.81253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.61743124D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57252 0.08134 0.34614 Iteration 1 RMS(Cart)= 0.03542046 RMS(Int)= 0.00062248 Iteration 2 RMS(Cart)= 0.00073787 RMS(Int)= 0.00010529 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00010529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98295 -0.00137 -0.00102 -0.00021 -0.00135 2.98160 R2 2.10168 0.00026 -0.00022 0.00079 0.00057 2.10225 R3 2.85388 -0.00309 -0.00298 -0.00439 -0.00737 2.84651 R4 2.88827 0.00000 0.00085 0.00028 0.00116 2.88944 R5 2.10495 -0.00040 0.00066 -0.00121 -0.00054 2.10440 R6 2.84984 -0.00364 -0.00644 -0.00266 -0.00910 2.84074 R7 2.89046 -0.00033 0.00058 0.00035 0.00091 2.89137 R8 2.28257 -0.00216 -0.00117 -0.00148 -0.00265 2.27993 R9 2.60665 -0.00336 -0.00343 -0.00346 -0.00689 2.59976 R10 2.28139 -0.00200 -0.00082 -0.00181 -0.00264 2.27875 R11 2.60124 -0.00029 -0.00122 0.00139 0.00017 2.60141 R12 2.74629 0.00000 0.00106 -0.00066 0.00040 2.74669 R13 2.74596 -0.00019 0.00100 -0.00117 -0.00017 2.74578 R14 2.06635 0.00045 0.00067 0.00040 0.00107 2.06742 R15 2.06853 0.00037 0.00047 0.00047 0.00093 2.06947 R16 2.06712 0.00040 0.00059 0.00044 0.00103 2.06815 R17 2.06789 0.00030 0.00065 0.00021 0.00086 2.06875 R18 2.06545 0.00052 0.00070 0.00043 0.00113 2.06658 R19 2.07014 0.00009 0.00035 0.00018 0.00053 2.07067 R20 2.01040 0.00007 0.00030 0.00024 0.00055 2.01095 R21 2.53832 -0.00161 -0.00287 0.00219 -0.00057 2.53776 R22 2.01218 0.00007 0.00031 0.00025 0.00055 2.01273 A1 1.96498 -0.00021 0.00008 -0.00121 -0.00114 1.96384 A2 2.06979 -0.00010 -0.00226 -0.00331 -0.00555 2.06424 A3 1.49311 -0.00017 -0.00039 0.00058 0.00020 1.49331 A4 1.88571 0.00010 0.00079 -0.00063 0.00014 1.88584 A5 1.99163 -0.00005 0.00423 -0.00226 0.00197 1.99359 A6 2.03860 0.00038 -0.00251 0.00686 0.00436 2.04297 A7 1.95592 0.00046 0.00001 0.00119 0.00121 1.95713 A8 2.10081 -0.00125 0.00356 -0.01527 -0.01171 2.08910 A9 1.49441 0.00008 -0.00022 0.00039 0.00011 1.49452 A10 1.89381 0.00022 -0.00252 0.00494 0.00237 1.89618 A11 1.98522 0.00044 -0.00253 0.01043 0.00791 1.99313 A12 2.01052 0.00007 0.00209 -0.00181 0.00029 2.01081 A13 2.22281 -0.00055 -0.00045 0.00008 0.00005 2.22287 A14 1.93363 -0.00035 -0.00438 0.00028 -0.00367 1.92995 A15 2.12670 0.00089 0.00273 -0.00032 0.00283 2.12953 A16 2.24213 0.00106 -0.00273 0.00885 0.00618 2.24831 A17 1.91041 -0.00268 -0.00076 -0.00947 -0.01017 1.90024 A18 2.12679 0.00170 0.00398 0.00219 0.00623 2.13302 A19 2.03209 -0.00031 -0.00020 -0.00011 -0.00031 2.03178 A20 2.04226 -0.00127 -0.00084 -0.00241 -0.00326 2.03900 A21 1.91164 -0.00002 -0.00108 0.00110 0.00002 1.91166 A22 1.78987 -0.00053 -0.00182 -0.00099 -0.00281 1.78706 A23 1.91307 0.00024 0.00008 0.00084 0.00092 1.91398 A24 1.95608 0.00011 0.00096 -0.00043 0.00052 1.95661 A25 1.93247 0.00004 0.00060 -0.00013 0.00047 1.93294 A26 1.95528 0.00012 0.00102 -0.00035 0.00067 1.95595 A27 1.91972 -0.00012 -0.00096 0.00062 -0.00034 1.91938 A28 1.90452 0.00012 -0.00047 0.00057 0.00010 1.90462 A29 1.78855 -0.00037 -0.00218 0.00003 -0.00215 1.78640 A30 1.93437 0.00004 0.00055 -0.00014 0.00041 1.93478 A31 1.95468 0.00024 0.00059 0.00064 0.00123 1.95591 A32 1.95630 0.00005 0.00217 -0.00165 0.00052 1.95682 A33 2.23918 0.00015 -0.00240 0.00173 -0.00112 2.23806 A34 1.64941 0.00007 0.00029 -0.00044 -0.00032 1.64909 A35 2.39453 -0.00022 0.00183 -0.00078 0.00060 2.39513 A36 1.64618 0.00002 0.00030 -0.00027 -0.00002 1.64616 A37 2.23491 0.00024 -0.00248 0.00199 -0.00074 2.23417 A38 2.40194 -0.00027 0.00217 -0.00112 0.00079 2.40274 D1 -0.00043 -0.00024 0.01017 0.00013 0.01031 0.00988 D2 -2.25859 0.00018 0.01045 0.00661 0.01705 -2.24154 D3 1.98706 0.00031 0.00735 0.01171 0.01904 2.00611 D4 2.22483 -0.00041 0.00930 -0.00513 0.00418 2.22901 D5 -0.03333 0.00002 0.00957 0.00135 0.01092 -0.02241 D6 -2.07087 0.00015 0.00648 0.00644 0.01292 -2.05795 D7 -1.99523 -0.00009 0.00573 0.00246 0.00820 -1.98702 D8 2.02980 0.00034 0.00600 0.00894 0.01494 2.04474 D9 -0.00774 0.00047 0.00290 0.01404 0.01694 0.00920 D10 -2.04061 -0.00047 0.02480 -0.02142 0.00335 -2.03727 D11 1.11136 0.00052 0.06224 -0.02569 0.03655 1.14791 D12 0.22148 -0.00076 0.02371 -0.02666 -0.00296 0.21852 D13 -2.90973 0.00023 0.06115 -0.03093 0.03024 -2.87949 D14 2.49453 -0.00043 0.02827 -0.02457 0.00370 2.49823 D15 -0.63668 0.00056 0.06571 -0.02884 0.03690 -0.59978 D16 -3.12224 -0.00021 -0.01128 -0.05826 -0.06957 3.09138 D17 0.00881 -0.00053 -0.00330 -0.01600 -0.01930 -0.01049 D18 1.19255 0.00011 -0.01163 -0.05696 -0.06861 1.12395 D19 -1.95958 -0.00021 -0.00366 -0.01470 -0.01834 -1.97791 D20 -1.02965 -0.00033 -0.01455 -0.06034 -0.07491 -1.10455 D21 2.10141 -0.00065 -0.00657 -0.01807 -0.02464 2.07677 D22 -2.17981 0.00063 -0.09775 0.14970 0.05200 -2.12782 D23 1.05594 -0.00040 -0.11189 0.13064 0.01877 1.07471 D24 1.81800 0.00090 -0.09846 0.15718 0.05873 1.87673 D25 -1.22943 -0.00012 -0.11260 0.13812 0.02550 -1.20393 D26 -0.43017 0.00005 -0.09449 0.14005 0.04554 -0.38463 D27 2.80559 -0.00097 -0.10864 0.12100 0.01232 2.81790 D28 0.00880 -0.00052 -0.00330 -0.01598 -0.01928 -0.01048 D29 3.13412 -0.00044 -0.00402 0.01569 0.01163 -3.13744 D30 1.96718 0.00006 -0.00362 -0.01348 -0.01711 1.95007 D31 -1.19069 0.00014 -0.00435 0.01818 0.01379 -1.17689 D32 -2.11391 0.00082 -0.00762 0.00134 -0.00625 -2.12016 D33 1.01141 0.00090 -0.00834 0.03300 0.02465 1.03606 D34 -3.12119 -0.00062 -0.01966 0.00405 -0.01557 -3.13675 D35 0.03012 0.00031 0.01556 0.00005 0.01557 0.04569 D36 3.12152 0.00048 0.00966 0.00930 0.01891 3.14043 D37 0.06671 -0.00044 -0.00306 -0.00874 -0.01176 0.05495 D38 1.07437 0.00009 -0.00064 0.00075 0.00011 1.07448 D39 -3.12879 -0.00007 -0.00098 0.00022 -0.00076 -3.12956 D40 -1.04906 -0.00010 -0.00073 -0.00034 -0.00107 -1.05013 D41 -0.95137 -0.00002 0.00012 -0.00103 -0.00091 -0.95228 D42 1.17408 0.00004 -0.00011 -0.00045 -0.00055 1.17352 D43 -3.03273 -0.00005 0.00105 -0.00208 -0.00103 -3.03376 D44 -0.00909 0.00055 0.00341 0.01651 0.01990 0.01081 D45 -3.13167 0.00044 0.00434 -0.02054 -0.01623 3.13529 D46 3.12033 0.00018 0.01271 0.06535 0.07804 -3.08482 D47 -0.00225 0.00007 0.01365 0.02830 0.04191 0.03966 Item Value Threshold Converged? Maximum Force 0.003637 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.115362 0.001800 NO RMS Displacement 0.035450 0.001200 NO Predicted change in Energy=-2.797525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.419910 2.320033 0.079189 2 6 0 -0.845125 2.248474 0.145254 3 1 0 -2.831356 1.823128 -0.827109 4 1 0 -0.411844 1.720088 -0.734055 5 6 0 -3.206502 1.841746 1.271447 6 6 0 -0.174360 1.739155 1.390423 7 8 0 -3.978437 0.915585 1.315609 8 8 0 0.628698 2.294948 2.097742 9 8 0 -2.978297 2.653412 2.358534 10 8 0 -0.561081 0.435205 1.603052 11 6 0 -3.673385 2.301362 3.585534 12 1 0 -3.357883 1.305949 3.911908 13 1 0 -3.343547 3.085107 4.275625 14 1 0 -4.754451 2.329761 3.417499 15 6 0 -0.008131 -0.230742 2.770092 16 1 0 1.084966 -0.174329 2.749917 17 1 0 -0.405671 0.240353 3.673399 18 1 0 -0.369649 -1.257808 2.647165 19 6 0 -2.226624 3.829803 -0.066242 20 1 0 -2.969400 4.577806 -0.211822 21 6 0 -0.886803 3.771400 0.003835 22 1 0 -0.066245 4.449552 -0.030941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577793 0.000000 3 H 1.112465 2.252004 0.000000 4 H 2.248027 1.113602 2.423492 0.000000 5 C 1.506308 2.647610 2.131904 3.441939 0.000000 6 C 2.664441 1.503255 3.461809 2.137795 3.036208 7 O 2.435203 3.600551 2.594353 4.191531 1.206485 8 O 3.656391 2.446737 4.555145 3.071200 3.949293 9 O 2.370306 3.100484 3.295343 4.125758 1.375732 10 O 3.054501 2.343885 3.603631 2.671191 3.014393 11 C 3.723708 4.453916 4.517647 5.443746 2.405042 12 H 4.074052 4.624931 4.796143 5.516850 2.698524 13 H 4.364461 4.899187 5.281366 5.962806 3.254200 14 H 4.073634 5.098727 4.687395 6.038653 2.690696 15 C 4.423132 3.706326 5.012868 4.030853 4.095208 16 H 5.063475 4.047159 5.667674 4.238787 4.966601 17 H 4.615254 4.083317 5.351980 4.649226 4.022249 18 H 4.857881 4.333549 5.255734 4.505807 4.421263 19 C 1.529025 2.110420 2.229656 2.861870 2.588811 20 H 2.341830 3.172670 2.825931 3.870448 3.121270 21 C 2.112477 1.530045 2.875329 2.231131 3.272828 22 H 3.175960 2.341462 3.895874 2.839680 4.284633 6 7 8 9 10 6 C 0.000000 7 O 3.892925 0.000000 8 O 1.205864 4.872377 0.000000 9 O 3.104056 2.260091 3.634132 0.000000 10 O 1.376608 3.462904 2.262506 3.366619 0.000000 11 C 4.168664 2.676937 4.552085 1.453483 4.135119 12 H 4.084161 2.697821 4.490227 2.091103 3.729761 13 H 4.492185 3.724460 4.598506 1.998751 4.680464 14 H 5.043321 2.649534 5.542676 2.093055 4.946303 15 C 2.410729 4.380973 2.690114 4.160482 1.453006 16 H 2.663747 5.374309 2.594386 4.965823 2.096736 17 H 2.740783 4.333563 2.788184 3.764323 2.085296 18 H 3.255660 4.418147 3.731036 4.710200 1.998277 19 C 3.271769 3.670290 3.897624 2.797937 4.133264 20 H 4.293876 4.094272 4.846838 3.210935 5.123954 21 C 2.561292 4.408472 2.976760 3.341983 3.713998 22 H 3.062387 5.441265 3.107500 4.173219 4.362313 11 12 13 14 15 11 C 0.000000 12 H 1.094033 0.000000 13 H 1.095114 1.816011 0.000000 14 H 1.094416 1.800842 1.815923 0.000000 15 C 4.528862 3.858239 4.938268 5.431655 0.000000 16 H 5.428554 4.824972 5.706438 6.388656 1.094737 17 H 3.864380 3.147688 4.133572 4.831459 1.093587 18 H 4.945998 4.135452 5.509706 5.717565 1.095751 19 C 4.214821 4.845128 4.544656 4.558123 5.427204 20 H 4.483046 5.278363 4.743977 4.627319 6.386162 21 C 4.770179 5.240011 4.975417 5.356316 4.943823 22 H 5.541215 6.021892 5.581123 6.193911 5.454752 16 17 18 19 20 16 H 0.000000 17 H 1.801882 0.000000 18 H 1.816697 1.816298 0.000000 19 C 5.910199 5.494082 6.057617 0.000000 20 H 6.913216 6.362479 6.999064 1.064151 0.000000 21 C 5.195922 5.115220 5.705047 1.342923 2.243659 22 H 5.517131 5.617357 6.311756 2.247793 2.911611 21 22 21 C 0.000000 22 H 1.065090 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 0.931723 1.021013 0.834742 2 6 0 -0.554101 1.429920 0.496284 3 1 0 1.209963 1.257746 1.885513 4 1 0 -1.069495 1.896340 1.366302 5 6 0 1.367022 -0.391313 0.543517 6 6 0 -1.479890 0.423160 -0.127514 7 8 0 1.728385 -1.224554 1.337705 8 8 0 -2.078796 0.492290 -1.171852 9 8 0 1.358773 -0.630219 -0.811287 10 8 0 -1.631070 -0.638013 0.736259 11 6 0 1.753662 -1.963262 -1.235166 12 1 0 1.059493 -2.699777 -0.819733 13 1 0 1.678278 -1.895098 -2.325554 14 1 0 2.777359 -2.166313 -0.905680 15 6 0 -2.499499 -1.718786 0.301534 16 1 0 -3.484968 -1.322830 0.035979 17 1 0 -2.040765 -2.225837 -0.551926 18 1 0 -2.538943 -2.359456 1.189597 19 6 0 1.332130 2.094842 -0.177425 20 1 0 2.310995 2.414432 -0.445944 21 6 0 0.067628 2.434040 -0.476461 22 1 0 -0.432306 3.127072 -1.112220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1027871 0.9170271 0.6610345 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 434.1247746828 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.001718 0.008957 0.005741 Ang= -1.23 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) = -0.205661976725 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9948 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 -0.000145702 -0.000035421 0.000531220 2 6 0.000690617 0.000589590 -0.000777803 3 1 0.000016347 -0.000139369 -0.000302775 4 1 -0.000271002 0.000247719 0.000245292 5 6 0.000083698 0.001778514 0.000618584 6 6 0.000495362 0.001304127 0.001348914 7 8 -0.000448563 -0.001041488 -0.000356595 8 8 -0.000100734 -0.000470102 0.000023664 9 8 0.000196626 -0.000488481 -0.000035197 10 8 -0.000423215 -0.000574448 -0.000318001 11 6 -0.000173187 -0.000007275 0.000091212 12 1 0.000028424 -0.000053559 0.000054654 13 1 0.000121653 0.000139378 0.000112159 14 1 -0.000073907 0.000004508 -0.000016910 15 6 0.000183188 -0.000183494 -0.000205616 16 1 0.000003890 0.000035098 0.000010027 17 1 -0.000057025 0.000014401 0.000189191 18 1 -0.000056338 -0.000003016 0.000127674 19 6 0.001375524 -0.000791888 -0.002090923 20 1 0.000107949 0.000257743 0.001708273 21 6 -0.001223136 -0.000803222 -0.001844983 22 1 -0.000330468 0.000220685 0.000887940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002090923 RMS 0.000657574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228874 RMS 0.000347029 Search for a local minimum. Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -9.54D-05 DEPred=-2.80D-04 R= 3.41D-01 Trust test= 3.41D-01 RLast= 2.07D-01 DXMaxT set to 3.00D-01 ITU= 0 1 -1 1 0 0 0 0 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00112 0.00229 0.00304 0.00709 0.00939 Eigenvalues --- 0.01123 0.01293 0.01295 0.02157 0.02759 Eigenvalues --- 0.03295 0.03392 0.03723 0.05511 0.06350 Eigenvalues --- 0.06897 0.07598 0.08736 0.10375 0.10398 Eigenvalues --- 0.10965 0.11028 0.11049 0.14620 0.15937 Eigenvalues --- 0.15974 0.15979 0.15996 0.16006 0.16021 Eigenvalues --- 0.16060 0.20024 0.22382 0.23402 0.24416 Eigenvalues --- 0.24981 0.25187 0.25624 0.25796 0.26477 Eigenvalues --- 0.28574 0.29669 0.32399 0.32628 0.34978 Eigenvalues --- 0.35310 0.36956 0.37195 0.37222 0.37228 Eigenvalues --- 0.37230 0.37234 0.37241 0.37735 0.40798 Eigenvalues --- 0.41285 0.54354 0.70088 0.80445 0.81817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-4.28642443D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47875 0.35415 -0.02162 0.18872 Iteration 1 RMS(Cart)= 0.03110031 RMS(Int)= 0.00036970 Iteration 2 RMS(Cart)= 0.00056319 RMS(Int)= 0.00014074 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00014074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98160 0.00011 0.00059 0.00211 0.00253 2.98413 R2 2.10225 0.00030 -0.00039 0.00103 0.00064 2.10290 R3 2.84651 0.00040 0.00223 -0.00525 -0.00302 2.84349 R4 2.88944 -0.00038 -0.00018 -0.00034 -0.00053 2.88891 R5 2.10440 -0.00042 0.00061 -0.00159 -0.00097 2.10343 R6 2.84074 0.00095 0.00152 -0.00375 -0.00223 2.83851 R7 2.89137 -0.00056 -0.00012 -0.00018 -0.00026 2.89111 R8 2.27993 0.00107 0.00064 -0.00201 -0.00136 2.27856 R9 2.59976 -0.00006 0.00167 -0.00612 -0.00445 2.59531 R10 2.27875 -0.00027 0.00086 -0.00266 -0.00180 2.27696 R11 2.60141 0.00074 -0.00066 0.00135 0.00068 2.60209 R12 2.74669 0.00023 0.00028 0.00002 0.00030 2.74698 R13 2.74578 0.00019 0.00057 -0.00039 0.00018 2.74597 R14 2.06742 0.00007 -0.00020 0.00106 0.00086 2.06829 R15 2.06947 0.00021 -0.00024 0.00102 0.00079 2.07025 R16 2.06815 0.00008 -0.00021 0.00101 0.00080 2.06895 R17 2.06875 0.00001 -0.00010 0.00075 0.00065 2.06940 R18 2.06658 0.00018 -0.00021 0.00121 0.00101 2.06759 R19 2.07067 0.00001 -0.00008 0.00046 0.00038 2.07105 R20 2.01095 -0.00013 -0.00012 0.00025 0.00013 2.01108 R21 2.53776 -0.00123 -0.00076 -0.00060 -0.00119 2.53657 R22 2.01273 -0.00014 -0.00012 0.00024 0.00012 2.01285 A1 1.96384 0.00026 0.00062 -0.00075 -0.00014 1.96369 A2 2.06424 -0.00003 0.00195 -0.00033 0.00161 2.06585 A3 1.49331 -0.00033 -0.00028 -0.00033 -0.00056 1.49276 A4 1.88584 -0.00011 0.00016 -0.00146 -0.00128 1.88456 A5 1.99359 0.00003 0.00106 -0.00023 0.00082 1.99442 A6 2.04297 0.00017 -0.00348 0.00340 -0.00011 2.04285 A7 1.95713 0.00019 -0.00066 0.00198 0.00132 1.95845 A8 2.08910 -0.00054 0.00783 -0.01278 -0.00499 2.08411 A9 1.49452 -0.00015 -0.00018 -0.00065 -0.00072 1.49381 A10 1.89618 0.00019 -0.00244 0.00244 0.00004 1.89622 A11 1.99313 -0.00008 -0.00517 0.00844 0.00325 1.99638 A12 2.01081 0.00032 0.00073 0.00056 0.00128 2.01208 A13 2.22287 -0.00078 -0.00019 -0.00138 -0.00138 2.22149 A14 1.92995 0.00051 -0.00031 -0.00012 -0.00023 1.92972 A15 2.12953 0.00029 -0.00023 0.00132 0.00129 2.13082 A16 2.24831 0.00088 -0.00447 0.00759 0.00308 2.25139 A17 1.90024 -0.00089 0.00468 -0.01069 -0.00605 1.89419 A18 2.13302 0.00000 -0.00131 0.00289 0.00155 2.13457 A19 2.03178 0.00049 -0.00007 0.00016 0.00009 2.03187 A20 2.03900 0.00001 0.00121 -0.00315 -0.00194 2.03706 A21 1.91166 0.00004 -0.00053 0.00100 0.00047 1.91214 A22 1.78706 -0.00008 0.00046 -0.00249 -0.00203 1.78503 A23 1.91398 0.00001 -0.00038 0.00107 0.00069 1.91467 A24 1.95661 -0.00003 0.00021 -0.00014 0.00007 1.95668 A25 1.93294 0.00001 0.00007 0.00026 0.00032 1.93326 A26 1.95595 0.00004 0.00016 0.00020 0.00036 1.95630 A27 1.91938 -0.00003 -0.00024 0.00041 0.00018 1.91955 A28 1.90462 0.00007 -0.00028 0.00061 0.00033 1.90495 A29 1.78640 0.00012 -0.00004 -0.00111 -0.00115 1.78525 A30 1.93478 -0.00004 0.00007 0.00000 0.00007 1.93485 A31 1.95591 0.00003 -0.00034 0.00115 0.00081 1.95672 A32 1.95682 -0.00014 0.00080 -0.00111 -0.00031 1.95651 A33 2.23806 0.00007 -0.00056 0.00153 0.00039 2.23845 A34 1.64909 0.00028 0.00033 0.00034 0.00070 1.64979 A35 2.39513 -0.00033 0.00066 -0.00033 -0.00026 2.39487 A36 1.64616 0.00021 0.00016 0.00058 0.00067 1.64682 A37 2.23417 0.00019 -0.00084 0.00158 -0.00004 2.23413 A38 2.40274 -0.00039 0.00066 -0.00146 -0.00156 2.40117 D1 0.00988 -0.00003 -0.00210 -0.00685 -0.00896 0.00092 D2 -2.24154 0.00001 -0.00548 -0.00006 -0.00552 -2.24706 D3 2.00611 -0.00016 -0.00785 0.00223 -0.00560 2.00051 D4 2.22901 0.00005 0.00058 -0.01005 -0.00949 2.21952 D5 -0.02241 0.00009 -0.00279 -0.00326 -0.00605 -0.02846 D6 -2.05795 -0.00009 -0.00516 -0.00097 -0.00612 -2.06407 D7 -1.98702 0.00005 -0.00320 -0.00638 -0.00961 -1.99663 D8 2.04474 0.00009 -0.00657 0.00041 -0.00617 2.03858 D9 0.00920 -0.00008 -0.00894 0.00270 -0.00624 0.00296 D10 -2.03727 -0.00013 0.00627 -0.01134 -0.00505 -2.04231 D11 1.14791 -0.00043 0.00907 -0.00648 0.00261 1.15052 D12 0.21852 0.00011 0.00901 -0.01410 -0.00510 0.21342 D13 -2.87949 -0.00019 0.01180 -0.00925 0.00256 -2.87693 D14 2.49823 0.00020 0.00765 -0.01287 -0.00525 2.49298 D15 -0.59978 -0.00009 0.01044 -0.00802 0.00241 -0.59737 D16 3.09138 0.00068 0.02867 0.03048 0.05914 -3.13266 D17 -0.01049 0.00009 0.01019 -0.00307 0.00711 -0.00337 D18 1.12395 0.00054 0.02800 0.03148 0.05947 1.18342 D19 -1.97791 -0.00004 0.00952 -0.00207 0.00744 -1.97048 D20 -1.10455 0.00050 0.03006 0.03060 0.06066 -1.04389 D21 2.07677 -0.00009 0.01158 -0.00295 0.00863 2.08540 D22 -2.12782 0.00003 -0.07608 0.10169 0.02557 -2.10224 D23 1.07471 0.00014 -0.05754 0.10557 0.04803 1.12274 D24 1.87673 0.00004 -0.07991 0.10813 0.02821 1.90494 D25 -1.20393 0.00016 -0.06136 0.11201 0.05066 -1.15327 D26 -0.38463 -0.00027 -0.07125 0.09385 0.02262 -0.36201 D27 2.81790 -0.00016 -0.05270 0.09773 0.04507 2.86297 D28 -0.01048 0.00009 0.01018 -0.00307 0.00711 -0.00337 D29 -3.13744 -0.00052 -0.00610 -0.04402 -0.05019 3.09556 D30 1.95007 0.00022 0.00887 -0.00033 0.00857 1.95864 D31 -1.17689 -0.00038 -0.00742 -0.04128 -0.04872 -1.22561 D32 -2.12016 0.00071 0.00133 0.01148 0.01282 -2.10734 D33 1.03606 0.00010 -0.01496 -0.02947 -0.04447 0.99159 D34 -3.13675 0.00003 -0.00250 -0.01279 -0.01527 3.13116 D35 0.04569 -0.00021 0.00018 -0.00817 -0.00800 0.03769 D36 3.14043 -0.00012 -0.00912 -0.00460 -0.01368 3.12675 D37 0.05495 -0.00005 0.00819 -0.00127 0.00687 0.06182 D38 1.07448 0.00002 -0.00035 0.00043 0.00008 1.07456 D39 -3.12956 -0.00003 -0.00010 -0.00060 -0.00070 -3.13026 D40 -1.05013 -0.00003 0.00015 -0.00121 -0.00106 -1.05119 D41 -0.95228 0.00001 0.00044 -0.00189 -0.00145 -0.95373 D42 1.17352 -0.00002 0.00019 -0.00124 -0.00104 1.17248 D43 -3.03376 -0.00008 0.00096 -0.00281 -0.00185 -3.03561 D44 0.01081 -0.00009 -0.01051 0.00318 -0.00733 0.00348 D45 3.13529 0.00063 0.00857 0.05114 0.05962 -3.08828 D46 -3.08482 -0.00079 -0.03183 -0.03572 -0.06752 3.13085 D47 0.03966 -0.00007 -0.01275 0.01224 -0.00056 0.03909 Item Value Threshold Converged? Maximum Force 0.001229 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.128283 0.001800 NO RMS Displacement 0.031171 0.001200 NO Predicted change in Energy=-1.546665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.423310 2.313376 0.084312 2 6 0 -0.847388 2.237520 0.150484 3 1 0 -2.836423 1.812114 -0.819242 4 1 0 -0.415308 1.695139 -0.720200 5 6 0 -3.212250 1.844885 1.276890 6 6 0 -0.184825 1.739766 1.403274 7 8 0 -3.990383 0.924930 1.322270 8 8 0 0.599552 2.305228 2.122177 9 8 0 -2.985304 2.662399 2.356860 10 8 0 -0.534488 0.420927 1.588864 11 6 0 -3.698524 2.331646 3.579557 12 1 0 -3.400338 1.334919 3.919449 13 1 0 -3.363589 3.118229 4.264606 14 1 0 -4.777759 2.373934 3.400289 15 6 0 0.029191 -0.247211 2.749625 16 1 0 1.120607 -0.158289 2.739277 17 1 0 -0.389276 0.196995 3.657737 18 1 0 -0.301765 -1.282161 2.606591 19 6 0 -2.224860 3.821404 -0.069084 20 1 0 -2.967640 4.576895 -0.169465 21 6 0 -0.885404 3.758672 -0.008484 22 1 0 -0.065554 4.438671 -0.009730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579134 0.000000 3 H 1.112806 2.253353 0.000000 4 H 2.249784 1.113086 2.425962 0.000000 5 C 1.504710 2.648684 2.129810 3.440011 0.000000 6 C 2.660734 1.502076 3.460605 2.136412 3.031885 7 O 2.432291 3.601998 2.589362 4.188802 1.205764 8 O 3.645635 2.446588 4.549839 3.079165 3.931445 9 O 2.366881 3.101500 3.291318 4.124169 1.373378 10 O 3.068011 2.338130 3.610164 2.639999 3.048835 11 C 3.720650 4.460536 4.512490 5.447252 2.403263 12 H 4.076793 4.640835 4.795927 5.528699 2.697881 13 H 4.359676 4.902339 5.275354 5.963710 3.251270 14 H 4.067284 5.101731 4.678554 6.039053 2.690638 15 C 4.435680 3.701056 5.018902 4.001248 4.129498 16 H 5.071224 4.039153 5.674825 4.214524 4.992487 17 H 4.624471 4.083434 5.351681 4.627251 4.043904 18 H 4.877575 4.326468 5.266438 4.465954 4.474086 19 C 1.528745 2.110528 2.230245 2.866955 2.587124 20 H 2.341840 3.173407 2.843139 3.888730 3.100912 21 C 2.112498 1.529909 2.872785 2.232868 3.275513 22 H 3.175647 2.341367 3.902797 2.855532 4.276074 6 7 8 9 10 6 C 0.000000 7 O 3.892658 0.000000 8 O 1.204914 4.859277 0.000000 9 O 3.098913 2.258176 3.610241 0.000000 10 O 1.376968 3.502614 2.262976 3.408888 0.000000 11 C 4.175238 2.675701 4.538514 1.453640 4.198194 12 H 4.102994 2.694733 4.491192 2.091923 3.805274 13 H 4.493543 3.723006 4.577932 1.997593 4.736966 14 H 5.048294 2.652873 5.527545 2.094003 5.010074 15 C 2.409676 4.423599 2.689600 4.208001 1.453103 16 H 2.663018 5.413270 2.592533 4.996102 2.097208 17 H 2.739442 4.353420 2.789332 3.809181 2.086017 18 H 3.254795 4.486272 3.730468 4.777374 1.997608 19 C 3.265394 3.666401 3.883003 2.794060 4.143596 20 H 4.273976 4.075307 4.810088 3.169846 5.126794 21 C 2.561222 4.409297 2.976123 3.347574 3.716881 22 H 3.048754 5.433680 3.088523 4.157022 4.349445 11 12 13 14 15 11 C 0.000000 12 H 1.094489 0.000000 13 H 1.095530 1.816777 0.000000 14 H 1.094839 1.801768 1.816836 0.000000 15 C 4.608161 3.953896 5.013213 5.513667 0.000000 16 H 5.489069 4.905244 5.759359 6.452891 1.095081 17 H 3.938778 3.229529 4.212890 4.905520 1.094121 18 H 5.054131 4.263081 5.611347 5.833653 1.095953 19 C 4.207569 4.844868 4.535640 4.544118 5.438703 20 H 4.430632 5.236111 4.684600 4.568667 6.385458 21 C 4.777456 5.256247 4.981052 5.356087 4.948813 22 H 5.524582 6.016021 5.557927 6.172215 5.438796 16 17 18 19 20 16 H 0.000000 17 H 1.802649 0.000000 18 H 1.817646 1.816719 0.000000 19 C 5.909060 5.513157 6.074859 0.000000 20 H 6.899022 6.362308 7.010130 1.064220 0.000000 21 C 5.188146 5.135452 5.708700 1.342293 2.243013 22 H 5.485988 5.616665 6.295145 2.246584 2.909763 21 22 21 C 0.000000 22 H 1.065154 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 0.920510 1.016475 0.843161 2 6 0 -0.565778 1.419448 0.493557 3 1 0 1.188560 1.250311 1.897584 4 1 0 -1.094790 1.871069 1.362548 5 6 0 1.367152 -0.390510 0.551514 6 6 0 -1.472615 0.408504 -0.148216 7 8 0 1.731127 -1.220855 1.346445 8 8 0 -2.042476 0.466100 -1.208291 9 8 0 1.375426 -0.623253 -0.801974 10 8 0 -1.666733 -0.628945 0.736125 11 6 0 1.801975 -1.945935 -1.228164 12 1 0 1.119960 -2.699423 -0.821940 13 1 0 1.732955 -1.872654 -2.319060 14 1 0 2.827668 -2.129159 -0.891929 15 6 0 -2.539202 -1.705528 0.298774 16 1 0 -3.510053 -1.300322 -0.005295 17 1 0 -2.063189 -2.239243 -0.529273 18 1 0 -2.614629 -2.325153 1.199600 19 6 0 1.322937 2.095959 -0.161740 20 1 0 2.302447 2.388398 -0.457719 21 6 0 0.059952 2.436306 -0.463042 22 1 0 -0.437273 3.103495 -1.128007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1075571 0.9059211 0.6593433 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 433.8650200023 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000380 0.004879 -0.001290 Ang= 0.58 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) = -0.205695986725 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9948 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 0.001034530 -0.000106252 -0.001137800 2 6 -0.000895192 0.001094054 -0.002348157 3 1 0.000186500 -0.000060944 -0.000352926 4 1 -0.000245809 0.000214883 -0.000009818 5 6 -0.000180396 0.002135688 -0.000411292 6 6 0.001535872 -0.000029477 -0.000473263 7 8 -0.001340599 -0.002541659 -0.000097364 8 8 0.000147779 0.000353302 0.001399400 9 8 0.000300426 0.000319982 0.001454399 10 8 -0.000467628 -0.000465676 0.000648641 11 6 -0.000013284 0.000079956 0.000489480 12 1 -0.000053179 0.000157564 -0.000034131 13 1 -0.000018519 -0.000033176 0.000149617 14 1 0.000216912 -0.000007623 -0.000049601 15 6 -0.000068195 -0.000308167 -0.000076664 16 1 -0.000208513 0.000011066 -0.000015547 17 1 0.000060523 -0.000125291 -0.000035462 18 1 0.000064364 0.000039864 0.000251246 19 6 0.000495681 -0.000261399 0.000321979 20 1 0.000185513 0.000004802 -0.000315873 21 6 -0.000598374 -0.000496577 0.001774652 22 1 -0.000138411 0.000025082 -0.001131517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002541659 RMS 0.000751098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002800679 RMS 0.000525643 Search for a local minimum. Step number 16 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -3.40D-05 DEPred=-1.55D-04 R= 2.20D-01 Trust test= 2.20D-01 RLast= 1.91D-01 DXMaxT set to 3.00D-01 ITU= 0 0 1 -1 1 0 0 0 0 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00100 0.00251 0.00372 0.00929 0.01108 Eigenvalues --- 0.01182 0.01291 0.01295 0.02151 0.03020 Eigenvalues --- 0.03301 0.03458 0.03917 0.05527 0.06319 Eigenvalues --- 0.06848 0.07631 0.08567 0.10365 0.10395 Eigenvalues --- 0.10839 0.11031 0.11047 0.14612 0.15912 Eigenvalues --- 0.15961 0.15984 0.15992 0.16009 0.16016 Eigenvalues --- 0.16103 0.19763 0.21467 0.23562 0.24131 Eigenvalues --- 0.24976 0.25227 0.25599 0.25807 0.26845 Eigenvalues --- 0.28785 0.30509 0.32434 0.32647 0.35005 Eigenvalues --- 0.36595 0.37162 0.37197 0.37226 0.37228 Eigenvalues --- 0.37230 0.37241 0.37411 0.39204 0.41020 Eigenvalues --- 0.42192 0.54716 0.70173 0.80663 0.85588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.18371300D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52385 0.37140 0.12285 0.02910 -0.04719 Iteration 1 RMS(Cart)= 0.02132835 RMS(Int)= 0.00016585 Iteration 2 RMS(Cart)= 0.00018480 RMS(Int)= 0.00004338 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98413 -0.00024 -0.00120 0.00024 -0.00094 2.98319 R2 2.10290 0.00024 -0.00035 0.00100 0.00064 2.10354 R3 2.84349 0.00173 0.00261 -0.00056 0.00205 2.84554 R4 2.88891 -0.00022 0.00004 -0.00119 -0.00121 2.88769 R5 2.10343 -0.00019 0.00045 -0.00138 -0.00093 2.10249 R6 2.83851 0.00206 0.00272 0.00087 0.00359 2.84210 R7 2.89111 -0.00055 -0.00008 -0.00209 -0.00211 2.88900 R8 2.27856 0.00280 0.00114 0.00109 0.00224 2.28080 R9 2.59531 0.00196 0.00334 -0.00126 0.00208 2.59739 R10 2.27696 0.00110 0.00128 -0.00038 0.00090 2.27785 R11 2.60209 0.00107 -0.00023 0.00132 0.00109 2.60318 R12 2.74698 0.00036 -0.00027 0.00024 -0.00003 2.74695 R13 2.74597 0.00022 -0.00017 0.00029 0.00012 2.74608 R14 2.06829 -0.00017 -0.00061 0.00022 -0.00039 2.06790 R15 2.07025 0.00006 -0.00053 0.00060 0.00006 2.07032 R16 2.06895 -0.00021 -0.00057 0.00019 -0.00039 2.06856 R17 2.06940 -0.00021 -0.00049 -0.00002 -0.00051 2.06890 R18 2.06759 -0.00010 -0.00070 0.00059 -0.00011 2.06748 R19 2.07105 -0.00009 -0.00029 -0.00005 -0.00034 2.07071 R20 2.01108 -0.00010 -0.00016 -0.00001 -0.00017 2.01091 R21 2.53657 -0.00059 0.00071 0.00038 0.00107 2.53764 R22 2.01285 -0.00009 -0.00016 -0.00002 -0.00017 2.01268 A1 1.96369 -0.00014 0.00019 -0.00162 -0.00143 1.96227 A2 2.06585 0.00013 -0.00006 0.00061 0.00056 2.06641 A3 1.49276 -0.00020 0.00027 -0.00024 0.00000 1.49276 A4 1.88456 0.00007 0.00061 0.00056 0.00117 1.88573 A5 1.99442 -0.00007 -0.00104 0.00042 -0.00061 1.99381 A6 2.04285 0.00014 -0.00016 0.00003 -0.00011 2.04274 A7 1.95845 -0.00013 -0.00074 -0.00043 -0.00119 1.95727 A8 2.08411 -0.00028 0.00324 -0.00771 -0.00446 2.07965 A9 1.49381 0.00006 0.00036 0.00022 0.00061 1.49442 A10 1.89622 0.00033 -0.00002 0.00300 0.00299 1.89921 A11 1.99638 -0.00008 -0.00223 0.00266 0.00042 1.99680 A12 2.01208 0.00002 -0.00076 0.00164 0.00086 2.01295 A13 2.22149 -0.00070 0.00066 -0.00343 -0.00278 2.21871 A14 1.92972 0.00061 0.00099 0.00178 0.00277 1.93249 A15 2.13082 0.00012 -0.00113 0.00151 0.00037 2.13119 A16 2.25139 0.00074 -0.00189 0.00421 0.00240 2.25379 A17 1.89419 -0.00021 0.00417 -0.00514 -0.00090 1.89330 A18 2.13457 -0.00047 -0.00179 0.00109 -0.00064 2.13393 A19 2.03187 0.00093 0.00009 0.00152 0.00161 2.03348 A20 2.03706 0.00058 0.00140 -0.00056 0.00084 2.03790 A21 1.91214 0.00001 -0.00013 0.00003 -0.00009 1.91204 A22 1.78503 0.00024 0.00152 -0.00094 0.00058 1.78561 A23 1.91467 -0.00017 -0.00047 0.00020 -0.00027 1.91440 A24 1.95668 -0.00008 -0.00019 -0.00018 -0.00037 1.95631 A25 1.93326 0.00000 -0.00028 0.00031 0.00003 1.93330 A26 1.95630 0.00001 -0.00035 0.00049 0.00014 1.95644 A27 1.91955 -0.00011 0.00002 -0.00027 -0.00025 1.91930 A28 1.90495 0.00009 -0.00012 0.00045 0.00033 1.90528 A29 1.78525 0.00037 0.00105 0.00061 0.00166 1.78690 A30 1.93485 -0.00006 -0.00014 -0.00027 -0.00041 1.93444 A31 1.95672 -0.00006 -0.00059 0.00064 0.00005 1.95677 A32 1.95651 -0.00020 -0.00013 -0.00108 -0.00121 1.95530 A33 2.23845 0.00011 0.00016 0.00124 0.00163 2.24007 A34 1.64979 0.00010 -0.00034 -0.00006 -0.00029 1.64949 A35 2.39487 -0.00020 -0.00017 -0.00134 -0.00128 2.39359 A36 1.64682 0.00005 -0.00035 0.00011 -0.00031 1.64651 A37 2.23413 0.00022 0.00036 0.00223 0.00250 2.23663 A38 2.40117 -0.00024 0.00043 -0.00147 -0.00113 2.40004 D1 0.00092 -0.00005 0.00319 -0.00748 -0.00430 -0.00338 D2 -2.24706 -0.00012 0.00081 -0.00403 -0.00322 -2.25028 D3 2.00051 -0.00012 0.00084 -0.00456 -0.00371 1.99679 D4 2.21952 0.00005 0.00422 -0.00770 -0.00348 2.21604 D5 -0.02846 -0.00003 0.00185 -0.00424 -0.00240 -0.03086 D6 -2.06407 -0.00003 0.00188 -0.00477 -0.00289 -2.06697 D7 -1.99663 0.00012 0.00418 -0.00768 -0.00350 -2.00012 D8 2.03858 0.00005 0.00180 -0.00422 -0.00242 2.03616 D9 0.00296 0.00005 0.00183 -0.00475 -0.00291 0.00005 D10 -2.04231 0.00024 0.00203 -0.01556 -0.01355 -2.05586 D11 1.15052 -0.00046 -0.01002 -0.01237 -0.02240 1.12812 D12 0.21342 0.00022 0.00284 -0.01680 -0.01397 0.19944 D13 -2.87693 -0.00047 -0.00921 -0.01362 -0.02282 -2.89975 D14 2.49298 0.00033 0.00181 -0.01564 -0.01382 2.47915 D15 -0.59737 -0.00037 -0.01023 -0.01246 -0.02267 -0.62004 D16 -3.13266 -0.00024 -0.01846 0.01630 -0.00214 -3.13480 D17 -0.00337 -0.00005 -0.00209 0.00542 0.00332 -0.00006 D18 1.18342 0.00001 -0.01868 0.01816 -0.00051 1.18291 D19 -1.97048 0.00020 -0.00231 0.00727 0.00495 -1.96552 D20 -1.04389 -0.00017 -0.01841 0.01688 -0.00152 -1.04541 D21 2.08540 0.00002 -0.00204 0.00599 0.00394 2.08933 D22 -2.10224 0.00034 -0.00692 0.01950 0.01256 -2.08969 D23 1.12274 -0.00048 -0.01765 0.01747 -0.00021 1.12253 D24 1.90494 0.00046 -0.00883 0.02416 0.01535 1.92028 D25 -1.15327 -0.00036 -0.01956 0.02213 0.00258 -1.15069 D26 -0.36201 0.00026 -0.00509 0.01641 0.01134 -0.35067 D27 2.86297 -0.00056 -0.01582 0.01439 -0.00143 2.86155 D28 -0.00337 -0.00005 -0.00209 0.00541 0.00331 -0.00006 D29 3.09556 0.00031 0.02192 0.02286 0.04485 3.14042 D30 1.95864 -0.00018 -0.00297 0.00532 0.00233 1.96097 D31 -1.22561 0.00019 0.02104 0.02277 0.04387 -1.18174 D32 -2.10734 0.00023 -0.00576 0.01364 0.00785 -2.09950 D33 0.99159 0.00060 0.01824 0.03109 0.04939 1.04098 D34 3.13116 0.00041 0.01152 -0.00577 0.00576 3.13692 D35 0.03769 -0.00021 0.00017 -0.00261 -0.00246 0.03523 D36 3.12675 0.00044 0.00597 -0.00160 0.00435 3.13110 D37 0.06182 -0.00038 -0.00389 -0.00367 -0.00754 0.05428 D38 1.07456 -0.00006 0.00000 -0.00138 -0.00138 1.07318 D39 -3.13026 -0.00002 0.00053 -0.00207 -0.00154 -3.13180 D40 -1.05119 0.00004 0.00072 -0.00191 -0.00119 -1.05238 D41 -0.95373 0.00003 0.00083 -0.00253 -0.00170 -0.95543 D42 1.17248 -0.00005 0.00059 -0.00275 -0.00215 1.17033 D43 -3.03561 -0.00005 0.00093 -0.00347 -0.00254 -3.03815 D44 0.00348 0.00006 0.00215 -0.00559 -0.00342 0.00006 D45 -3.08828 -0.00040 -0.02591 -0.02614 -0.05195 -3.14023 D46 3.13085 0.00027 0.02107 -0.01814 0.00291 3.13376 D47 0.03909 -0.00018 -0.00699 -0.03870 -0.04562 -0.00653 Item Value Threshold Converged? Maximum Force 0.002801 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.086952 0.001800 NO RMS Displacement 0.021350 0.001200 NO Predicted change in Energy=-7.742125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.420990 2.317448 0.078825 2 6 0 -0.845584 2.243269 0.147318 3 1 0 -2.830838 1.815902 -0.826476 4 1 0 -0.413277 1.698256 -0.720975 5 6 0 -3.212497 1.848046 1.270711 6 6 0 -0.189459 1.747711 1.406628 7 8 0 -3.999825 0.934025 1.308165 8 8 0 0.582731 2.316617 2.136716 9 8 0 -2.968671 2.647428 2.361915 10 8 0 -0.542032 0.429137 1.592865 11 6 0 -3.676514 2.308647 3.585518 12 1 0 -3.388891 1.303510 3.908670 13 1 0 -3.325987 3.080557 4.279453 14 1 0 -4.756229 2.367563 3.415313 15 6 0 0.009102 -0.236875 2.760927 16 1 0 1.100510 -0.150599 2.760283 17 1 0 -0.416140 0.211218 3.663897 18 1 0 -0.322996 -1.271558 2.619981 19 6 0 -2.223974 3.825043 -0.074270 20 1 0 -2.966037 4.580708 -0.177641 21 6 0 -0.883821 3.762831 -0.016025 22 1 0 -0.063621 4.441104 -0.055743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578638 0.000000 3 H 1.113146 2.252143 0.000000 4 H 2.248108 1.112592 2.422720 0.000000 5 C 1.505794 2.649621 2.131875 3.438733 0.000000 6 C 2.658456 1.503974 3.459521 2.139914 3.027755 7 O 2.432664 3.607066 2.588615 4.191036 1.206947 8 O 3.641051 2.450137 4.547931 3.088818 3.920878 9 O 2.370937 3.094396 3.297920 4.115238 1.374478 10 O 3.064069 2.339407 3.607626 2.642176 3.041130 11 C 3.724690 4.454174 4.519254 5.437571 2.405368 12 H 4.078311 4.636737 4.795371 5.517583 2.699345 13 H 4.364245 4.891625 5.283468 5.949699 3.253381 14 H 4.072837 5.097880 4.690867 6.034739 2.693013 15 C 4.429852 3.703047 5.014839 4.005843 4.116594 16 H 5.067784 4.042953 5.673399 4.222436 4.981509 17 H 4.616100 4.084114 5.345019 4.630161 4.028171 18 H 4.872372 4.329107 5.263054 4.471009 4.461129 19 C 1.528102 2.109756 2.229517 2.867068 2.587406 20 H 2.342050 3.172624 2.843135 3.888486 3.102565 21 C 2.112112 1.528795 2.870233 2.231779 3.277930 22 H 3.175723 2.341619 3.891428 2.843943 4.289389 6 7 8 9 10 6 C 0.000000 7 O 3.897521 0.000000 8 O 1.205389 4.857765 0.000000 9 O 3.073449 2.260402 3.573879 0.000000 10 O 1.377545 3.506038 2.263504 3.376512 0.000000 11 C 4.149912 2.679636 4.498918 1.453623 4.162716 12 H 4.085817 2.696736 4.465422 2.091687 3.772544 13 H 4.457288 3.726957 4.522500 1.998056 4.690223 14 H 5.027367 2.658429 5.490164 2.093641 4.983800 15 C 2.410837 4.421880 2.690542 4.164799 1.453165 16 H 2.664579 5.412806 2.596938 4.954381 2.096879 17 H 2.739975 4.349106 2.786169 3.761077 2.086267 18 H 3.256691 4.483807 3.732142 4.735467 1.998826 19 C 3.263069 3.663708 3.878324 2.806484 4.140103 20 H 4.271436 4.071196 4.803760 3.191696 5.123089 21 C 2.562575 4.411927 2.979363 3.353405 3.717374 22 H 3.067366 5.445508 3.120591 4.183499 4.363791 11 12 13 14 15 11 C 0.000000 12 H 1.094283 0.000000 13 H 1.095564 1.816407 0.000000 14 H 1.094634 1.801450 1.816780 0.000000 15 C 4.554493 3.903391 4.943086 5.469890 0.000000 16 H 5.435886 4.856742 5.687013 6.408712 1.094812 17 H 3.877550 3.176518 4.132702 4.852627 1.094063 18 H 4.999621 4.206115 5.541904 5.790449 1.095775 19 C 4.219405 4.855819 4.552318 4.551236 5.433613 20 H 4.452911 5.255167 4.716536 4.583898 6.379322 21 C 4.783817 5.265632 4.988067 5.358768 4.950397 22 H 5.555102 6.051322 5.593572 6.194221 5.460990 16 17 18 19 20 16 H 0.000000 17 H 1.802125 0.000000 18 H 1.817306 1.815781 0.000000 19 C 5.906997 5.504716 6.070259 0.000000 20 H 6.895902 6.352310 7.004382 1.064130 0.000000 21 C 5.192340 5.135613 5.710352 1.342860 2.242914 22 H 5.510802 5.643752 6.313579 2.246553 2.908327 21 22 21 C 0.000000 22 H 1.065064 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 0.940971 1.012301 0.833183 2 6 0 -0.541283 1.435188 0.492320 3 1 0 1.218654 1.247976 1.885059 4 1 0 -1.057456 1.894377 1.364427 5 6 0 1.366261 -0.403032 0.544434 6 6 0 -1.462439 0.429980 -0.142477 7 8 0 1.736298 -1.229599 1.342294 8 8 0 -2.029189 0.482150 -1.205037 9 8 0 1.335774 -0.654018 -0.806590 10 8 0 -1.661523 -0.602679 0.747248 11 6 0 1.730876 -1.988003 -1.227773 12 1 0 1.049528 -2.725984 -0.793488 13 1 0 1.632660 -1.927590 -2.317252 14 1 0 2.762483 -2.182264 -0.917490 15 6 0 -2.542015 -1.675942 0.317679 16 1 0 -3.511356 -1.266142 0.015923 17 1 0 -2.072919 -2.215668 -0.510342 18 1 0 -2.617865 -2.293008 1.220009 19 6 0 1.351740 2.081256 -0.178598 20 1 0 2.332587 2.360638 -0.482335 21 6 0 0.091171 2.441535 -0.469179 22 1 0 -0.398896 3.141153 -1.105362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1023512 0.9146973 0.6620506 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 434.1041669768 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.002523 -0.003845 0.007194 Ang= 0.98 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) = -0.205778565365 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9948 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 0.000114748 -0.000097984 0.000160510 2 6 -0.000021150 0.000059908 -0.001080469 3 1 0.000080650 0.000014471 -0.000099340 4 1 0.000054036 0.000085850 0.000045901 5 6 -0.000549513 0.000704613 0.000105146 6 6 0.001049176 0.000721955 0.000142323 7 8 -0.000264190 -0.000654676 -0.000026209 8 8 -0.000282311 -0.000288867 0.000232652 9 8 0.000075238 -0.000056402 0.000277470 10 8 -0.000142492 -0.000377274 0.000277926 11 6 -0.000041587 -0.000050361 0.000219823 12 1 -0.000025823 0.000046417 -0.000014017 13 1 0.000012375 0.000005196 0.000058232 14 1 0.000116341 0.000006646 -0.000044097 15 6 -0.000085825 -0.000091735 -0.000039736 16 1 -0.000084207 0.000008034 -0.000034486 17 1 0.000024701 -0.000024273 -0.000019696 18 1 0.000013504 0.000035247 0.000073438 19 6 0.001103638 0.000043433 0.000163864 20 1 0.000094796 0.000001009 -0.000120102 21 6 -0.001055420 -0.000180994 -0.000689275 22 1 -0.000186683 0.000089786 0.000410142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103638 RMS 0.000347167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000993696 RMS 0.000219931 Search for a local minimum. Step number 17 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -8.26D-05 DEPred=-7.74D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D-01 3.5870D-01 Trust test= 1.07D+00 RLast= 1.20D-01 DXMaxT set to 3.59D-01 ITU= 1 0 0 1 -1 1 0 0 0 0 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00106 0.00300 0.00499 0.00949 0.01102 Eigenvalues --- 0.01237 0.01276 0.01295 0.02132 0.03016 Eigenvalues --- 0.03178 0.03318 0.03643 0.05560 0.05861 Eigenvalues --- 0.06685 0.07302 0.08180 0.10368 0.10398 Eigenvalues --- 0.10648 0.11023 0.11038 0.14643 0.15796 Eigenvalues --- 0.15970 0.15992 0.16002 0.16005 0.16017 Eigenvalues --- 0.16111 0.18622 0.20751 0.23597 0.23890 Eigenvalues --- 0.24980 0.25170 0.25575 0.25809 0.27189 Eigenvalues --- 0.28735 0.30231 0.32492 0.32560 0.35265 Eigenvalues --- 0.36756 0.37173 0.37195 0.37226 0.37227 Eigenvalues --- 0.37234 0.37240 0.37374 0.39249 0.40985 Eigenvalues --- 0.41866 0.53825 0.67201 0.80415 0.84801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.25455830D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86297 0.02167 0.02845 0.02143 0.06547 Iteration 1 RMS(Cart)= 0.01859964 RMS(Int)= 0.00013112 Iteration 2 RMS(Cart)= 0.00020016 RMS(Int)= 0.00002323 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98319 0.00025 -0.00049 0.00189 0.00140 2.98459 R2 2.10354 0.00004 -0.00024 0.00096 0.00072 2.10426 R3 2.84554 0.00081 0.00069 0.00168 0.00238 2.84791 R4 2.88769 0.00009 0.00016 -0.00107 -0.00092 2.88678 R5 2.10249 -0.00006 0.00032 -0.00144 -0.00113 2.10137 R6 2.84210 0.00075 0.00027 0.00323 0.00350 2.84560 R7 2.88900 -0.00008 0.00020 -0.00195 -0.00174 2.88726 R8 2.28080 0.00067 0.00018 0.00155 0.00172 2.28252 R9 2.59739 0.00039 0.00088 -0.00040 0.00048 2.59787 R10 2.27785 -0.00018 0.00038 -0.00039 -0.00001 2.27784 R11 2.60318 0.00054 -0.00033 0.00180 0.00147 2.60465 R12 2.74695 0.00015 0.00003 0.00013 0.00016 2.74710 R13 2.74608 -0.00003 0.00004 -0.00002 0.00001 2.74610 R14 2.06790 -0.00005 -0.00013 0.00002 -0.00011 2.06778 R15 2.07032 0.00004 -0.00018 0.00050 0.00033 2.07064 R16 2.06856 -0.00011 -0.00014 -0.00016 -0.00029 2.06826 R17 2.06890 -0.00008 -0.00008 -0.00030 -0.00038 2.06852 R18 2.06748 -0.00004 -0.00020 0.00039 0.00019 2.06767 R19 2.07071 -0.00005 -0.00005 -0.00024 -0.00029 2.07042 R20 2.01091 -0.00005 -0.00004 -0.00007 -0.00011 2.01081 R21 2.53764 -0.00099 -0.00046 -0.00016 -0.00062 2.53702 R22 2.01268 -0.00010 -0.00004 -0.00019 -0.00022 2.01246 A1 1.96227 -0.00004 0.00032 -0.00319 -0.00287 1.95940 A2 2.06641 0.00026 -0.00007 0.00434 0.00427 2.07069 A3 1.49276 -0.00028 0.00001 -0.00054 -0.00054 1.49222 A4 1.88573 -0.00010 0.00018 -0.00003 0.00015 1.88587 A5 1.99381 -0.00002 0.00004 -0.00133 -0.00128 1.99253 A6 2.04274 0.00017 -0.00051 0.00052 0.00001 2.04275 A7 1.95727 0.00017 -0.00006 0.00122 0.00118 1.95844 A8 2.07965 -0.00015 0.00241 -0.00784 -0.00545 2.07421 A9 1.49442 -0.00015 -0.00001 -0.00025 -0.00024 1.49418 A10 1.89921 0.00001 -0.00078 0.00272 0.00195 1.90116 A11 1.99680 0.00003 -0.00145 0.00301 0.00156 1.99837 A12 2.01295 0.00007 -0.00003 0.00055 0.00052 2.01347 A13 2.21871 -0.00026 0.00045 -0.00407 -0.00362 2.21509 A14 1.93249 0.00029 -0.00019 0.00365 0.00345 1.93593 A15 2.13119 -0.00002 -0.00021 0.00073 0.00052 2.13171 A16 2.25379 0.00055 -0.00145 0.00485 0.00351 2.25730 A17 1.89330 -0.00027 0.00191 -0.00410 -0.00208 1.89121 A18 2.13393 -0.00026 -0.00040 -0.00059 -0.00088 2.13305 A19 2.03348 0.00024 -0.00009 0.00156 0.00147 2.03495 A20 2.03790 0.00021 0.00042 -0.00002 0.00040 2.03830 A21 1.91204 0.00002 -0.00012 0.00027 0.00015 1.91220 A22 1.78561 0.00007 0.00041 -0.00023 0.00018 1.78579 A23 1.91440 -0.00011 -0.00017 -0.00036 -0.00054 1.91387 A24 1.95631 -0.00001 0.00004 -0.00034 -0.00030 1.95600 A25 1.93330 0.00001 -0.00007 0.00021 0.00014 1.93344 A26 1.95644 0.00002 -0.00007 0.00042 0.00035 1.95679 A27 1.91930 -0.00008 -0.00006 -0.00040 -0.00046 1.91884 A28 1.90528 0.00002 -0.00012 0.00053 0.00041 1.90570 A29 1.78690 0.00010 0.00006 0.00130 0.00136 1.78826 A30 1.93444 0.00000 0.00003 -0.00038 -0.00034 1.93410 A31 1.95677 0.00000 -0.00019 0.00055 0.00035 1.95713 A32 1.95530 -0.00004 0.00027 -0.00147 -0.00119 1.95410 A33 2.24007 -0.00004 -0.00034 0.00205 0.00175 2.24182 A34 1.64949 0.00022 -0.00001 0.00022 0.00024 1.64973 A35 2.39359 -0.00018 0.00018 -0.00217 -0.00196 2.39163 A36 1.64651 0.00021 -0.00002 0.00057 0.00053 1.64704 A37 2.23663 0.00004 -0.00040 0.00274 0.00230 2.23893 A38 2.40004 -0.00025 0.00037 -0.00332 -0.00299 2.39705 D1 -0.00338 -0.00005 0.00299 -0.00342 -0.00043 -0.00381 D2 -2.25028 -0.00010 0.00186 -0.00116 0.00070 -2.24958 D3 1.99679 -0.00006 0.00141 -0.00013 0.00129 1.99808 D4 2.21604 0.00001 0.00350 -0.00260 0.00090 2.21694 D5 -0.03086 -0.00004 0.00238 -0.00035 0.00203 -0.02882 D6 -2.06697 0.00000 0.00193 0.00069 0.00262 -2.06435 D7 -2.00012 0.00010 0.00290 -0.00143 0.00147 -1.99865 D8 2.03616 0.00005 0.00178 0.00083 0.00261 2.03877 D9 0.00005 0.00009 0.00133 0.00186 0.00319 0.00324 D10 -2.05586 0.00004 0.00761 -0.02673 -0.01912 -2.07498 D11 1.12812 -0.00027 0.00536 -0.03493 -0.02957 1.09855 D12 0.19944 0.00012 0.00818 -0.02757 -0.01939 0.18006 D13 -2.89975 -0.00019 0.00593 -0.03578 -0.02984 -2.92959 D14 2.47915 0.00014 0.00797 -0.02903 -0.02106 2.45809 D15 -0.62004 -0.00017 0.00572 -0.03724 -0.03151 -0.65156 D16 -3.13480 -0.00008 0.00094 -0.01404 -0.01312 3.13527 D17 -0.00006 -0.00010 -0.00152 -0.00212 -0.00363 -0.00369 D18 1.18291 0.00009 0.00058 -0.01014 -0.00958 1.17333 D19 -1.96552 0.00007 -0.00188 0.00178 -0.00010 -1.96562 D20 -1.04541 0.00010 0.00077 -0.00928 -0.00853 -1.05395 D21 2.08933 0.00008 -0.00170 0.00264 0.00095 2.09029 D22 -2.08969 0.00023 -0.01347 0.02402 0.01056 -2.07913 D23 1.12253 -0.00007 -0.02030 0.02149 0.00118 1.12371 D24 1.92028 0.00011 -0.01481 0.02665 0.01185 1.93213 D25 -1.15069 -0.00019 -0.02164 0.02413 0.00248 -1.14821 D26 -0.35067 -0.00001 -0.01209 0.01954 0.00746 -0.34321 D27 2.86155 -0.00030 -0.01892 0.01701 -0.00192 2.85963 D28 -0.00006 -0.00010 -0.00152 -0.00212 -0.00363 -0.00369 D29 3.14042 -0.00019 -0.00350 -0.01594 -0.01949 3.12093 D30 1.96097 0.00002 -0.00173 -0.00057 -0.00228 1.95869 D31 -1.18174 -0.00007 -0.00372 -0.01439 -0.01814 -1.19988 D32 -2.09950 0.00013 -0.00421 0.00671 0.00251 -2.09699 D33 1.04098 0.00004 -0.00620 -0.00712 -0.01335 1.02763 D34 3.13692 0.00020 0.00222 0.00504 0.00727 -3.13900 D35 0.03523 -0.00008 0.00009 -0.00255 -0.00248 0.03275 D36 3.13110 0.00020 0.00383 -0.00259 0.00120 3.13230 D37 0.05428 -0.00012 -0.00243 -0.00519 -0.00758 0.04670 D38 1.07318 -0.00004 0.00011 -0.00266 -0.00255 1.07063 D39 -3.13180 -0.00001 0.00032 -0.00306 -0.00273 -3.13453 D40 -1.05238 0.00000 0.00038 -0.00286 -0.00248 -1.05486 D41 -0.95543 -0.00001 0.00058 -0.00418 -0.00360 -0.95904 D42 1.17033 -0.00004 0.00050 -0.00456 -0.00406 1.16627 D43 -3.03815 -0.00003 0.00080 -0.00533 -0.00454 -3.04269 D44 0.00006 0.00010 0.00156 0.00219 0.00376 0.00381 D45 -3.14023 0.00021 0.00389 0.01828 0.02212 -3.11811 D46 3.13376 0.00008 -0.00129 0.01597 0.01468 -3.13475 D47 -0.00653 0.00018 0.00103 0.03206 0.03304 0.02651 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.078038 0.001800 NO RMS Displacement 0.018581 0.001200 NO Predicted change in Energy=-2.929038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.419862 2.317454 0.073658 2 6 0 -0.843584 2.246688 0.142764 3 1 0 -2.825706 1.810434 -0.830863 4 1 0 -0.409083 1.699082 -0.722031 5 6 0 -3.216732 1.854029 1.265899 6 6 0 -0.193298 1.755112 1.408860 7 8 0 -4.017331 0.950133 1.296495 8 8 0 0.567494 2.326732 2.148721 9 8 0 -2.952074 2.634094 2.366508 10 8 0 -0.547217 0.436046 1.594810 11 6 0 -3.655794 2.291381 3.591491 12 1 0 -3.384652 1.276592 3.898104 13 1 0 -3.284691 3.046558 4.293367 14 1 0 -4.735363 2.373114 3.431075 15 6 0 -0.004959 -0.228373 2.767932 16 1 0 1.086464 -0.145052 2.773082 17 1 0 -0.433660 0.223505 3.667498 18 1 0 -0.339387 -1.262498 2.629638 19 6 0 -2.224980 3.823895 -0.088401 20 1 0 -2.966288 4.577926 -0.207364 21 6 0 -0.885260 3.764772 -0.024810 22 1 0 -0.069075 4.448366 -0.050372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579379 0.000000 3 H 1.113524 2.251016 0.000000 4 H 2.249164 1.111995 2.421634 0.000000 5 C 1.507051 2.654703 2.133357 3.443657 0.000000 6 C 2.656423 1.505828 3.456731 2.142522 3.028428 7 O 2.432448 3.617294 2.585680 4.201765 1.207859 8 O 3.637344 2.453857 4.545139 3.096589 3.914485 9 O 2.375010 3.088827 3.304174 4.108543 1.374731 10 O 3.059477 2.339807 3.600604 2.642366 3.040587 11 C 3.728720 4.450196 4.525215 5.431245 2.406747 12 H 4.079288 4.636884 4.791715 5.511638 2.700024 13 H 4.368691 4.881220 5.291163 5.936248 3.254583 14 H 4.078834 5.096559 4.703989 6.034841 2.695121 15 C 4.424036 3.704150 5.006463 4.007273 4.111932 16 H 5.064104 4.045254 5.667223 4.225317 4.978496 17 H 4.609262 4.084734 5.336242 4.630971 4.021414 18 H 4.865950 4.330491 5.253548 4.473199 4.455518 19 C 1.527616 2.109331 2.228486 2.865973 2.588064 20 H 2.342496 3.172244 2.840339 3.884832 3.106902 21 C 2.111737 1.527874 2.869581 2.231577 3.279121 22 H 3.175275 2.341912 3.894466 2.850490 4.286129 6 7 8 9 10 6 C 0.000000 7 O 3.909456 0.000000 8 O 1.205383 4.862297 0.000000 9 O 3.049680 2.261731 3.539670 0.000000 10 O 1.378322 3.520648 2.263645 3.348174 0.000000 11 C 4.127995 2.682660 4.463070 1.453705 4.134278 12 H 4.075544 2.697263 4.447763 2.091822 3.750029 13 H 4.420965 3.730014 4.467325 1.998386 4.646584 14 H 5.010153 2.663997 5.455903 2.093211 4.966353 15 C 2.411796 4.433184 2.690666 4.127995 1.453172 16 H 2.666368 5.424800 2.601706 4.919222 2.096405 17 H 2.739532 4.358020 2.780747 3.721011 2.086648 18 H 3.258468 4.494472 3.733134 4.698809 1.999779 19 C 3.263340 3.659094 3.878676 2.823273 4.138311 20 H 4.274334 4.065362 4.806935 3.225446 5.123954 21 C 2.563777 4.413379 2.983738 3.356867 3.717239 22 H 3.065682 5.444301 3.121308 4.176670 4.362792 11 12 13 14 15 11 C 0.000000 12 H 1.094223 0.000000 13 H 1.095737 1.816316 0.000000 14 H 1.094478 1.801359 1.817009 0.000000 15 C 4.511762 3.868402 4.879423 5.439137 0.000000 16 H 5.393979 4.824690 5.621801 6.377130 1.094611 17 H 3.829364 3.141740 4.060753 4.814703 1.094165 18 H 4.955176 4.162887 5.478209 5.760606 1.095620 19 C 4.235261 4.870915 4.574619 4.559989 5.432127 20 H 4.487205 5.284761 4.764772 4.607500 6.381407 21 C 4.787941 5.275155 4.991969 5.357532 4.951721 22 H 5.548000 6.053401 5.583307 6.180727 5.460662 16 17 18 19 20 16 H 0.000000 17 H 1.801830 0.000000 18 H 1.817227 1.815006 0.000000 19 C 5.908155 5.502582 6.067504 0.000000 20 H 6.900317 6.355292 7.004266 1.064073 0.000000 21 C 5.196405 5.135918 5.711175 1.342532 2.241701 22 H 5.514223 5.639585 6.314230 2.244847 2.904355 21 22 21 C 0.000000 22 H 1.064947 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 0.960397 1.004821 0.824224 2 6 0 -0.517538 1.450598 0.490414 3 1 0 1.244494 1.238877 1.875149 4 1 0 -1.022802 1.918513 1.363510 5 6 0 1.368726 -0.416862 0.535631 6 6 0 -1.453138 0.451919 -0.137926 7 8 0 1.749523 -1.238734 1.334657 8 8 0 -2.017497 0.498139 -1.202027 9 8 0 1.295581 -0.684931 -0.810726 10 8 0 -1.659557 -0.573796 0.759331 11 6 0 1.661258 -2.028739 -1.227523 12 1 0 0.985650 -2.753105 -0.762580 13 1 0 1.528735 -1.980652 -2.314152 14 1 0 2.699790 -2.231213 -0.947634 15 6 0 -2.551775 -1.641310 0.339722 16 1 0 -3.519039 -1.224127 0.042178 17 1 0 -2.092844 -2.188622 -0.489150 18 1 0 -2.627558 -2.255213 1.244025 19 6 0 1.381669 2.067674 -0.188932 20 1 0 2.364670 2.341312 -0.490727 21 6 0 0.125347 2.443562 -0.476603 22 1 0 -0.355170 3.138825 -1.124541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0987204 0.9206144 0.6637738 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 434.2610100833 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.002661 -0.003976 0.007450 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) = -0.205796275431 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9948 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 -0.000379360 -0.000212298 -0.000041770 2 6 0.000123089 -0.000572466 0.000702541 3 1 -0.000071441 -0.000035251 0.000139883 4 1 0.000098692 0.000050515 0.000021265 5 6 -0.000181396 -0.000630533 0.000096929 6 6 0.000245771 0.000738176 0.000118115 7 8 0.000437920 0.000775676 0.000023074 8 8 -0.000280008 -0.000389669 -0.000418335 9 8 -0.000028781 -0.000058807 -0.000451794 10 8 0.000179647 -0.000231583 0.000017863 11 6 -0.000058227 -0.000104392 0.000039600 12 1 -0.000014001 0.000005944 -0.000036386 13 1 -0.000002681 -0.000011016 -0.000049685 14 1 0.000041611 0.000018048 -0.000012978 15 6 -0.000163676 0.000110716 0.000048773 16 1 -0.000002860 -0.000016007 -0.000039797 17 1 0.000031254 0.000032918 -0.000059241 18 1 -0.000002198 0.000026232 -0.000070692 19 6 0.000638117 0.000243283 -0.000286259 20 1 -0.000070764 -0.000005948 0.000220982 21 6 -0.000613376 0.000292047 0.000229902 22 1 0.000072670 -0.000025588 -0.000191991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775676 RMS 0.000271219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870154 RMS 0.000158727 Search for a local minimum. Step number 18 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -1.77D-05 DEPred=-2.93D-05 R= 6.05D-01 TightC=F SS= 1.41D+00 RLast= 8.79D-02 DXNew= 6.0326D-01 2.6367D-01 Trust test= 6.05D-01 RLast= 8.79D-02 DXMaxT set to 3.59D-01 ITU= 1 1 0 0 1 -1 1 0 0 0 0 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00107 0.00270 0.00542 0.00951 0.01114 Eigenvalues --- 0.01230 0.01266 0.01295 0.02202 0.03101 Eigenvalues --- 0.03244 0.03397 0.03679 0.05545 0.06034 Eigenvalues --- 0.06640 0.07515 0.08360 0.10375 0.10400 Eigenvalues --- 0.10866 0.11020 0.11039 0.14659 0.15614 Eigenvalues --- 0.15971 0.15994 0.16003 0.16010 0.16025 Eigenvalues --- 0.16113 0.17927 0.20547 0.23618 0.23864 Eigenvalues --- 0.25000 0.25170 0.25574 0.25808 0.27581 Eigenvalues --- 0.28860 0.31009 0.32486 0.32555 0.35318 Eigenvalues --- 0.36760 0.37177 0.37195 0.37225 0.37232 Eigenvalues --- 0.37235 0.37241 0.37603 0.39543 0.41184 Eigenvalues --- 0.42505 0.53528 0.66581 0.80143 0.88933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.29182130D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74707 0.34925 -0.03814 -0.06264 0.00446 Iteration 1 RMS(Cart)= 0.00630005 RMS(Int)= 0.00002020 Iteration 2 RMS(Cart)= 0.00002770 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98459 0.00015 -0.00029 0.00101 0.00071 2.98531 R2 2.10426 -0.00007 -0.00008 -0.00009 -0.00017 2.10409 R3 2.84791 -0.00041 -0.00055 -0.00015 -0.00070 2.84721 R4 2.88678 0.00025 0.00008 0.00065 0.00074 2.88751 R5 2.10137 0.00000 0.00014 -0.00018 -0.00004 2.10133 R6 2.84560 -0.00042 -0.00063 -0.00043 -0.00106 2.84455 R7 2.88726 0.00027 0.00022 0.00038 0.00060 2.88786 R8 2.28252 -0.00087 -0.00029 -0.00034 -0.00063 2.28189 R9 2.59787 -0.00051 -0.00015 -0.00075 -0.00090 2.59697 R10 2.27784 -0.00062 0.00000 -0.00058 -0.00059 2.27726 R11 2.60465 0.00005 -0.00023 0.00038 0.00015 2.60481 R12 2.74710 -0.00001 -0.00003 0.00014 0.00011 2.74722 R13 2.74610 -0.00022 0.00002 -0.00033 -0.00031 2.74579 R14 2.06778 -0.00002 0.00004 -0.00005 -0.00001 2.06777 R15 2.07064 -0.00004 -0.00004 0.00001 -0.00002 2.07062 R16 2.06826 -0.00004 0.00008 -0.00017 -0.00009 2.06817 R17 2.06852 0.00000 0.00008 -0.00009 -0.00001 2.06850 R18 2.06767 -0.00005 -0.00001 -0.00006 -0.00006 2.06761 R19 2.07042 -0.00002 0.00006 -0.00009 -0.00003 2.07039 R20 2.01081 0.00002 0.00002 0.00009 0.00011 2.01092 R21 2.53702 -0.00045 0.00019 -0.00090 -0.00070 2.53632 R22 2.01246 0.00004 0.00004 0.00009 0.00014 2.01259 A1 1.95940 0.00011 0.00059 -0.00037 0.00022 1.95962 A2 2.07069 0.00002 -0.00091 0.00183 0.00092 2.07161 A3 1.49222 -0.00008 0.00010 -0.00033 -0.00022 1.49200 A4 1.88587 -0.00010 0.00000 -0.00068 -0.00068 1.88519 A5 1.99253 0.00008 0.00031 0.00032 0.00062 1.99315 A6 2.04275 0.00000 -0.00004 -0.00059 -0.00063 2.04211 A7 1.95844 0.00000 -0.00034 0.00059 0.00024 1.95869 A8 2.07421 0.00021 0.00071 0.00107 0.00178 2.07598 A9 1.49418 -0.00012 0.00008 -0.00031 -0.00023 1.49395 A10 1.90116 -0.00010 -0.00021 -0.00068 -0.00089 1.90026 A11 1.99837 0.00001 -0.00020 -0.00061 -0.00081 1.99756 A12 2.01347 0.00001 0.00002 0.00006 0.00009 2.01355 A13 2.21509 0.00017 0.00057 -0.00045 0.00012 2.21521 A14 1.93593 -0.00014 -0.00060 0.00031 -0.00029 1.93564 A15 2.13171 -0.00003 -0.00003 0.00011 0.00008 2.13179 A16 2.25730 0.00014 -0.00051 0.00087 0.00036 2.25766 A17 1.89121 -0.00014 0.00013 -0.00047 -0.00033 1.89088 A18 2.13305 0.00000 0.00022 -0.00026 -0.00004 2.13301 A19 2.03495 -0.00030 -0.00021 -0.00040 -0.00062 2.03434 A20 2.03830 -0.00002 -0.00012 0.00017 0.00005 2.03834 A21 1.91220 -0.00001 -0.00002 -0.00006 -0.00008 1.91211 A22 1.78579 -0.00004 -0.00009 0.00000 -0.00009 1.78569 A23 1.91387 -0.00003 0.00015 -0.00052 -0.00037 1.91350 A24 1.95600 0.00004 0.00004 0.00024 0.00028 1.95628 A25 1.93344 0.00002 -0.00002 0.00010 0.00008 1.93352 A26 1.95679 0.00001 -0.00006 0.00020 0.00015 1.95694 A27 1.91884 -0.00003 0.00010 -0.00039 -0.00029 1.91855 A28 1.90570 -0.00003 -0.00005 -0.00006 -0.00012 1.90558 A29 1.78826 -0.00010 -0.00024 -0.00012 -0.00036 1.78790 A30 1.93410 0.00004 0.00005 0.00012 0.00017 1.93427 A31 1.95713 0.00002 -0.00004 0.00010 0.00006 1.95718 A32 1.95410 0.00009 0.00016 0.00031 0.00048 1.95458 A33 2.24182 -0.00011 -0.00026 -0.00020 -0.00049 2.24133 A34 1.64973 0.00008 -0.00005 0.00023 0.00017 1.64991 A35 2.39163 0.00003 0.00035 -0.00002 0.00031 2.39194 A36 1.64704 0.00011 -0.00012 0.00041 0.00029 1.64733 A37 2.23893 -0.00010 -0.00034 0.00000 -0.00036 2.23857 A38 2.39705 -0.00001 0.00055 -0.00037 0.00017 2.39722 D1 -0.00381 0.00005 -0.00087 0.00119 0.00032 -0.00349 D2 -2.24958 0.00000 -0.00089 0.00057 -0.00031 -2.24989 D3 1.99808 0.00001 -0.00109 0.00047 -0.00062 1.99746 D4 2.21694 0.00003 -0.00113 0.00152 0.00039 2.21733 D5 -0.02882 -0.00002 -0.00115 0.00090 -0.00025 -0.02907 D6 -2.06435 -0.00001 -0.00135 0.00080 -0.00055 -2.06490 D7 -1.99865 -0.00002 -0.00130 0.00102 -0.00028 -1.99893 D8 2.03877 -0.00007 -0.00132 0.00040 -0.00092 2.03785 D9 0.00324 -0.00006 -0.00153 0.00030 -0.00123 0.00202 D10 -2.07498 -0.00014 0.00322 -0.00747 -0.00425 -2.07923 D11 1.09855 -0.00003 0.00531 -0.00641 -0.00110 1.09746 D12 0.18006 -0.00007 0.00327 -0.00708 -0.00380 0.17626 D13 -2.92959 0.00005 0.00536 -0.00601 -0.00065 -2.93024 D14 2.45809 -0.00005 0.00367 -0.00779 -0.00412 2.45397 D15 -0.65156 0.00007 0.00576 -0.00673 -0.00097 -0.65252 D16 3.13527 0.00008 0.00686 0.00212 0.00900 -3.13892 D17 -0.00369 0.00006 0.00174 -0.00034 0.00139 -0.00230 D18 1.17333 -0.00002 0.00614 0.00265 0.00879 1.18213 D19 -1.96562 -0.00003 0.00102 0.00018 0.00119 -1.96443 D20 -1.05395 0.00006 0.00587 0.00391 0.00980 -1.04415 D21 2.09029 0.00004 0.00075 0.00145 0.00219 2.09248 D22 -2.07913 -0.00001 -0.00020 -0.00877 -0.00898 -2.08811 D23 1.12371 0.00005 0.00239 -0.01118 -0.00879 1.11492 D24 1.93213 -0.00010 -0.00014 -0.00992 -0.01006 1.92207 D25 -1.14821 -0.00004 0.00246 -0.01233 -0.00987 -1.15808 D26 -0.34321 -0.00003 0.00032 -0.00851 -0.00820 -0.35141 D27 2.85963 0.00003 0.00291 -0.01092 -0.00801 2.85162 D28 -0.00369 0.00006 0.00174 -0.00034 0.00139 -0.00229 D29 3.12093 0.00010 0.00628 0.00117 0.00746 3.12839 D30 1.95869 0.00001 0.00138 0.00010 0.00147 1.96016 D31 -1.19988 0.00004 0.00592 0.00162 0.00754 -1.19234 D32 -2.09699 -0.00012 0.00090 -0.00140 -0.00051 -2.09749 D33 1.02763 -0.00009 0.00544 0.00012 0.00556 1.03319 D34 -3.13900 -0.00006 -0.00210 0.00358 0.00148 -3.13752 D35 0.03275 0.00005 -0.00015 0.00460 0.00445 0.03720 D36 3.13230 0.00005 -0.00077 0.00323 0.00247 3.13477 D37 0.04670 0.00011 0.00164 0.00098 0.00263 0.04932 D38 1.07063 -0.00003 0.00052 -0.00209 -0.00158 1.06906 D39 -3.13453 -0.00001 0.00051 -0.00185 -0.00134 -3.13587 D40 -1.05486 -0.00003 0.00045 -0.00184 -0.00139 -1.05625 D41 -0.95904 -0.00005 0.00067 -0.00287 -0.00220 -0.96124 D42 1.16627 -0.00004 0.00076 -0.00301 -0.00225 1.16402 D43 -3.04269 0.00000 0.00080 -0.00274 -0.00194 -3.04463 D44 0.00381 -0.00007 -0.00179 0.00036 -0.00144 0.00237 D45 -3.11811 -0.00010 -0.00706 -0.00141 -0.00846 -3.12658 D46 -3.13475 -0.00008 -0.00771 -0.00248 -0.01018 3.13826 D47 0.02651 -0.00012 -0.01297 -0.00425 -0.01720 0.00931 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.025266 0.001800 NO RMS Displacement 0.006306 0.001200 NO Predicted change in Energy=-6.810520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.419127 2.317102 0.073450 2 6 0 -0.842412 2.247137 0.142035 3 1 0 -2.825163 1.810651 -0.831193 4 1 0 -0.407611 1.700771 -0.723368 5 6 0 -3.216354 1.852824 1.264652 6 6 0 -0.189284 1.755867 1.406120 7 8 0 -4.019583 0.951649 1.293357 8 8 0 0.578592 2.324602 2.140358 9 8 0 -2.951234 2.631280 2.365697 10 8 0 -0.550759 0.439585 1.597785 11 6 0 -3.654243 2.285948 3.590423 12 1 0 -3.383542 1.270184 3.894156 13 1 0 -3.282155 3.039249 4.293772 14 1 0 -4.733772 2.368802 3.430658 15 6 0 -0.009807 -0.223782 2.771900 16 1 0 1.082231 -0.148872 2.772727 17 1 0 -0.431896 0.235554 3.670776 18 1 0 -0.352757 -1.255789 2.638886 19 6 0 -2.224773 3.824219 -0.086625 20 1 0 -2.967097 4.578654 -0.196895 21 6 0 -0.885298 3.765528 -0.025351 22 1 0 -0.068994 4.448825 -0.057261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579756 0.000000 3 H 1.113434 2.251443 0.000000 4 H 2.249662 1.111976 2.422448 0.000000 5 C 1.506681 2.655438 2.132458 3.444471 0.000000 6 C 2.657667 1.505269 3.457807 2.141360 3.031924 7 O 2.431891 3.619150 2.584229 4.204129 1.207525 8 O 3.641220 2.453273 4.547506 3.092360 3.923143 9 O 2.374077 3.088586 3.302943 4.108307 1.374257 10 O 3.056054 2.339127 3.598982 2.645530 3.035394 11 C 3.727678 4.449638 4.523712 5.430640 2.405941 12 H 4.077246 4.635752 4.788822 5.510273 2.698465 13 H 4.367772 4.880236 5.289949 5.935168 3.253844 14 H 4.078125 5.096325 4.702945 6.034722 2.694508 15 C 4.420696 3.703359 5.004741 4.009869 4.106828 16 H 5.062276 4.045449 5.665307 4.226522 4.975833 17 H 4.606809 4.082524 5.336327 4.632057 4.019726 18 H 4.859722 4.329494 5.249505 4.477612 4.444342 19 C 1.528005 2.109596 2.229194 2.866453 2.587583 20 H 2.342643 3.172559 2.843294 3.887204 3.102967 21 C 2.111950 1.528191 2.869496 2.231286 3.279691 22 H 3.175603 2.342076 3.892994 2.847835 4.288654 6 7 8 9 10 6 C 0.000000 7 O 3.915440 0.000000 8 O 1.205072 4.872948 0.000000 9 O 3.052130 2.261071 3.550281 0.000000 10 O 1.378404 3.519606 2.263428 3.339984 0.000000 11 C 4.130146 2.681480 4.474492 1.453765 4.124473 12 H 4.077928 2.696325 4.459385 2.091808 3.740037 13 H 4.421702 3.728855 4.478088 1.998354 4.635420 14 H 5.012665 2.662038 5.466996 2.092960 4.957712 15 C 2.411758 4.432384 2.690599 4.119269 1.453008 16 H 2.666908 5.424775 2.602233 4.915665 2.096050 17 H 2.738408 4.363073 2.779818 3.713462 2.086396 18 H 3.258298 4.486517 3.732980 4.683590 1.999348 19 C 3.263370 3.657507 3.881644 2.822186 4.134647 20 H 4.272473 4.060018 4.807849 3.218601 5.117759 21 C 2.563646 4.413689 2.984884 3.357338 3.715963 22 H 3.067242 5.446243 3.124295 4.181088 4.364089 11 12 13 14 15 11 C 0.000000 12 H 1.094216 0.000000 13 H 1.095725 1.816470 0.000000 14 H 1.094428 1.801364 1.817047 0.000000 15 C 4.500071 3.856616 4.865360 5.428748 0.000000 16 H 5.388058 4.818139 5.614763 6.371613 1.094605 17 H 3.820222 3.135694 4.046333 4.807759 1.094133 18 H 4.934484 4.140278 5.455948 5.740893 1.095603 19 C 4.234424 4.869545 4.574069 4.559013 5.428035 20 H 4.480229 5.277888 4.757638 4.600405 6.373594 21 C 4.788532 5.275463 4.992717 5.357761 4.950323 22 H 5.553165 6.058357 5.589525 6.184839 5.462683 16 17 18 19 20 16 H 0.000000 17 H 1.801903 0.000000 18 H 1.817242 1.815258 0.000000 19 C 5.907422 5.496453 6.061299 0.000000 20 H 6.896754 6.344182 6.994080 1.064131 0.000000 21 C 5.198359 5.131047 5.709237 1.342161 2.241537 22 H 5.520233 5.637518 6.316039 2.244633 2.904368 21 22 21 C 0.000000 22 H 1.065018 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 0.955576 1.009986 0.822330 2 6 0 -0.526058 1.447348 0.492019 3 1 0 1.241097 1.245664 1.872410 4 1 0 -1.031967 1.912773 1.366048 5 6 0 1.372543 -0.408713 0.533330 6 6 0 -1.458936 0.445580 -0.134108 7 8 0 1.764260 -1.226428 1.330837 8 8 0 -2.033099 0.493561 -1.192519 9 8 0 1.296796 -0.677624 -0.812230 10 8 0 -1.649200 -0.587068 0.758883 11 6 0 1.668555 -2.019907 -1.228766 12 1 0 0.999155 -2.747487 -0.759895 13 1 0 1.531307 -1.973942 -2.314889 14 1 0 2.709366 -2.215604 -0.952746 15 6 0 -2.534007 -1.660675 0.339695 16 1 0 -3.507928 -1.251134 0.053491 17 1 0 -2.076698 -2.197457 -0.496881 18 1 0 -2.595606 -2.281069 1.240618 19 6 0 1.368004 2.074854 -0.192933 20 1 0 2.348553 2.348505 -0.502796 21 6 0 0.109237 2.444623 -0.476078 22 1 0 -0.376828 3.141662 -1.118059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0992254 0.9213023 0.6634351 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 434.2963725763 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000332 -0.001301 -0.003227 Ang= -0.40 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) = -0.205803268224 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9948 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 0.000023928 -0.000005251 -0.000090756 2 6 -0.000083998 -0.000230971 0.000210409 3 1 -0.000001354 0.000017271 0.000045164 4 1 0.000046016 -0.000007111 -0.000047814 5 6 -0.000071970 -0.000293957 -0.000126325 6 6 -0.000114396 0.000400777 0.000066235 7 8 0.000086568 0.000180414 0.000047536 8 8 0.000027968 -0.000112380 -0.000098869 9 8 0.000115992 0.000070987 -0.000009867 10 8 0.000110590 -0.000227510 -0.000005983 11 6 -0.000028279 -0.000017385 0.000073356 12 1 -0.000016987 0.000010938 -0.000018873 13 1 -0.000018611 -0.000024426 -0.000029262 14 1 -0.000000287 0.000015241 0.000010417 15 6 -0.000115583 0.000085755 0.000028542 16 1 0.000011977 -0.000031931 -0.000009181 17 1 0.000037348 0.000007885 -0.000026540 18 1 0.000006085 -0.000004576 -0.000024963 19 6 0.000182475 0.000102627 0.000120943 20 1 -0.000039236 -0.000042985 -0.000057513 21 6 -0.000197551 0.000129073 -0.000086535 22 1 0.000039306 -0.000022485 0.000029877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400777 RMS 0.000104471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191096 RMS 0.000047346 Search for a local minimum. Step number 19 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -6.99D-06 DEPred=-6.81D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 6.0326D-01 1.1604D-01 Trust test= 1.03D+00 RLast= 3.87D-02 DXMaxT set to 3.59D-01 ITU= 1 1 1 0 0 1 -1 1 0 0 0 0 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00110 0.00214 0.00653 0.01015 0.01155 Eigenvalues --- 0.01210 0.01279 0.01295 0.02135 0.03141 Eigenvalues --- 0.03287 0.03480 0.03738 0.05552 0.06096 Eigenvalues --- 0.06688 0.07500 0.08383 0.10376 0.10405 Eigenvalues --- 0.10819 0.11015 0.11040 0.14555 0.15788 Eigenvalues --- 0.15971 0.15993 0.16001 0.16014 0.16035 Eigenvalues --- 0.16112 0.18291 0.20429 0.23550 0.24075 Eigenvalues --- 0.24967 0.25186 0.25582 0.25829 0.27512 Eigenvalues --- 0.28901 0.30283 0.32532 0.32606 0.35581 Eigenvalues --- 0.36747 0.37193 0.37219 0.37226 0.37231 Eigenvalues --- 0.37239 0.37255 0.37517 0.39424 0.40913 Eigenvalues --- 0.42632 0.53170 0.66220 0.80155 0.86034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.13300577D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02822 -0.04431 0.02402 0.00313 -0.01107 Iteration 1 RMS(Cart)= 0.00579396 RMS(Int)= 0.00003429 Iteration 2 RMS(Cart)= 0.00003444 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98531 -0.00009 0.00002 -0.00010 -0.00009 2.98522 R2 2.10409 -0.00004 0.00000 -0.00008 -0.00009 2.10400 R3 2.84721 -0.00006 -0.00008 -0.00013 -0.00020 2.84701 R4 2.88751 0.00005 0.00002 0.00012 0.00014 2.88765 R5 2.10133 0.00006 0.00000 -0.00005 -0.00005 2.10128 R6 2.84455 -0.00011 -0.00008 -0.00020 -0.00028 2.84426 R7 2.88786 0.00011 0.00003 0.00017 0.00020 2.88806 R8 2.28189 -0.00019 -0.00004 -0.00004 -0.00008 2.28181 R9 2.59697 0.00006 -0.00007 0.00019 0.00012 2.59709 R10 2.27726 -0.00010 -0.00003 -0.00018 -0.00021 2.27705 R11 2.60481 0.00014 0.00000 0.00054 0.00054 2.60534 R12 2.74722 0.00006 0.00000 0.00018 0.00019 2.74740 R13 2.74579 -0.00007 -0.00001 -0.00024 -0.00024 2.74554 R14 2.06777 -0.00002 0.00001 -0.00012 -0.00011 2.06766 R15 2.07062 -0.00004 0.00000 -0.00009 -0.00009 2.07053 R16 2.06817 0.00000 0.00001 -0.00008 -0.00008 2.06809 R17 2.06850 0.00001 0.00001 -0.00006 -0.00005 2.06846 R18 2.06761 -0.00003 0.00001 -0.00011 -0.00010 2.06751 R19 2.07039 0.00001 0.00001 -0.00006 -0.00005 2.07034 R20 2.01092 0.00000 0.00000 0.00004 0.00004 2.01096 R21 2.53632 -0.00014 -0.00001 0.00006 0.00004 2.53636 R22 2.01259 0.00001 0.00001 0.00007 0.00008 2.01267 A1 1.95962 0.00003 0.00004 -0.00002 0.00002 1.95964 A2 2.07161 -0.00004 -0.00002 0.00045 0.00043 2.07204 A3 1.49200 0.00002 0.00000 0.00008 0.00007 1.49207 A4 1.88519 0.00001 -0.00003 0.00000 -0.00002 1.88517 A5 1.99315 0.00000 0.00004 -0.00004 0.00000 1.99315 A6 2.04211 -0.00001 -0.00002 -0.00046 -0.00048 2.04164 A7 1.95869 0.00000 -0.00001 0.00022 0.00021 1.95890 A8 2.07598 0.00005 0.00005 0.00026 0.00030 2.07629 A9 1.49395 -0.00003 -0.00001 -0.00001 -0.00002 1.49393 A10 1.90026 -0.00001 -0.00003 -0.00006 -0.00009 1.90017 A11 1.99756 0.00000 -0.00001 -0.00037 -0.00038 1.99718 A12 2.01355 -0.00001 0.00002 -0.00004 -0.00002 2.01353 A13 2.21521 0.00012 0.00002 -0.00009 -0.00006 2.21515 A14 1.93564 -0.00009 -0.00004 0.00010 0.00005 1.93569 A15 2.13179 -0.00003 0.00001 0.00000 0.00001 2.13180 A16 2.25766 0.00006 0.00001 0.00070 0.00071 2.25837 A17 1.89088 -0.00004 -0.00005 -0.00054 -0.00059 1.89029 A18 2.13301 -0.00003 0.00003 -0.00028 -0.00026 2.13275 A19 2.03434 -0.00006 -0.00003 -0.00016 -0.00019 2.03414 A20 2.03834 0.00001 -0.00002 0.00019 0.00017 2.03851 A21 1.91211 0.00000 0.00000 -0.00005 -0.00006 1.91206 A22 1.78569 0.00000 -0.00002 0.00001 -0.00001 1.78568 A23 1.91350 0.00001 0.00000 -0.00014 -0.00014 1.91336 A24 1.95628 0.00001 0.00001 0.00015 0.00016 1.95645 A25 1.93352 0.00000 0.00000 0.00004 0.00004 1.93357 A26 1.95694 -0.00001 0.00000 -0.00002 -0.00001 1.95693 A27 1.91855 0.00001 0.00000 -0.00012 -0.00012 1.91843 A28 1.90558 0.00001 0.00000 0.00015 0.00015 1.90573 A29 1.78790 -0.00003 -0.00003 -0.00003 -0.00006 1.78784 A30 1.93427 0.00000 0.00001 -0.00001 0.00000 1.93427 A31 1.95718 -0.00002 0.00001 -0.00017 -0.00016 1.95702 A32 1.95458 0.00003 0.00002 0.00017 0.00019 1.95477 A33 2.24133 -0.00006 -0.00002 -0.00022 -0.00026 2.24107 A34 1.64991 0.00000 0.00001 -0.00006 -0.00006 1.64985 A35 2.39194 0.00005 0.00003 0.00029 0.00031 2.39225 A36 1.64733 0.00001 0.00000 0.00000 0.00000 1.64733 A37 2.23857 -0.00005 -0.00003 -0.00006 -0.00008 2.23849 A38 2.39722 0.00004 0.00003 0.00006 0.00009 2.39731 D1 -0.00349 0.00001 -0.00012 0.00037 0.00025 -0.00324 D2 -2.24989 -0.00002 -0.00011 -0.00001 -0.00012 -2.25001 D3 1.99746 -0.00001 -0.00013 -0.00001 -0.00014 1.99732 D4 2.21733 0.00001 -0.00014 0.00078 0.00064 2.21797 D5 -0.02907 -0.00002 -0.00013 0.00039 0.00027 -0.02880 D6 -2.06490 -0.00001 -0.00015 0.00039 0.00024 -2.06466 D7 -1.99893 0.00000 -0.00017 0.00038 0.00022 -1.99872 D8 2.03785 -0.00003 -0.00016 0.00000 -0.00016 2.03769 D9 0.00202 -0.00002 -0.00018 0.00000 -0.00018 0.00184 D10 -2.07923 -0.00004 0.00002 -0.01057 -0.01054 -2.08977 D11 1.09746 -0.00002 0.00030 -0.01081 -0.01051 1.08695 D12 0.17626 -0.00004 0.00004 -0.01020 -0.01016 0.16609 D13 -2.93024 -0.00001 0.00031 -0.01044 -0.01013 -2.94037 D14 2.45397 -0.00003 0.00005 -0.01065 -0.01059 2.44338 D15 -0.65252 -0.00001 0.00033 -0.01089 -0.01056 -0.66308 D16 -3.13892 0.00000 0.00110 -0.00137 -0.00026 -3.13919 D17 -0.00230 0.00002 0.00020 0.00000 0.00020 -0.00209 D18 1.18213 -0.00004 0.00106 -0.00137 -0.00032 1.18181 D19 -1.96443 -0.00002 0.00016 -0.00001 0.00015 -1.96428 D20 -1.04415 -0.00004 0.00107 -0.00090 0.00017 -1.04398 D21 2.09248 -0.00002 0.00017 0.00046 0.00063 2.09311 D22 -2.08811 -0.00003 -0.00004 -0.00182 -0.00186 -2.08997 D23 1.11492 0.00005 0.00026 0.00041 0.00067 1.11559 D24 1.92207 -0.00006 -0.00004 -0.00232 -0.00236 1.91971 D25 -1.15808 0.00002 0.00026 -0.00009 0.00018 -1.15791 D26 -0.35141 -0.00004 -0.00001 -0.00172 -0.00173 -0.35313 D27 2.85162 0.00004 0.00029 0.00051 0.00081 2.85243 D28 -0.00229 0.00002 0.00020 0.00000 0.00020 -0.00209 D29 3.12839 0.00001 0.00032 0.00026 0.00058 3.12897 D30 1.96016 0.00001 0.00019 0.00020 0.00039 1.96055 D31 -1.19234 0.00000 0.00031 0.00045 0.00076 -1.19158 D32 -2.09749 -0.00002 0.00015 -0.00028 -0.00013 -2.09762 D33 1.03319 -0.00003 0.00027 -0.00002 0.00025 1.03344 D34 -3.13752 -0.00006 -0.00020 -0.00425 -0.00445 3.14121 D35 0.03720 -0.00004 0.00006 -0.00448 -0.00442 0.03278 D36 3.13477 -0.00001 -0.00007 0.00100 0.00093 3.13570 D37 0.04932 0.00007 0.00021 0.00299 0.00320 0.05253 D38 1.06906 -0.00002 -0.00001 -0.00228 -0.00229 1.06677 D39 -3.13587 -0.00001 -0.00001 -0.00212 -0.00213 -3.13801 D40 -1.05625 -0.00002 -0.00002 -0.00220 -0.00222 -1.05846 D41 -0.96124 -0.00005 -0.00003 -0.00347 -0.00351 -0.96475 D42 1.16402 -0.00003 -0.00003 -0.00346 -0.00348 1.16054 D43 -3.04463 -0.00001 -0.00002 -0.00320 -0.00323 -3.04785 D44 0.00237 -0.00002 -0.00021 0.00000 -0.00021 0.00216 D45 -3.12658 -0.00001 -0.00035 -0.00029 -0.00064 -3.12722 D46 3.13826 0.00000 -0.00125 0.00157 0.00032 3.13858 D47 0.00931 0.00002 -0.00139 0.00127 -0.00011 0.00920 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.023300 0.001800 NO RMS Displacement 0.005794 0.001200 NO Predicted change in Energy=-1.746928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.419199 2.316351 0.072694 2 6 0 -0.842531 2.247602 0.142507 3 1 0 -2.824187 1.808987 -0.831849 4 1 0 -0.406457 1.701217 -0.722211 5 6 0 -3.217455 1.852974 1.263422 6 6 0 -0.189636 1.757963 1.407168 7 8 0 -4.027566 0.957964 1.289735 8 8 0 0.578725 2.326591 2.140803 9 8 0 -2.944042 2.624422 2.367447 10 8 0 -0.549911 0.441027 1.598640 11 6 0 -3.651648 2.282393 3.590569 12 1 0 -3.394354 1.261728 3.889274 13 1 0 -3.269825 3.027360 4.297495 14 1 0 -4.729922 2.380222 3.431070 15 6 0 -0.010360 -0.221475 2.773730 16 1 0 1.081775 -0.148356 2.774541 17 1 0 -0.431747 0.239760 3.671898 18 1 0 -0.354816 -1.253111 2.641961 19 6 0 -2.225942 3.823589 -0.088261 20 1 0 -2.968998 4.577149 -0.199796 21 6 0 -0.886434 3.765922 -0.026212 22 1 0 -0.070507 4.449708 -0.058569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579710 0.000000 3 H 1.113387 2.251381 0.000000 4 H 2.249754 1.111951 2.422613 0.000000 5 C 1.506574 2.655645 2.132313 3.444921 0.000000 6 C 2.657738 1.505119 3.457840 2.141141 3.032718 7 O 2.431717 3.622672 2.583308 4.208656 1.207483 8 O 3.642077 2.453444 4.548009 3.091686 3.924932 9 O 2.374081 3.083619 3.303755 4.103369 1.374321 10 O 3.056075 2.338731 3.598740 2.644808 3.036734 11 C 3.727671 4.447638 4.524002 5.428545 2.405938 12 H 4.077921 4.639182 4.786814 5.512392 2.697399 13 H 4.367842 4.874803 5.290860 5.929163 3.253847 14 H 4.077034 5.093530 4.704319 6.033501 2.695226 15 C 4.420256 3.702996 5.004058 4.009393 4.107289 16 H 5.062764 4.046130 5.665137 4.226467 4.977166 17 H 4.606133 4.081270 5.335727 4.630841 4.020371 18 H 4.858381 4.328986 5.248009 4.477541 4.443291 19 C 1.528078 2.109696 2.229224 2.866511 2.587174 20 H 2.342592 3.172669 2.843093 3.887225 3.102236 21 C 2.111967 1.528296 2.869413 2.231098 3.279662 22 H 3.175657 2.342163 3.892830 2.847365 4.288820 6 7 8 9 10 6 C 0.000000 7 O 3.922180 0.000000 8 O 1.204963 4.880100 0.000000 9 O 3.042966 2.261099 3.542592 0.000000 10 O 1.378688 3.529410 2.263429 3.330187 0.000000 11 C 4.126475 2.681280 4.472118 1.453863 4.120581 12 H 4.083787 2.692737 4.469501 2.091811 3.743181 13 H 4.410546 3.728698 4.466960 1.998393 4.622863 14 H 5.009749 2.664852 5.463461 2.092915 4.958908 15 C 2.412012 4.441989 2.690772 4.107394 1.452879 16 H 2.668379 5.434516 2.603852 4.905224 2.095832 17 H 2.737253 4.372691 2.778519 3.701328 2.086352 18 H 3.258614 4.495160 3.733219 4.670622 1.999170 19 C 3.263382 3.654659 3.882768 2.825628 4.134785 20 H 4.272587 4.054351 4.809340 3.225601 5.117994 21 C 2.563592 4.413961 2.985685 3.356542 3.715954 22 H 3.067258 5.446882 3.125118 4.180243 4.364138 11 12 13 14 15 11 C 0.000000 12 H 1.094158 0.000000 13 H 1.095677 1.816483 0.000000 14 H 1.094388 1.801311 1.816966 0.000000 15 C 4.493947 3.859500 4.847773 5.429106 0.000000 16 H 5.383283 4.823556 5.598301 6.371857 1.094580 17 H 3.814017 3.141450 4.027005 4.807690 1.094080 18 H 4.926332 4.137511 5.436957 5.741546 1.095576 19 C 4.235766 4.873305 4.578048 4.554000 5.427922 20 H 4.483167 5.281424 4.766336 4.594619 6.373554 21 C 4.788358 5.281257 4.992040 5.352136 4.950405 22 H 5.553201 6.066024 5.588739 6.178229 5.463102 16 17 18 19 20 16 H 0.000000 17 H 1.801841 0.000000 18 H 1.817101 1.815311 0.000000 19 C 5.908720 5.495612 6.060372 0.000000 20 H 6.898249 6.343547 6.992958 1.064155 0.000000 21 C 5.199964 5.129967 5.708980 1.342184 2.241717 22 H 5.522360 5.636536 6.316315 2.244729 2.904727 21 22 21 C 0.000000 22 H 1.065058 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 0.958367 1.009586 0.820229 2 6 0 -0.523321 1.447946 0.491707 3 1 0 1.245501 1.245547 1.869757 4 1 0 -1.027776 1.914466 1.365960 5 6 0 1.374527 -0.409220 0.531156 6 6 0 -1.458033 0.447064 -0.132738 7 8 0 1.776419 -1.223645 1.326900 8 8 0 -2.035282 0.495333 -1.189332 9 8 0 1.284438 -0.682614 -0.812682 10 8 0 -1.648349 -0.584534 0.761894 11 6 0 1.659455 -2.024021 -1.229461 12 1 0 1.001592 -2.754224 -0.748625 13 1 0 1.506946 -1.983005 -2.313697 14 1 0 2.705261 -2.211565 -0.967158 15 6 0 -2.533794 -1.658275 0.344850 16 1 0 -3.508806 -1.248994 0.062105 17 1 0 -2.079010 -2.194296 -0.493520 18 1 0 -2.592316 -2.279113 1.245639 19 6 0 1.370395 2.073603 -0.196197 20 1 0 2.350906 2.346216 -0.507171 21 6 0 0.111536 2.444435 -0.477650 22 1 0 -0.374904 3.141944 -1.118903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0994978 0.9216367 0.6634075 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 434.3213534919 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000461 -0.001306 0.000516 Ang= 0.17 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) = -0.205805542689 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9948 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 0.000120474 -0.000008888 -0.000093182 2 6 -0.000108759 -0.000043385 0.000156917 3 1 -0.000005906 0.000009852 0.000015196 4 1 0.000036119 -0.000039887 -0.000063010 5 6 -0.000039099 -0.000203339 -0.000048987 6 6 -0.000039658 0.000059183 -0.000010788 7 8 0.000037666 0.000130082 0.000051098 8 8 0.000021650 0.000004030 -0.000009765 9 8 -0.000028571 0.000089591 -0.000004469 10 8 0.000041682 -0.000103679 -0.000024445 11 6 0.000050390 -0.000028381 0.000031254 12 1 -0.000018347 -0.000025802 0.000009108 13 1 -0.000011323 -0.000010151 -0.000015366 14 1 -0.000004616 0.000019037 0.000001124 15 6 -0.000077884 0.000077955 0.000017855 16 1 0.000028603 -0.000023600 -0.000007099 17 1 0.000026410 0.000009257 0.000002892 18 1 -0.000000621 -0.000020798 -0.000012256 19 6 0.000200729 0.000061968 0.000097983 20 1 -0.000009247 -0.000038634 -0.000050939 21 6 -0.000236249 0.000115624 -0.000088101 22 1 0.000016557 -0.000030034 0.000044980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236249 RMS 0.000069887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000183463 RMS 0.000034269 Search for a local minimum. Step number 20 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -2.27D-06 DEPred=-1.75D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 6.0326D-01 8.3259D-02 Trust test= 1.30D+00 RLast= 2.78D-02 DXMaxT set to 3.59D-01 ITU= 1 1 1 1 0 0 1 -1 1 0 0 0 0 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00107 0.00139 0.00706 0.01057 0.01135 Eigenvalues --- 0.01257 0.01293 0.01348 0.02097 0.03142 Eigenvalues --- 0.03301 0.03539 0.03649 0.05547 0.06058 Eigenvalues --- 0.06686 0.07459 0.08260 0.10371 0.10409 Eigenvalues --- 0.10743 0.10983 0.11047 0.14346 0.15830 Eigenvalues --- 0.15957 0.15997 0.16008 0.16025 0.16070 Eigenvalues --- 0.16139 0.18993 0.20486 0.23331 0.23936 Eigenvalues --- 0.25092 0.25288 0.25674 0.25817 0.27754 Eigenvalues --- 0.29101 0.29844 0.32513 0.32696 0.35766 Eigenvalues --- 0.36800 0.37151 0.37196 0.37229 0.37233 Eigenvalues --- 0.37241 0.37255 0.37782 0.39519 0.40810 Eigenvalues --- 0.42671 0.52524 0.65877 0.80780 0.84623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.21242029D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49841 -0.34462 -0.09142 -0.08234 0.01998 Iteration 1 RMS(Cart)= 0.00712083 RMS(Int)= 0.00003030 Iteration 2 RMS(Cart)= 0.00003753 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98522 -0.00011 0.00017 -0.00042 -0.00025 2.98497 R2 2.10400 -0.00001 -0.00004 -0.00004 -0.00007 2.10392 R3 2.84701 0.00004 -0.00010 0.00017 0.00006 2.84708 R4 2.88765 0.00003 0.00015 0.00010 0.00025 2.88790 R5 2.10128 0.00008 -0.00008 0.00028 0.00020 2.10148 R6 2.84426 -0.00004 -0.00016 -0.00007 -0.00023 2.84404 R7 2.88806 0.00008 0.00012 0.00031 0.00043 2.88849 R8 2.28181 -0.00012 -0.00007 -0.00012 -0.00019 2.28162 R9 2.59709 0.00004 -0.00009 0.00024 0.00015 2.59724 R10 2.27705 0.00001 -0.00021 0.00006 -0.00015 2.27690 R11 2.60534 0.00005 0.00036 0.00016 0.00052 2.60586 R12 2.74740 0.00002 0.00012 0.00009 0.00021 2.74761 R13 2.74554 -0.00003 -0.00017 -0.00007 -0.00024 2.74531 R14 2.06766 0.00002 -0.00006 0.00007 0.00001 2.06767 R15 2.07053 -0.00002 -0.00003 -0.00008 -0.00011 2.07042 R16 2.06809 0.00001 -0.00006 0.00001 -0.00005 2.06804 R17 2.06846 0.00003 -0.00004 0.00008 0.00004 2.06850 R18 2.06751 0.00000 -0.00005 -0.00001 -0.00006 2.06745 R19 2.07034 0.00002 -0.00004 0.00006 0.00002 2.07036 R20 2.01096 -0.00002 0.00004 -0.00003 0.00000 2.01096 R21 2.53636 -0.00018 -0.00015 -0.00029 -0.00044 2.53592 R22 2.01267 -0.00001 0.00005 0.00001 0.00005 2.01272 A1 1.95964 0.00001 -0.00011 0.00034 0.00024 1.95987 A2 2.07204 -0.00002 0.00061 -0.00009 0.00052 2.07256 A3 1.49207 0.00001 -0.00003 0.00009 0.00006 1.49213 A4 1.88517 0.00001 -0.00013 0.00017 0.00004 1.88521 A5 1.99315 0.00000 0.00003 0.00006 0.00009 1.99324 A6 2.04164 -0.00001 -0.00033 -0.00059 -0.00092 2.04071 A7 1.95890 0.00000 0.00024 -0.00017 0.00007 1.95897 A8 2.07629 0.00004 0.00017 0.00061 0.00079 2.07708 A9 1.49393 -0.00003 -0.00007 -0.00003 -0.00011 1.49383 A10 1.90017 -0.00002 -0.00012 -0.00029 -0.00041 1.89976 A11 1.99718 0.00001 -0.00022 -0.00024 -0.00047 1.99672 A12 2.01353 0.00001 0.00002 0.00018 0.00020 2.01373 A13 2.21515 0.00010 -0.00018 0.00033 0.00015 2.21530 A14 1.93569 -0.00004 0.00014 -0.00009 0.00005 1.93574 A15 2.13180 -0.00006 0.00004 -0.00027 -0.00022 2.13158 A16 2.25837 -0.00002 0.00058 -0.00020 0.00038 2.25875 A17 1.89029 0.00002 -0.00046 0.00026 -0.00019 1.89009 A18 2.13275 0.00000 -0.00018 -0.00008 -0.00026 2.13250 A19 2.03414 -0.00002 -0.00013 -0.00008 -0.00021 2.03394 A20 2.03851 -0.00004 0.00010 -0.00019 -0.00009 2.03842 A21 1.91206 0.00003 -0.00003 0.00029 0.00026 1.91232 A22 1.78568 0.00000 -0.00002 -0.00002 -0.00005 1.78564 A23 1.91336 -0.00002 -0.00015 -0.00017 -0.00033 1.91303 A24 1.95645 0.00001 0.00011 0.00011 0.00023 1.95667 A25 1.93357 -0.00001 0.00004 -0.00003 0.00001 1.93358 A26 1.95693 -0.00001 0.00003 -0.00017 -0.00013 1.95679 A27 1.91843 0.00000 -0.00013 -0.00003 -0.00016 1.91827 A28 1.90573 0.00002 0.00008 0.00025 0.00033 1.90605 A29 1.78784 -0.00001 -0.00004 -0.00005 -0.00009 1.78775 A30 1.93427 -0.00001 0.00001 -0.00006 -0.00005 1.93422 A31 1.95702 -0.00002 -0.00005 -0.00026 -0.00031 1.95671 A32 1.95477 0.00002 0.00012 0.00017 0.00029 1.95507 A33 2.24107 -0.00004 -0.00013 -0.00024 -0.00037 2.24070 A34 1.64985 0.00001 0.00002 -0.00002 0.00000 1.64984 A35 2.39225 0.00003 0.00011 0.00027 0.00038 2.39263 A36 1.64733 0.00001 0.00008 -0.00004 0.00005 1.64738 A37 2.23849 -0.00005 0.00000 -0.00028 -0.00028 2.23820 A38 2.39731 0.00003 -0.00010 0.00032 0.00023 2.39753 D1 -0.00324 0.00000 0.00023 0.00089 0.00113 -0.00211 D2 -2.25001 0.00000 0.00000 0.00091 0.00091 -2.24910 D3 1.99732 0.00000 -0.00001 0.00060 0.00058 1.99790 D4 2.21797 0.00001 0.00050 0.00141 0.00191 2.21988 D5 -0.02880 0.00001 0.00027 0.00142 0.00169 -0.02711 D6 -2.06466 0.00001 0.00026 0.00111 0.00137 -2.06329 D7 -1.99872 0.00000 0.00023 0.00076 0.00098 -1.99773 D8 2.03769 -0.00001 -0.00001 0.00077 0.00076 2.03846 D9 0.00184 -0.00001 -0.00002 0.00046 0.00044 0.00228 D10 -2.08977 -0.00003 -0.00683 -0.00574 -0.01257 -2.10235 D11 1.08695 -0.00001 -0.00680 -0.00499 -0.01179 1.07516 D12 0.16609 -0.00001 -0.00658 -0.00516 -0.01174 0.15435 D13 -2.94037 0.00000 -0.00655 -0.00440 -0.01096 -2.95133 D14 2.44338 -0.00001 -0.00695 -0.00542 -0.01237 2.43101 D15 -0.66308 0.00000 -0.00692 -0.00467 -0.01159 -0.67467 D16 -3.13919 -0.00001 0.00048 -0.00178 -0.00131 -3.14049 D17 -0.00209 0.00001 0.00002 -0.00052 -0.00050 -0.00259 D18 1.18181 -0.00002 0.00061 -0.00221 -0.00160 1.18021 D19 -1.96428 -0.00001 0.00015 -0.00095 -0.00080 -1.96508 D20 -1.04398 -0.00003 0.00109 -0.00195 -0.00086 -1.04484 D21 2.09311 -0.00001 0.00063 -0.00070 -0.00006 2.09305 D22 -2.08997 0.00000 -0.00190 -0.00119 -0.00309 -2.09306 D23 1.11559 0.00001 -0.00094 -0.00085 -0.00179 1.11380 D24 1.91971 -0.00001 -0.00229 -0.00121 -0.00350 1.91622 D25 -1.15791 0.00000 -0.00133 -0.00087 -0.00220 -1.16010 D26 -0.35313 -0.00001 -0.00188 -0.00076 -0.00265 -0.35578 D27 2.85243 0.00000 -0.00092 -0.00043 -0.00135 2.85108 D28 -0.00209 0.00001 0.00002 -0.00052 -0.00050 -0.00259 D29 3.12897 0.00000 -0.00068 -0.00011 -0.00079 3.12818 D30 1.96055 0.00000 0.00023 -0.00076 -0.00052 1.96002 D31 -1.19158 -0.00001 -0.00047 -0.00034 -0.00081 -1.19239 D32 -2.09762 -0.00002 -0.00014 -0.00123 -0.00137 -2.09899 D33 1.03344 -0.00003 -0.00084 -0.00082 -0.00166 1.03178 D34 3.14121 0.00002 -0.00165 0.00287 0.00122 -3.14075 D35 0.03278 0.00003 -0.00162 0.00358 0.00195 0.03474 D36 3.13570 0.00000 0.00083 0.00016 0.00099 3.13670 D37 0.05253 0.00001 0.00168 0.00047 0.00215 0.05468 D38 1.06677 -0.00002 -0.00151 -0.00227 -0.00379 1.06298 D39 -3.13801 0.00000 -0.00141 -0.00203 -0.00343 -3.14144 D40 -1.05846 -0.00003 -0.00145 -0.00231 -0.00376 -1.06223 D41 -0.96475 -0.00004 -0.00228 -0.00317 -0.00544 -0.97019 D42 1.16054 -0.00003 -0.00229 -0.00311 -0.00540 1.15514 D43 -3.04785 -0.00001 -0.00214 -0.00283 -0.00496 -3.05282 D44 0.00216 -0.00001 -0.00002 0.00054 0.00052 0.00268 D45 -3.12722 0.00000 0.00079 0.00007 0.00086 -3.12636 D46 3.13858 0.00001 -0.00055 0.00199 0.00144 3.14002 D47 0.00920 0.00002 0.00027 0.00151 0.00178 0.01098 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.030128 0.001800 NO RMS Displacement 0.007124 0.001200 NO Predicted change in Energy=-1.193541D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.419214 2.315756 0.070625 2 6 0 -0.842727 2.248577 0.143012 3 1 0 -2.822524 1.807014 -0.833846 4 1 0 -0.404591 1.702525 -0.721011 5 6 0 -3.219585 1.854169 1.260672 6 6 0 -0.190393 1.760134 1.408282 7 8 0 -4.037837 0.966661 1.284466 8 8 0 0.578786 2.328501 2.141133 9 8 0 -2.937841 2.618516 2.367636 10 8 0 -0.551276 0.443234 1.600836 11 6 0 -3.645518 2.276058 3.590728 12 1 0 -3.398508 1.250768 3.882207 13 1 0 -3.253881 3.012444 4.301178 14 1 0 -4.723060 2.386579 3.434793 15 6 0 -0.013388 -0.217859 2.777325 16 1 0 1.079087 -0.149642 2.776446 17 1 0 -0.431417 0.247939 3.674669 18 1 0 -0.362332 -1.248430 2.648976 19 6 0 -2.227195 3.823149 -0.091623 20 1 0 -2.971067 4.575450 -0.206189 21 6 0 -0.887991 3.766971 -0.026736 22 1 0 -0.072565 4.451474 -0.057518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579577 0.000000 3 H 1.113348 2.251405 0.000000 4 H 2.249766 1.112058 2.422818 0.000000 5 C 1.506608 2.655970 2.132343 3.445904 0.000000 6 C 2.658136 1.505000 3.457954 2.140815 3.034245 7 O 2.431750 3.626976 2.582717 4.214726 1.207383 8 O 3.643511 2.453482 4.548775 3.090428 3.927827 9 O 2.374215 3.078199 3.304741 4.098309 1.374400 10 O 3.055663 2.338687 3.598074 2.645430 3.037487 11 C 3.727804 4.443326 4.524840 5.424357 2.405945 12 H 4.076932 4.637803 4.783547 5.509740 2.696026 13 H 4.368023 4.866981 5.292221 5.920873 3.253837 14 H 4.078032 5.090369 4.708419 6.032231 2.696423 15 C 4.419663 3.702798 5.003190 4.009896 4.107705 16 H 5.063374 4.047196 5.664386 4.226585 4.979097 17 H 4.606119 4.079746 5.336179 4.630177 4.022591 18 H 4.856138 4.328936 5.245791 4.479590 4.440428 19 C 1.528211 2.109759 2.229374 2.866194 2.586585 20 H 2.342517 3.172713 2.842578 3.886585 3.101420 21 C 2.111906 1.528523 2.869717 2.231061 3.279110 22 H 3.175606 2.342246 3.893343 2.847312 4.288048 6 7 8 9 10 6 C 0.000000 7 O 3.930363 0.000000 8 O 1.204885 4.888936 0.000000 9 O 3.034081 2.260945 3.535827 0.000000 10 O 1.378963 3.539798 2.263447 3.318965 0.000000 11 C 4.119119 2.680910 4.466411 1.453974 4.110140 12 H 4.083107 2.690300 4.473445 2.092098 3.736776 13 H 4.395690 3.728319 4.452293 1.998411 4.603995 14 H 5.004423 2.666384 5.457701 2.092756 4.954167 15 C 2.412067 4.452853 2.690606 4.094544 1.452754 16 H 2.670336 5.445644 2.606744 4.895460 2.095624 17 H 2.735203 4.385874 2.775064 3.689191 2.086454 18 H 3.258886 4.503093 3.733369 4.654639 1.999005 19 C 3.264094 3.651242 3.884933 2.829154 4.134846 20 H 4.273718 4.047642 4.812500 3.233460 5.118197 21 C 2.563848 4.413901 2.986684 3.354675 3.716126 22 H 3.066882 5.446854 3.124954 4.177429 4.364091 11 12 13 14 15 11 C 0.000000 12 H 1.094163 0.000000 13 H 1.095620 1.816578 0.000000 14 H 1.094362 1.801301 1.816815 0.000000 15 C 4.480358 3.851839 4.822632 5.421842 0.000000 16 H 5.372984 4.820031 5.576576 6.366376 1.094603 17 H 3.801415 3.138847 4.000163 4.800992 1.094048 18 H 4.907975 4.121311 5.407945 5.731208 1.095587 19 C 4.238495 4.876519 4.583452 4.552876 5.427849 20 H 4.489840 5.286889 4.779051 4.595365 6.373776 21 C 4.786734 5.283352 4.989748 5.347468 4.950410 22 H 5.550507 6.068595 5.584784 6.171477 5.462830 16 17 18 19 20 16 H 0.000000 17 H 1.801803 0.000000 18 H 1.816940 1.815472 0.000000 19 C 5.911039 5.494715 6.058837 0.000000 20 H 6.901184 6.343361 6.991068 1.064155 0.000000 21 C 5.202603 5.127615 5.708765 1.341952 2.241662 22 H 5.525208 5.632735 6.316485 2.244635 2.904959 21 22 21 C 0.000000 22 H 1.065087 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 0.964950 1.007018 0.817524 2 6 0 -0.515652 1.450293 0.491353 3 1 0 1.254959 1.242474 1.866333 4 1 0 -1.016686 1.920162 1.365916 5 6 0 1.376707 -0.412989 0.527862 6 6 0 -1.456050 0.452845 -0.129754 7 8 0 1.788753 -1.224897 1.320830 8 8 0 -2.037812 0.503261 -1.183680 9 8 0 1.269709 -0.690749 -0.813919 10 8 0 -1.646930 -0.578069 0.765969 11 6 0 1.637375 -2.034383 -1.230463 12 1 0 0.986821 -2.762176 -0.736205 13 1 0 1.468277 -1.998014 -2.312344 14 1 0 2.687042 -2.221113 -0.983564 15 6 0 -2.536595 -1.649223 0.351700 16 1 0 -3.512877 -1.237566 0.076804 17 1 0 -2.088497 -2.183561 -0.491291 18 1 0 -2.590262 -2.272383 1.251202 19 6 0 1.379010 2.068934 -0.200473 20 1 0 2.360139 2.338321 -0.512311 21 6 0 0.121173 2.443498 -0.480440 22 1 0 -0.364182 3.141536 -1.121989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0996932 0.9225771 0.6634669 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 434.3678483717 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000556 -0.001917 0.002026 Ang= 0.33 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) = -0.205806894405 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9948 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 0.000112005 -0.000016203 -0.000073690 2 6 -0.000064568 0.000098683 0.000091207 3 1 -0.000000742 0.000001984 0.000003946 4 1 0.000001835 -0.000030480 -0.000046121 5 6 0.000024916 0.000014947 -0.000019804 6 6 -0.000080955 -0.000163438 -0.000043043 7 8 -0.000017892 -0.000033682 0.000026144 8 8 0.000036535 0.000078946 0.000044937 9 8 -0.000042186 0.000023731 0.000055255 10 8 0.000011153 0.000029099 -0.000057924 11 6 0.000060374 0.000001877 -0.000029924 12 1 -0.000011804 -0.000016583 0.000001880 13 1 0.000003141 0.000002019 0.000003793 14 1 -0.000020403 0.000014113 -0.000001210 15 6 -0.000025695 0.000030940 0.000015477 16 1 0.000019759 -0.000010109 -0.000008170 17 1 0.000018092 0.000006159 0.000019269 18 1 -0.000006919 -0.000018987 0.000005768 19 6 -0.000074998 0.000008558 0.000055577 20 1 0.000000952 -0.000016171 -0.000026510 21 6 0.000048721 0.000023727 -0.000043790 22 1 0.000008679 -0.000029130 0.000026934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163438 RMS 0.000043832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087896 RMS 0.000022516 Search for a local minimum. Step number 21 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= -1.35D-06 DEPred=-1.19D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 6.0326D-01 9.7281D-02 Trust test= 1.13D+00 RLast= 3.24D-02 DXMaxT set to 3.59D-01 ITU= 1 1 1 1 1 0 0 1 -1 1 0 0 0 0 0 -1 0 -1 1 1 ITU= 0 Eigenvalues --- 0.00110 0.00125 0.00655 0.00972 0.01118 Eigenvalues --- 0.01231 0.01294 0.01386 0.02230 0.03150 Eigenvalues --- 0.03310 0.03546 0.03704 0.05590 0.06010 Eigenvalues --- 0.06669 0.07458 0.08221 0.10374 0.10410 Eigenvalues --- 0.10746 0.10974 0.11048 0.14286 0.15809 Eigenvalues --- 0.15952 0.16003 0.16010 0.16040 0.16073 Eigenvalues --- 0.16146 0.18817 0.20635 0.23410 0.23883 Eigenvalues --- 0.25091 0.25319 0.25646 0.25825 0.28053 Eigenvalues --- 0.28927 0.30275 0.32473 0.32665 0.35877 Eigenvalues --- 0.36820 0.37165 0.37200 0.37229 0.37234 Eigenvalues --- 0.37243 0.37259 0.37999 0.39526 0.41212 Eigenvalues --- 0.42675 0.53356 0.66558 0.80739 0.86652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.16573773D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26181 -0.23930 -0.12321 0.08445 0.01625 Iteration 1 RMS(Cart)= 0.00267499 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98497 -0.00008 -0.00016 -0.00022 -0.00038 2.98459 R2 2.10392 0.00000 -0.00002 -0.00003 -0.00005 2.10387 R3 2.84708 0.00003 0.00004 0.00002 0.00006 2.84714 R4 2.88790 -0.00001 0.00001 0.00010 0.00012 2.88802 R5 2.10148 0.00005 0.00007 0.00015 0.00022 2.10171 R6 2.84404 -0.00002 -0.00002 -0.00015 -0.00016 2.84387 R7 2.88849 -0.00001 0.00008 0.00002 0.00011 2.88860 R8 2.28162 0.00004 -0.00002 -0.00002 -0.00003 2.28159 R9 2.59724 0.00004 0.00012 -0.00004 0.00009 2.59733 R10 2.27690 0.00009 0.00002 0.00003 0.00005 2.27695 R11 2.60586 -0.00004 0.00011 -0.00008 0.00003 2.60590 R12 2.74761 -0.00004 0.00005 -0.00010 -0.00005 2.74756 R13 2.74531 0.00002 -0.00004 0.00001 -0.00003 2.74528 R14 2.06767 0.00001 0.00000 0.00002 0.00002 2.06769 R15 2.07042 0.00000 -0.00003 0.00001 -0.00002 2.07040 R16 2.06804 0.00002 0.00000 0.00004 0.00004 2.06808 R17 2.06850 0.00002 0.00002 0.00003 0.00005 2.06855 R18 2.06745 0.00001 -0.00001 0.00001 0.00000 2.06745 R19 2.07036 0.00002 0.00001 0.00004 0.00005 2.07041 R20 2.01096 -0.00001 -0.00001 -0.00002 -0.00002 2.01094 R21 2.53592 0.00005 -0.00003 0.00000 -0.00004 2.53588 R22 2.01272 -0.00001 0.00001 -0.00002 -0.00002 2.01270 A1 1.95987 0.00000 0.00009 0.00018 0.00027 1.96015 A2 2.07256 -0.00003 -0.00002 -0.00013 -0.00014 2.07242 A3 1.49213 0.00003 0.00005 0.00001 0.00006 1.49218 A4 1.88521 0.00002 0.00008 0.00007 0.00014 1.88535 A5 1.99324 0.00000 -0.00002 0.00021 0.00019 1.99343 A6 2.04071 -0.00002 -0.00019 -0.00034 -0.00053 2.04018 A7 1.95897 -0.00001 -0.00002 -0.00017 -0.00019 1.95878 A8 2.07708 -0.00001 0.00012 0.00017 0.00029 2.07737 A9 1.49383 0.00002 0.00000 0.00007 0.00007 1.49390 A10 1.89976 0.00001 -0.00005 -0.00010 -0.00015 1.89961 A11 1.99672 0.00000 -0.00007 -0.00017 -0.00024 1.99647 A12 2.01373 0.00000 0.00004 0.00021 0.00025 2.01398 A13 2.21530 0.00003 0.00008 0.00012 0.00020 2.21550 A14 1.93574 -0.00001 -0.00001 -0.00005 -0.00006 1.93569 A15 2.13158 -0.00002 -0.00007 -0.00006 -0.00013 2.13144 A16 2.25875 -0.00006 0.00002 -0.00019 -0.00017 2.25858 A17 1.89009 0.00004 0.00000 0.00016 0.00017 1.89026 A18 2.13250 0.00002 -0.00006 0.00007 0.00001 2.13251 A19 2.03394 0.00001 -0.00002 -0.00004 -0.00006 2.03387 A20 2.03842 -0.00005 -0.00003 -0.00019 -0.00023 2.03819 A21 1.91232 0.00001 0.00007 0.00006 0.00013 1.91245 A22 1.78564 0.00000 -0.00001 -0.00001 -0.00001 1.78562 A23 1.91303 -0.00001 -0.00004 -0.00012 -0.00016 1.91287 A24 1.95667 0.00000 0.00004 0.00008 0.00012 1.95680 A25 1.93358 0.00000 -0.00001 0.00000 -0.00001 1.93357 A26 1.95679 -0.00001 -0.00006 -0.00002 -0.00008 1.95671 A27 1.91827 -0.00001 -0.00001 -0.00016 -0.00017 1.91810 A28 1.90605 0.00003 0.00009 0.00018 0.00027 1.90632 A29 1.78775 0.00001 -0.00001 0.00002 0.00001 1.78777 A30 1.93422 -0.00001 -0.00002 -0.00005 -0.00007 1.93415 A31 1.95671 -0.00001 -0.00010 -0.00007 -0.00017 1.95654 A32 1.95507 0.00000 0.00005 0.00009 0.00014 1.95520 A33 2.24070 0.00000 -0.00008 -0.00007 -0.00015 2.24056 A34 1.64984 -0.00003 -0.00002 -0.00003 -0.00006 1.64979 A35 2.39263 0.00002 0.00011 0.00010 0.00021 2.39284 A36 1.64738 -0.00002 -0.00002 -0.00004 -0.00007 1.64731 A37 2.23820 -0.00002 -0.00008 -0.00018 -0.00026 2.23795 A38 2.39753 0.00004 0.00009 0.00023 0.00032 2.39786 D1 -0.00211 0.00000 0.00028 0.00058 0.00086 -0.00125 D2 -2.24910 0.00001 0.00025 0.00073 0.00099 -2.24812 D3 1.99790 0.00000 0.00019 0.00041 0.00060 1.99850 D4 2.21988 0.00001 0.00046 0.00075 0.00121 2.22109 D5 -0.02711 0.00002 0.00044 0.00090 0.00134 -0.02577 D6 -2.06329 0.00001 0.00038 0.00058 0.00096 -2.06234 D7 -1.99773 -0.00001 0.00027 0.00033 0.00060 -1.99713 D8 2.03846 0.00001 0.00025 0.00048 0.00073 2.03919 D9 0.00228 0.00000 0.00018 0.00016 0.00035 0.00262 D10 -2.10235 0.00001 -0.00279 -0.00036 -0.00315 -2.10550 D11 1.07516 0.00000 -0.00273 -0.00076 -0.00349 1.07166 D12 0.15435 0.00001 -0.00260 -0.00014 -0.00274 0.15161 D13 -2.95133 0.00000 -0.00255 -0.00054 -0.00308 -2.95441 D14 2.43101 0.00000 -0.00272 -0.00007 -0.00279 2.42822 D15 -0.67467 -0.00001 -0.00266 -0.00047 -0.00313 -0.67780 D16 -3.14049 0.00000 -0.00104 -0.00002 -0.00106 -3.14155 D17 -0.00259 0.00001 -0.00021 -0.00019 -0.00039 -0.00299 D18 1.18021 -0.00001 -0.00116 -0.00025 -0.00140 1.17880 D19 -1.96508 -0.00001 -0.00032 -0.00041 -0.00074 -1.96582 D20 -1.04484 -0.00002 -0.00107 -0.00023 -0.00130 -1.04614 D21 2.09305 -0.00001 -0.00024 -0.00040 -0.00063 2.09242 D22 -2.09306 0.00000 -0.00012 -0.00145 -0.00157 -2.09463 D23 1.11380 -0.00002 0.00041 -0.00213 -0.00172 1.11208 D24 1.91622 0.00002 -0.00015 -0.00127 -0.00141 1.91480 D25 -1.16010 0.00000 0.00038 -0.00195 -0.00157 -1.16167 D26 -0.35578 0.00001 -0.00003 -0.00112 -0.00115 -0.35693 D27 2.85108 0.00000 0.00050 -0.00181 -0.00130 2.84978 D28 -0.00259 0.00001 -0.00021 -0.00019 -0.00039 -0.00299 D29 3.12818 0.00000 -0.00063 -0.00027 -0.00090 3.12728 D30 1.96002 0.00000 -0.00024 -0.00035 -0.00059 1.95943 D31 -1.19239 -0.00001 -0.00066 -0.00044 -0.00110 -1.19349 D32 -2.09899 0.00001 -0.00035 -0.00045 -0.00081 -2.09980 D33 1.03178 0.00000 -0.00077 -0.00054 -0.00131 1.03047 D34 -3.14075 0.00000 -0.00005 -0.00066 -0.00071 -3.14146 D35 0.03474 -0.00001 0.00000 -0.00104 -0.00104 0.03370 D36 3.13670 -0.00001 0.00001 -0.00008 -0.00006 3.13664 D37 0.05468 -0.00002 0.00049 -0.00069 -0.00019 0.05448 D38 1.06298 -0.00002 -0.00084 -0.00183 -0.00267 1.06031 D39 -3.14144 -0.00001 -0.00077 -0.00171 -0.00248 3.13927 D40 -1.06223 -0.00002 -0.00085 -0.00179 -0.00265 -1.06487 D41 -0.97019 -0.00003 -0.00122 -0.00242 -0.00364 -0.97383 D42 1.15514 -0.00003 -0.00120 -0.00246 -0.00366 1.15148 D43 -3.05282 -0.00002 -0.00110 -0.00227 -0.00338 -3.05619 D44 0.00268 -0.00001 0.00021 0.00019 0.00041 0.00309 D45 -3.12636 0.00001 0.00070 0.00029 0.00100 -3.12537 D46 3.14002 0.00000 0.00117 0.00000 0.00117 3.14119 D47 0.01098 0.00001 0.00166 0.00010 0.00176 0.01273 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010197 0.001800 NO RMS Displacement 0.002675 0.001200 NO Predicted change in Energy=-3.089548D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.419011 2.315211 0.069905 2 6 0 -0.842727 2.249188 0.143357 3 1 0 -2.821631 1.805902 -0.834522 4 1 0 -0.403722 1.703766 -0.720773 5 6 0 -3.219671 1.853908 1.259910 6 6 0 -0.190556 1.760588 1.408547 7 8 0 -4.039481 0.967859 1.283487 8 8 0 0.578951 2.328844 2.141180 9 8 0 -2.935719 2.616531 2.367557 10 8 0 -0.552071 0.443907 1.601548 11 6 0 -3.644075 2.274724 3.590406 12 1 0 -3.401875 1.247597 3.879484 13 1 0 -3.248485 3.007727 4.302143 14 1 0 -4.721184 2.390823 3.435398 15 6 0 -0.014088 -0.216857 2.778161 16 1 0 1.078626 -0.152198 2.774864 17 1 0 -0.428627 0.251774 3.675650 18 1 0 -0.366487 -1.246578 2.652220 19 6 0 -2.228047 3.822789 -0.092443 20 1 0 -2.972493 4.574276 -0.208484 21 6 0 -0.888890 3.767643 -0.026120 22 1 0 -0.073774 4.452564 -0.055418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579375 0.000000 3 H 1.113322 2.251401 0.000000 4 H 2.249540 1.112175 2.422737 0.000000 5 C 1.506641 2.655710 2.132460 3.446044 0.000000 6 C 2.658116 1.504913 3.457740 2.140718 3.034195 7 O 2.431884 3.627800 2.582912 4.216321 1.207364 8 O 3.643918 2.453326 4.548871 3.089845 3.928324 9 O 2.374234 3.076137 3.305063 4.096576 1.374446 10 O 3.055024 2.338769 3.597272 2.646209 3.036595 11 C 3.727780 4.441885 4.525063 5.423297 2.405913 12 H 4.076606 4.638003 4.782284 5.509935 2.694992 13 H 4.368002 4.864006 5.292628 5.917996 3.253815 14 H 4.078267 5.089206 4.709846 6.032105 2.697326 15 C 4.419239 3.702731 5.002532 4.010380 4.107178 16 H 5.063435 4.047602 5.663376 4.226279 4.979448 17 H 4.606603 4.078999 5.336987 4.630058 4.023998 18 H 4.854641 4.329154 5.244305 4.481406 4.437589 19 C 1.528272 2.109723 2.229541 2.865872 2.586245 20 H 2.342482 3.172653 2.842284 3.885982 3.101238 21 C 2.111884 1.528581 2.870092 2.231036 3.278535 22 H 3.175551 2.342150 3.893911 2.847359 4.287163 6 7 8 9 10 6 C 0.000000 7 O 3.931702 0.000000 8 O 1.204910 4.890585 0.000000 9 O 3.031214 2.260888 3.533683 0.000000 10 O 1.378981 3.540864 2.263493 3.314942 0.000000 11 C 4.117237 2.680693 4.465101 1.453946 4.107059 12 H 4.084270 2.687750 4.476357 2.092177 3.735813 13 H 4.390807 3.728139 4.447461 1.998370 4.597503 14 H 5.003190 2.668383 5.456214 2.092633 4.953281 15 C 2.411902 4.454367 2.690359 4.090551 1.452740 16 H 2.671403 5.447362 2.608985 4.893539 2.095516 17 H 2.733670 4.390158 2.772009 3.686285 2.086637 18 H 3.258944 4.502004 3.733451 4.648182 1.999023 19 C 3.264508 3.650356 3.885895 2.829745 4.134651 20 H 4.274437 4.046071 4.814109 3.235755 5.118067 21 C 2.564023 4.413625 2.986953 3.353246 3.716177 22 H 3.066524 5.446345 3.124305 4.175232 4.363901 11 12 13 14 15 11 C 0.000000 12 H 1.094174 0.000000 13 H 1.095607 1.816652 0.000000 14 H 1.094381 1.801320 1.816772 0.000000 15 C 4.477110 3.851576 4.814746 5.421135 0.000000 16 H 5.372054 4.822292 5.571499 6.367186 1.094631 17 H 3.799829 3.142199 3.992414 4.802009 1.094048 18 H 4.901259 4.115904 5.396968 5.727777 1.095615 19 C 4.238516 4.877058 4.584540 4.551035 5.427773 20 H 4.491161 5.287972 4.782887 4.593829 6.373944 21 C 4.785302 5.283888 4.987888 5.344550 4.950304 22 H 5.548159 6.068898 5.581638 6.167252 5.462254 16 17 18 19 20 16 H 0.000000 17 H 1.801782 0.000000 18 H 1.816882 1.815579 0.000000 19 C 5.912365 5.494414 6.057810 0.000000 20 H 6.903006 6.343641 6.989795 1.064142 0.000000 21 C 5.204016 5.126039 5.708662 1.341932 2.241722 22 H 5.526514 5.629692 6.316423 2.244745 2.905309 21 22 21 C 0.000000 22 H 1.065077 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 0.966897 1.005840 0.817325 2 6 0 -0.512858 1.451166 0.491085 3 1 0 1.257438 1.240781 1.866074 4 1 0 -1.012865 1.922583 1.365552 5 6 0 1.376586 -0.414709 0.527216 6 6 0 -1.455281 0.455031 -0.128848 7 8 0 1.790182 -1.226726 1.319236 8 8 0 -2.038313 0.506487 -1.182049 9 8 0 1.265089 -0.693126 -0.814110 10 8 0 -1.646245 -0.575965 0.766792 11 6 0 1.631201 -2.037012 -1.231113 12 1 0 0.984044 -2.764725 -0.732276 13 1 0 1.456031 -2.002008 -2.312059 14 1 0 2.682420 -2.222623 -0.989956 15 6 0 -2.537923 -1.645653 0.353111 16 1 0 -3.515107 -1.232725 0.083267 17 1 0 -2.093612 -2.177985 -0.493148 18 1 0 -2.588470 -2.271150 1.251204 19 6 0 1.382624 2.066895 -0.200981 20 1 0 2.364260 2.335195 -0.512114 21 6 0 0.125337 2.442882 -0.481420 22 1 0 -0.359329 3.140664 -1.123749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0998430 0.9229866 0.6636172 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 434.3958301801 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 -0.000460 0.000768 Ang= 0.10 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) = -0.205807383438 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9948 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 0.000029486 -0.000002482 -0.000048331 2 6 0.000008836 0.000083006 0.000006891 3 1 -0.000001301 0.000001639 0.000005139 4 1 -0.000004564 -0.000009215 -0.000017446 5 6 0.000054576 0.000024960 0.000007934 6 6 -0.000072214 -0.000135427 0.000005168 7 8 -0.000036846 -0.000043791 -0.000001839 8 8 0.000028816 0.000054415 0.000030658 9 8 -0.000067507 0.000038348 0.000028606 10 8 0.000032522 0.000041919 -0.000055868 11 6 0.000048441 -0.000003848 -0.000021562 12 1 -0.000013018 -0.000015120 0.000008287 13 1 0.000007339 0.000001885 0.000011778 14 1 -0.000008732 0.000010648 -0.000000746 15 6 -0.000001599 -0.000006806 0.000019322 16 1 0.000004428 -0.000004605 -0.000010303 17 1 0.000011948 0.000004389 0.000018275 18 1 -0.000011350 -0.000002507 0.000009759 19 6 -0.000093012 -0.000012132 0.000009377 20 1 0.000007408 -0.000001735 -0.000002300 21 6 0.000076287 -0.000010860 -0.000006082 22 1 0.000000057 -0.000012681 0.000003284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135427 RMS 0.000034548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000068326 RMS 0.000017213 Search for a local minimum. Step number 22 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 DE= -4.89D-07 DEPred=-3.09D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.24D-02 DXMaxT set to 3.59D-01 ITU= 0 1 1 1 1 1 0 0 1 -1 1 0 0 0 0 0 -1 0 -1 1 ITU= 1 0 Eigenvalues --- 0.00092 0.00130 0.00500 0.00794 0.01130 Eigenvalues --- 0.01249 0.01294 0.01501 0.02184 0.03154 Eigenvalues --- 0.03310 0.03619 0.03762 0.05545 0.06017 Eigenvalues --- 0.06746 0.07438 0.08294 0.10377 0.10411 Eigenvalues --- 0.10755 0.10990 0.11045 0.14576 0.15727 Eigenvalues --- 0.15912 0.16003 0.16006 0.16043 0.16080 Eigenvalues --- 0.16126 0.18184 0.20463 0.23670 0.24222 Eigenvalues --- 0.25012 0.25318 0.25694 0.25872 0.27814 Eigenvalues --- 0.29022 0.30599 0.32344 0.32691 0.35972 Eigenvalues --- 0.36854 0.37194 0.37226 0.37231 0.37242 Eigenvalues --- 0.37253 0.37375 0.37547 0.39589 0.41149 Eigenvalues --- 0.43154 0.53387 0.67377 0.80300 0.87135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-8.86819540D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.70124 -0.50836 -0.29457 0.07481 0.02688 Iteration 1 RMS(Cart)= 0.00344672 RMS(Int)= 0.00000988 Iteration 2 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98459 0.00000 -0.00033 0.00000 -0.00032 2.98426 R2 2.10387 0.00000 -0.00004 -0.00005 -0.00008 2.10379 R3 2.84714 0.00003 0.00010 0.00003 0.00013 2.84727 R4 2.88802 -0.00002 0.00010 0.00002 0.00012 2.88813 R5 2.10171 0.00002 0.00020 0.00008 0.00028 2.10198 R6 2.84387 0.00003 -0.00010 -0.00002 -0.00012 2.84375 R7 2.88860 -0.00002 0.00012 -0.00003 0.00009 2.88869 R8 2.28159 0.00006 -0.00004 0.00001 -0.00003 2.28156 R9 2.59733 0.00003 0.00010 0.00005 0.00015 2.59748 R10 2.27695 0.00006 0.00004 0.00001 0.00005 2.27700 R11 2.60590 -0.00004 0.00007 -0.00003 0.00004 2.60594 R12 2.74756 -0.00002 -0.00002 -0.00003 -0.00005 2.74751 R13 2.74528 0.00004 -0.00003 0.00006 0.00003 2.74531 R14 2.06769 0.00001 0.00003 0.00004 0.00007 2.06775 R15 2.07040 0.00001 -0.00003 0.00004 0.00001 2.07041 R16 2.06808 0.00001 0.00003 0.00004 0.00006 2.06814 R17 2.06855 0.00000 0.00005 0.00002 0.00007 2.06862 R18 2.06745 0.00001 0.00000 0.00003 0.00003 2.06748 R19 2.07041 0.00000 0.00005 0.00002 0.00007 2.07048 R20 2.01094 -0.00001 -0.00002 -0.00002 -0.00005 2.01089 R21 2.53588 0.00007 -0.00010 0.00001 -0.00009 2.53579 R22 2.01270 -0.00001 -0.00001 -0.00003 -0.00004 2.01266 A1 1.96015 0.00000 0.00023 0.00014 0.00037 1.96052 A2 2.07242 0.00000 -0.00007 -0.00007 -0.00013 2.07228 A3 1.49218 0.00001 0.00005 -0.00001 0.00004 1.49223 A4 1.88535 0.00001 0.00013 0.00000 0.00013 1.88548 A5 1.99343 0.00000 0.00013 0.00014 0.00027 1.99370 A6 2.04018 -0.00001 -0.00048 -0.00019 -0.00067 2.03951 A7 1.95878 -0.00001 -0.00015 -0.00006 -0.00021 1.95857 A8 2.07737 0.00000 0.00028 -0.00005 0.00023 2.07760 A9 1.49390 0.00001 0.00004 0.00001 0.00004 1.49394 A10 1.89961 0.00000 -0.00015 0.00001 -0.00014 1.89948 A11 1.99647 0.00000 -0.00020 -0.00007 -0.00027 1.99620 A12 2.01398 0.00000 0.00021 0.00016 0.00037 2.01435 A13 2.21550 -0.00001 0.00017 0.00001 0.00019 2.21568 A14 1.93569 0.00001 -0.00003 -0.00001 -0.00003 1.93565 A15 2.13144 0.00000 -0.00014 -0.00001 -0.00015 2.13129 A16 2.25858 -0.00005 -0.00013 -0.00004 -0.00017 2.25841 A17 1.89026 0.00003 0.00015 -0.00004 0.00011 1.89036 A18 2.13251 0.00001 -0.00001 0.00007 0.00006 2.13257 A19 2.03387 0.00003 -0.00005 0.00010 0.00005 2.03392 A20 2.03819 -0.00001 -0.00020 -0.00007 -0.00027 2.03793 A21 1.91245 0.00002 0.00015 0.00020 0.00035 1.91280 A22 1.78562 0.00000 -0.00001 0.00001 0.00000 1.78562 A23 1.91287 -0.00001 -0.00015 -0.00012 -0.00027 1.91260 A24 1.95680 0.00000 0.00011 0.00002 0.00013 1.95693 A25 1.93357 -0.00001 -0.00001 -0.00005 -0.00006 1.93351 A26 1.95671 0.00000 -0.00008 -0.00005 -0.00014 1.95657 A27 1.91810 -0.00002 -0.00013 -0.00019 -0.00032 1.91779 A28 1.90632 0.00002 0.00024 0.00024 0.00048 1.90681 A29 1.78777 0.00001 0.00001 -0.00002 -0.00001 1.78776 A30 1.93415 -0.00001 -0.00006 -0.00004 -0.00010 1.93405 A31 1.95654 0.00000 -0.00016 -0.00002 -0.00018 1.95636 A32 1.95520 -0.00001 0.00012 0.00002 0.00014 1.95535 A33 2.24056 0.00001 -0.00014 -0.00002 -0.00016 2.24040 A34 1.64979 -0.00001 -0.00004 -0.00001 -0.00005 1.64973 A35 2.39284 0.00000 0.00018 0.00004 0.00022 2.39305 A36 1.64731 -0.00001 -0.00005 0.00001 -0.00003 1.64728 A37 2.23795 -0.00001 -0.00022 -0.00014 -0.00035 2.23759 A38 2.39786 0.00001 0.00026 0.00013 0.00038 2.39824 D1 -0.00125 0.00000 0.00078 0.00026 0.00104 -0.00021 D2 -2.24812 0.00001 0.00089 0.00035 0.00124 -2.24688 D3 1.99850 0.00000 0.00057 0.00017 0.00074 1.99924 D4 2.22109 0.00001 0.00114 0.00033 0.00148 2.22257 D5 -0.02577 0.00002 0.00124 0.00043 0.00167 -0.02410 D6 -2.06234 0.00001 0.00092 0.00025 0.00117 -2.06116 D7 -1.99713 0.00000 0.00059 0.00010 0.00069 -1.99644 D8 2.03919 0.00001 0.00070 0.00019 0.00089 2.04008 D9 0.00262 0.00000 0.00038 0.00002 0.00039 0.00302 D10 -2.10550 0.00001 -0.00345 -0.00052 -0.00397 -2.10947 D11 1.07166 0.00001 -0.00362 -0.00035 -0.00397 1.06769 D12 0.15161 0.00001 -0.00305 -0.00037 -0.00343 0.14818 D13 -2.95441 0.00001 -0.00323 -0.00021 -0.00343 -2.95785 D14 2.42822 0.00000 -0.00316 -0.00035 -0.00350 2.42471 D15 -0.67780 0.00000 -0.00333 -0.00018 -0.00351 -0.68132 D16 -3.14155 0.00000 -0.00121 0.00011 -0.00110 3.14053 D17 -0.00299 0.00000 -0.00043 -0.00002 -0.00045 -0.00344 D18 1.17880 0.00000 -0.00150 -0.00006 -0.00156 1.17725 D19 -1.96582 0.00000 -0.00072 -0.00019 -0.00090 -1.96672 D20 -1.04614 0.00000 -0.00136 -0.00001 -0.00137 -1.04751 D21 2.09242 0.00000 -0.00058 -0.00013 -0.00072 2.09170 D22 -2.09463 0.00000 -0.00127 0.00113 -0.00013 -2.09476 D23 1.11208 0.00000 -0.00138 0.00136 -0.00002 1.11205 D24 1.91480 0.00001 -0.00116 0.00126 0.00010 1.91491 D25 -1.16167 0.00001 -0.00128 0.00149 0.00021 -1.16146 D26 -0.35693 0.00001 -0.00092 0.00122 0.00030 -0.35664 D27 2.84978 0.00001 -0.00104 0.00144 0.00040 2.85018 D28 -0.00299 0.00000 -0.00043 -0.00002 -0.00045 -0.00344 D29 3.12728 0.00000 -0.00104 0.00024 -0.00080 3.12648 D30 1.95943 0.00000 -0.00060 -0.00009 -0.00069 1.95874 D31 -1.19349 0.00000 -0.00121 0.00016 -0.00104 -1.19453 D32 -2.09980 0.00000 -0.00080 0.00000 -0.00080 -2.10059 D33 1.03047 0.00000 -0.00141 0.00026 -0.00115 1.02932 D34 -3.14146 0.00001 0.00015 -0.00009 0.00007 -3.14139 D35 0.03370 0.00001 -0.00002 0.00007 0.00005 0.03375 D36 3.13664 -0.00002 -0.00001 -0.00056 -0.00057 3.13606 D37 0.05448 -0.00001 -0.00012 -0.00035 -0.00047 0.05402 D38 1.06031 -0.00002 -0.00233 -0.00259 -0.00492 1.05539 D39 3.13927 -0.00001 -0.00215 -0.00247 -0.00462 3.13465 D40 -1.06487 -0.00002 -0.00232 -0.00258 -0.00490 -1.06977 D41 -0.97383 -0.00002 -0.00319 -0.00348 -0.00667 -0.98050 D42 1.15148 -0.00003 -0.00319 -0.00349 -0.00668 1.14479 D43 -3.05619 -0.00002 -0.00294 -0.00336 -0.00631 -3.06250 D44 0.00309 0.00000 0.00045 0.00002 0.00046 0.00355 D45 -3.12537 0.00000 0.00116 -0.00027 0.00088 -3.12448 D46 3.14119 0.00000 0.00134 -0.00012 0.00122 -3.14078 D47 0.01273 0.00000 0.00205 -0.00041 0.00164 0.01437 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.012528 0.001800 NO RMS Displacement 0.003447 0.001200 NO Predicted change in Energy=-3.922276D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418902 2.314496 0.069054 2 6 0 -0.842818 2.249796 0.144272 3 1 0 -2.820496 1.804264 -0.835253 4 1 0 -0.402525 1.704847 -0.719691 5 6 0 -3.220346 1.853970 1.258916 6 6 0 -0.191392 1.761260 1.409795 7 8 0 -4.042216 0.969842 1.282147 8 8 0 0.577006 2.330046 2.143226 9 8 0 -2.934292 2.615021 2.367202 10 8 0 -0.551805 0.444142 1.602014 11 6 0 -3.642980 2.273807 3.589994 12 1 0 -3.407163 1.244216 3.875695 13 1 0 -3.241856 3.002156 4.303417 14 1 0 -4.719538 2.397384 3.436716 15 6 0 -0.013445 -0.216416 2.778589 16 1 0 1.079552 -0.156364 2.771828 17 1 0 -0.423158 0.255654 3.676511 18 1 0 -0.370379 -1.244976 2.655666 19 6 0 -2.229040 3.822224 -0.093771 20 1 0 -2.974063 4.572781 -0.211875 21 6 0 -0.889989 3.768252 -0.025346 22 1 0 -0.075194 4.453588 -0.053050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579203 0.000000 3 H 1.113277 2.251483 0.000000 4 H 2.249349 1.112322 2.422772 0.000000 5 C 1.506708 2.655513 2.132579 3.446338 0.000000 6 C 2.658093 1.504849 3.457496 2.140671 3.034127 7 O 2.432044 3.628937 2.583068 4.218405 1.207349 8 O 3.643885 2.453194 4.548715 3.089766 3.927918 9 O 2.374326 3.073934 3.305449 4.094774 1.374527 10 O 3.055199 2.338822 3.596827 2.646125 3.037507 11 C 3.727874 4.440100 4.525458 5.421961 2.405994 12 H 4.075865 4.637949 4.780257 5.509774 2.693368 13 H 4.368061 4.860032 5.293243 5.914087 3.253887 14 H 4.079331 5.088312 4.712523 6.032573 2.699201 15 C 4.419652 3.702659 5.002253 4.010062 4.108543 16 H 5.064516 4.048353 5.662638 4.225088 4.981915 17 H 4.608207 4.077919 5.338674 4.628950 4.027858 18 H 4.853540 4.329403 5.242848 4.482803 4.435842 19 C 1.528334 2.109693 2.229749 2.865523 2.585822 20 H 2.342430 3.172587 2.841984 3.885323 3.100938 21 C 2.111846 1.528628 2.870550 2.231004 3.277861 22 H 3.175467 2.341983 3.894540 2.847303 4.286169 6 7 8 9 10 6 C 0.000000 7 O 3.933380 0.000000 8 O 1.204937 4.891710 0.000000 9 O 3.028042 2.260852 3.529956 0.000000 10 O 1.379002 3.544241 2.263572 3.312774 0.000000 11 C 4.114539 2.680648 4.461456 1.453921 4.105497 12 H 4.085239 2.684225 4.478178 2.092430 3.736685 13 H 4.383857 3.728129 4.438678 1.998349 4.591012 14 H 5.001716 2.671855 5.452617 2.092445 4.954925 15 C 2.411735 4.458424 2.690128 4.088719 1.452755 16 H 2.673522 5.451605 2.613413 4.894409 2.095328 17 H 2.731038 4.397797 2.766657 3.686014 2.087011 18 H 3.259093 4.502706 3.733754 4.642891 1.999054 19 C 3.265010 3.649225 3.886470 2.830391 4.135244 20 H 4.275245 4.044036 4.815232 3.238217 5.118906 21 C 2.564309 4.413295 2.987176 3.351627 3.716501 22 H 3.066275 5.445778 3.123848 4.172815 4.363720 11 12 13 14 15 11 C 0.000000 12 H 1.094208 0.000000 13 H 1.095612 1.816763 0.000000 14 H 1.094414 1.801340 1.816718 0.000000 15 C 4.475837 3.854142 4.806968 5.423319 0.000000 16 H 5.373773 4.828122 5.567457 6.371275 1.094666 17 H 3.801010 3.149796 3.985140 4.806598 1.094065 18 H 4.895378 4.111764 5.385034 5.726431 1.095649 19 C 4.238744 4.877578 4.586237 4.549406 5.428622 20 H 4.492989 5.289154 4.788156 4.592522 6.375308 21 C 4.783620 5.284416 4.985617 5.341405 4.950552 22 H 5.545477 6.069359 5.577921 6.162497 5.461770 16 17 18 19 20 16 H 0.000000 17 H 1.801762 0.000000 18 H 1.816830 1.815709 0.000000 19 C 5.915032 5.495149 6.057272 0.000000 20 H 6.906453 6.345412 6.989153 1.064117 0.000000 21 C 5.206331 5.124453 5.708790 1.341884 2.241746 22 H 5.528565 5.626131 6.316479 2.244845 2.905662 21 22 21 C 0.000000 22 H 1.065055 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 0.969776 1.003656 0.817379 2 6 0 -0.508622 1.452330 0.490404 3 1 0 1.260651 1.237699 1.866188 4 1 0 -1.007535 1.925828 1.364560 5 6 0 1.376372 -0.417755 0.526795 6 6 0 -1.453667 0.458191 -0.128585 7 8 0 1.791187 -1.230105 1.317812 8 8 0 -2.036452 0.510400 -1.181918 9 8 0 1.260232 -0.696736 -0.814102 10 8 0 -1.647639 -0.571445 0.768005 11 6 0 1.622842 -2.041401 -1.231567 12 1 0 0.979545 -2.768410 -0.726672 13 1 0 1.439679 -2.008129 -2.311247 14 1 0 2.675893 -2.226572 -0.998037 15 6 0 -2.542868 -1.638501 0.355144 16 1 0 -3.520749 -1.222985 0.091726 17 1 0 -2.103983 -2.168830 -0.495215 18 1 0 -2.590040 -2.266835 1.251481 19 6 0 1.388527 2.063486 -0.201057 20 1 0 2.371029 2.329866 -0.511018 21 6 0 0.132266 2.441924 -0.482566 22 1 0 -0.350877 3.139870 -1.125829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1000626 0.9229989 0.6637130 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 434.4082347248 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000147 -0.000382 0.001329 Ang= 0.16 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) = -0.205807917070 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9948 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 -0.000052509 0.000006569 0.000011018 2 6 0.000058328 0.000047512 -0.000075332 3 1 0.000002866 0.000000144 0.000001334 4 1 -0.000017543 0.000018362 0.000023721 5 6 0.000053946 0.000070383 0.000046640 6 6 -0.000037296 -0.000090575 0.000023045 7 8 -0.000029108 -0.000060295 -0.000024146 8 8 0.000005921 0.000017157 0.000019387 9 8 -0.000068587 0.000014342 -0.000009345 10 8 0.000055577 0.000053768 -0.000028357 11 6 0.000016565 -0.000008599 -0.000019415 12 1 -0.000010446 -0.000000150 0.000004719 13 1 0.000012592 -0.000003469 0.000011648 14 1 0.000010897 0.000006285 -0.000003686 15 6 0.000018357 -0.000039246 0.000018451 16 1 -0.000021161 0.000002795 -0.000015659 17 1 0.000007047 0.000000721 0.000009636 18 1 -0.000014518 0.000018988 0.000013162 19 6 -0.000137113 -0.000034169 -0.000040153 20 1 0.000007806 0.000018401 0.000021547 21 6 0.000145470 -0.000053243 0.000028093 22 1 -0.000007090 0.000014319 -0.000016305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145470 RMS 0.000040091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117440 RMS 0.000021183 Search for a local minimum. Step number 23 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 DE= -5.34D-07 DEPred=-3.92D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.76D-02 DXMaxT set to 3.59D-01 ITU= 0 0 1 1 1 1 1 0 0 1 -1 1 0 0 0 0 0 -1 0 -1 ITU= 1 1 0 Eigenvalues --- 0.00081 0.00120 0.00313 0.00817 0.01132 Eigenvalues --- 0.01257 0.01294 0.01452 0.02088 0.03161 Eigenvalues --- 0.03303 0.03599 0.03811 0.05586 0.06054 Eigenvalues --- 0.06788 0.07462 0.08554 0.10376 0.10412 Eigenvalues --- 0.10833 0.10992 0.11042 0.14731 0.15664 Eigenvalues --- 0.15922 0.15986 0.16006 0.16052 0.16103 Eigenvalues --- 0.16308 0.18617 0.20407 0.23478 0.24206 Eigenvalues --- 0.25080 0.25403 0.25790 0.26136 0.27937 Eigenvalues --- 0.29350 0.30685 0.32486 0.33500 0.36111 Eigenvalues --- 0.36998 0.37185 0.37220 0.37232 0.37242 Eigenvalues --- 0.37256 0.37346 0.38995 0.40016 0.41116 Eigenvalues --- 0.43401 0.53462 0.69429 0.80718 0.86147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.03807860D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.00784 -0.95395 -0.22162 0.16744 0.00029 Iteration 1 RMS(Cart)= 0.00464801 RMS(Int)= 0.00002048 Iteration 2 RMS(Cart)= 0.00002103 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98426 0.00008 -0.00030 0.00000 -0.00030 2.98396 R2 2.10379 0.00000 -0.00008 -0.00005 -0.00012 2.10367 R3 2.84727 0.00001 0.00012 -0.00001 0.00011 2.84738 R4 2.88813 -0.00002 0.00008 0.00001 0.00009 2.88822 R5 2.10198 -0.00003 0.00026 0.00001 0.00027 2.10225 R6 2.84375 0.00005 -0.00009 0.00002 -0.00007 2.84368 R7 2.88869 -0.00004 0.00002 0.00001 0.00003 2.88872 R8 2.28156 0.00006 0.00000 -0.00001 -0.00001 2.28155 R9 2.59748 -0.00002 0.00013 -0.00008 0.00005 2.59753 R10 2.27700 0.00002 0.00008 0.00001 0.00009 2.27709 R11 2.60594 -0.00005 -0.00005 -0.00004 -0.00008 2.60585 R12 2.74751 -0.00002 -0.00009 -0.00004 -0.00013 2.74739 R13 2.74531 0.00002 0.00007 0.00001 0.00007 2.74538 R14 2.06775 0.00000 0.00007 0.00002 0.00008 2.06784 R15 2.07041 0.00001 0.00003 0.00000 0.00003 2.07044 R16 2.06814 -0.00001 0.00007 -0.00002 0.00006 2.06820 R17 2.06862 -0.00002 0.00006 -0.00004 0.00003 2.06865 R18 2.06748 0.00001 0.00004 0.00001 0.00005 2.06754 R19 2.07048 -0.00001 0.00007 -0.00002 0.00005 2.07053 R20 2.01089 0.00001 -0.00005 0.00000 -0.00005 2.01084 R21 2.53579 0.00012 -0.00002 0.00003 0.00001 2.53580 R22 2.01266 0.00000 -0.00005 0.00001 -0.00005 2.01262 A1 1.96052 -0.00001 0.00035 0.00002 0.00037 1.96089 A2 2.07228 0.00002 -0.00023 0.00002 -0.00022 2.07207 A3 1.49223 0.00000 0.00004 0.00001 0.00004 1.49227 A4 1.88548 -0.00001 0.00013 -0.00002 0.00010 1.88558 A5 1.99370 0.00000 0.00027 0.00010 0.00036 1.99406 A6 2.03951 0.00000 -0.00055 -0.00010 -0.00065 2.03886 A7 1.95857 0.00000 -0.00023 -0.00007 -0.00030 1.95827 A8 2.07760 -0.00001 0.00012 0.00005 0.00016 2.07776 A9 1.49394 0.00001 0.00006 0.00000 0.00007 1.49401 A10 1.89948 0.00000 -0.00008 -0.00002 -0.00010 1.89938 A11 1.99620 0.00000 -0.00021 -0.00007 -0.00028 1.99592 A12 2.01435 0.00000 0.00035 0.00011 0.00047 2.01482 A13 2.21568 -0.00005 0.00017 -0.00004 0.00014 2.21582 A14 1.93565 0.00003 -0.00005 0.00003 -0.00001 1.93564 A15 2.13129 0.00002 -0.00012 0.00000 -0.00012 2.13117 A16 2.25841 -0.00001 -0.00025 -0.00003 -0.00028 2.25813 A17 1.89036 0.00002 0.00015 0.00005 0.00020 1.89057 A18 2.13257 -0.00001 0.00010 -0.00002 0.00008 2.13265 A19 2.03392 0.00002 0.00008 -0.00003 0.00005 2.03397 A20 2.03793 0.00002 -0.00026 -0.00002 -0.00028 2.03764 A21 1.91280 0.00002 0.00031 0.00024 0.00056 1.91336 A22 1.78562 0.00000 0.00000 -0.00002 -0.00001 1.78560 A23 1.91260 -0.00001 -0.00022 -0.00021 -0.00043 1.91217 A24 1.95693 -0.00001 0.00010 0.00001 0.00011 1.95704 A25 1.93351 0.00000 -0.00006 -0.00001 -0.00007 1.93344 A26 1.95657 0.00000 -0.00012 -0.00002 -0.00014 1.95643 A27 1.91779 -0.00003 -0.00030 -0.00029 -0.00060 1.91719 A28 1.90681 0.00002 0.00045 0.00029 0.00074 1.90755 A29 1.78776 0.00000 0.00001 -0.00006 -0.00005 1.78771 A30 1.93405 0.00000 -0.00010 -0.00001 -0.00010 1.93394 A31 1.95636 0.00001 -0.00014 0.00002 -0.00012 1.95625 A32 1.95535 -0.00001 0.00010 0.00004 0.00014 1.95549 A33 2.24040 0.00002 -0.00011 0.00001 -0.00010 2.24030 A34 1.64973 -0.00001 -0.00006 -0.00001 -0.00006 1.64967 A35 2.39305 -0.00001 0.00016 0.00000 0.00016 2.39321 A36 1.64728 -0.00001 -0.00005 0.00000 -0.00005 1.64723 A37 2.23759 0.00002 -0.00032 -0.00001 -0.00034 2.23726 A38 2.39824 -0.00001 0.00036 0.00002 0.00038 2.39862 D1 -0.00021 0.00000 0.00091 0.00013 0.00104 0.00082 D2 -2.24688 0.00001 0.00115 0.00019 0.00134 -2.24554 D3 1.99924 0.00000 0.00068 0.00004 0.00073 1.99997 D4 2.22257 0.00000 0.00123 0.00013 0.00136 2.22393 D5 -0.02410 0.00000 0.00148 0.00019 0.00166 -0.02244 D6 -2.06116 0.00000 0.00101 0.00004 0.00105 -2.06011 D7 -1.99644 0.00000 0.00057 0.00002 0.00059 -1.99585 D8 2.04008 0.00001 0.00081 0.00008 0.00089 2.04097 D9 0.00302 0.00000 0.00034 -0.00007 0.00027 0.00329 D10 -2.10947 0.00002 -0.00206 0.00010 -0.00195 -2.11142 D11 1.06769 0.00002 -0.00221 0.00014 -0.00207 1.06562 D12 0.14818 0.00001 -0.00163 0.00012 -0.00151 0.14667 D13 -2.95785 0.00001 -0.00179 0.00016 -0.00163 -2.95948 D14 2.42471 0.00000 -0.00160 0.00015 -0.00145 2.42326 D15 -0.68132 0.00000 -0.00176 0.00019 -0.00157 -0.68289 D16 3.14053 0.00000 -0.00095 0.00042 -0.00053 3.14000 D17 -0.00344 0.00000 -0.00039 0.00008 -0.00031 -0.00375 D18 1.17725 0.00001 -0.00138 0.00038 -0.00099 1.17625 D19 -1.96672 0.00001 -0.00082 0.00004 -0.00078 -1.96750 D20 -1.04751 0.00002 -0.00130 0.00042 -0.00088 -1.04839 D21 2.09170 0.00002 -0.00074 0.00008 -0.00067 2.09104 D22 -2.09476 0.00000 0.00030 -0.00069 -0.00038 -2.09515 D23 1.11205 0.00000 0.00018 -0.00076 -0.00058 1.11148 D24 1.91491 0.00000 0.00061 -0.00061 0.00001 1.91491 D25 -1.16146 0.00000 0.00050 -0.00068 -0.00019 -1.16165 D26 -0.35664 0.00001 0.00068 -0.00058 0.00010 -0.35654 D27 2.85018 0.00001 0.00056 -0.00066 -0.00010 2.85008 D28 -0.00344 0.00000 -0.00039 0.00008 -0.00031 -0.00375 D29 3.12648 0.00000 -0.00073 0.00010 -0.00062 3.12586 D30 1.95874 0.00000 -0.00064 -0.00001 -0.00064 1.95810 D31 -1.19453 0.00000 -0.00097 0.00002 -0.00095 -1.19548 D32 -2.10059 0.00000 -0.00062 0.00000 -0.00062 -2.10121 D33 1.02932 0.00000 -0.00095 0.00003 -0.00093 1.02840 D34 -3.14139 0.00000 -0.00017 -0.00014 -0.00031 3.14148 D35 0.03375 0.00001 -0.00033 -0.00010 -0.00043 0.03332 D36 3.13606 -0.00001 -0.00075 -0.00033 -0.00107 3.13499 D37 0.05402 -0.00001 -0.00084 -0.00039 -0.00123 0.05278 D38 1.05539 -0.00002 -0.00447 -0.00350 -0.00797 1.04742 D39 3.13465 -0.00002 -0.00421 -0.00338 -0.00760 3.12705 D40 -1.06977 -0.00002 -0.00445 -0.00351 -0.00796 -1.07773 D41 -0.98050 -0.00002 -0.00600 -0.00475 -0.01075 -0.99125 D42 1.14479 -0.00002 -0.00603 -0.00476 -0.01079 1.13401 D43 -3.06250 -0.00003 -0.00571 -0.00462 -0.01032 -3.07282 D44 0.00355 0.00000 0.00040 -0.00008 0.00032 0.00387 D45 -3.12448 0.00000 0.00080 -0.00011 0.00069 -3.12379 D46 -3.14078 0.00000 0.00105 -0.00047 0.00057 -3.14021 D47 0.01437 -0.00001 0.00145 -0.00050 0.00094 0.01531 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.019854 0.001800 NO RMS Displacement 0.004648 0.001200 NO Predicted change in Energy=-4.201959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418575 2.313622 0.068444 2 6 0 -0.842661 2.250553 0.145255 3 1 0 -2.819122 1.802535 -0.835766 4 1 0 -0.401154 1.706286 -0.718702 5 6 0 -3.220486 1.853364 1.258170 6 6 0 -0.191834 1.761876 1.410985 7 8 0 -4.042804 0.969658 1.281342 8 8 0 0.575563 2.331173 2.145141 9 8 0 -2.934143 2.614115 2.366619 10 8 0 -0.551383 0.444476 1.602587 11 6 0 -3.643425 2.273469 3.589146 12 1 0 -3.415282 1.241029 3.870936 13 1 0 -3.235970 2.996242 4.304672 14 1 0 -4.719212 2.405886 3.437632 15 6 0 -0.011971 -0.216102 2.778717 16 1 0 1.081409 -0.164467 2.765335 17 1 0 -0.412652 0.261994 3.677562 18 1 0 -0.377385 -1.242339 2.661188 19 6 0 -2.230149 3.821566 -0.094486 20 1 0 -2.975885 4.571166 -0.213912 21 6 0 -0.891128 3.768995 -0.024281 22 1 0 -0.076789 4.454891 -0.050527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579045 0.000000 3 H 1.113213 2.251559 0.000000 4 H 2.249098 1.112465 2.422712 0.000000 5 C 1.506767 2.655256 2.132661 3.446489 0.000000 6 C 2.658047 1.504810 3.457193 2.140671 3.033884 7 O 2.432176 3.629366 2.583260 4.219528 1.207344 8 O 3.643877 2.453039 4.548533 3.089670 3.927468 9 O 2.374387 3.072609 3.305625 4.093824 1.374552 10 O 3.055112 2.338925 3.596183 2.646340 3.037712 11 C 3.727897 4.439052 4.525605 5.421400 2.405996 12 H 4.074657 4.638773 4.777420 5.510555 2.690623 13 H 4.368035 4.856411 5.293657 5.910538 3.253857 14 H 4.080793 5.088371 4.715539 6.034085 2.702132 15 C 4.420048 3.702641 5.001947 4.009860 4.109662 16 H 5.065969 4.049591 5.661376 4.223296 4.984927 17 H 4.610709 4.076329 5.341769 4.627445 4.033590 18 H 4.851149 4.329746 5.240423 4.485378 4.431147 19 C 1.528380 2.109663 2.229993 2.865184 2.585394 20 H 2.342396 3.172520 2.841934 3.884789 3.100532 21 C 2.111824 1.528645 2.870998 2.230933 3.277229 22 H 3.175397 2.341793 3.895122 2.847191 4.285261 6 7 8 9 10 6 C 0.000000 7 O 3.933749 0.000000 8 O 1.204983 4.891746 0.000000 9 O 3.026517 2.260795 3.528051 0.000000 10 O 1.378959 3.545283 2.263624 3.311891 0.000000 11 C 4.113343 2.680556 4.459634 1.453855 4.105162 12 H 4.088185 2.678325 4.482591 2.092805 3.739227 13 H 4.377653 3.728076 4.430990 1.998292 4.584733 14 H 5.001919 2.677660 5.450757 2.092104 4.958358 15 C 2.411522 4.460467 2.689837 4.088892 1.452794 16 H 2.676978 5.453993 2.620828 4.899403 2.094948 17 H 2.726862 4.406888 2.757967 3.689033 2.087598 18 H 3.259255 4.498023 3.734221 4.636381 1.999065 19 C 3.265500 3.648561 3.887058 2.830297 4.135583 20 H 4.275902 4.042890 4.816168 3.238970 5.119320 21 C 2.564669 4.412935 2.987458 3.350233 3.716793 22 H 3.066200 5.445181 3.123571 4.170794 4.363651 11 12 13 14 15 11 C 0.000000 12 H 1.094252 0.000000 13 H 1.095627 1.816880 0.000000 14 H 1.094444 1.801354 1.816669 0.000000 15 C 4.476853 3.859883 4.800193 5.428361 0.000000 16 H 5.380173 4.839215 5.567711 6.380118 1.094681 17 H 3.806802 3.164125 3.980013 4.816669 1.094094 18 H 4.887641 4.106024 5.370114 5.723974 1.095675 19 C 4.238289 4.877323 4.587529 4.547025 5.429398 20 H 4.493136 5.288560 4.792247 4.589270 6.376405 21 C 4.782112 5.285327 4.983499 5.338271 4.950829 22 H 5.543168 6.070611 5.574571 6.157740 5.461409 16 17 18 19 20 16 H 0.000000 17 H 1.801734 0.000000 18 H 1.816793 1.815841 0.000000 19 C 5.918907 5.495652 6.055544 0.000000 20 H 6.911133 6.346864 6.986791 1.064088 0.000000 21 C 5.210085 5.121683 5.708691 1.341890 2.241795 22 H 5.532537 5.620661 6.316818 2.244993 2.906023 21 22 21 C 0.000000 22 H 1.065031 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 0.971220 1.002122 0.817944 2 6 0 -0.506080 1.452983 0.489779 3 1 0 1.261846 1.235317 1.866943 4 1 0 -1.004516 1.927969 1.363581 5 6 0 1.375846 -0.419813 0.526872 6 6 0 -1.452677 0.460051 -0.128680 7 8 0 1.790407 -1.232835 1.317324 8 8 0 -2.035026 0.512798 -1.182279 9 8 0 1.258001 -0.698585 -0.813947 10 8 0 -1.648589 -0.568815 0.768304 11 6 0 1.618935 -2.043457 -1.231964 12 1 0 0.981221 -2.770904 -0.720564 13 1 0 1.426954 -2.012312 -2.310191 14 1 0 2.674249 -2.226308 -1.006831 15 6 0 -2.546740 -1.633656 0.355936 16 1 0 -3.526790 -1.216351 0.103576 17 1 0 -2.115370 -2.158641 -0.501591 18 1 0 -2.586433 -2.267619 1.248696 19 6 0 1.392475 2.061132 -0.200383 20 1 0 2.375678 2.326123 -0.509211 21 6 0 0.136987 2.441161 -0.483219 22 1 0 -0.344978 3.139092 -1.127341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003046 0.9228591 0.6637830 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 434.4143341378 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000126 0.000832 Ang= 0.10 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) = -0.205808704697 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9948 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 -0.000130955 0.000031110 0.000084580 2 6 0.000101083 -0.000019781 -0.000164110 3 1 0.000004620 0.000000584 -0.000012024 4 1 -0.000021014 0.000043025 0.000066550 5 6 0.000040727 0.000070697 0.000056135 6 6 0.000004484 0.000011524 0.000039809 7 8 -0.000025284 -0.000068288 -0.000043383 8 8 -0.000020603 -0.000030638 -0.000002174 9 8 -0.000052501 0.000018570 -0.000044136 10 8 0.000080308 0.000036140 0.000000119 11 6 -0.000023738 -0.000013956 0.000012372 12 1 -0.000007403 0.000012759 0.000001742 13 1 0.000014138 -0.000011392 0.000011422 14 1 0.000032686 0.000001854 -0.000006545 15 6 0.000029550 -0.000060504 0.000016263 16 1 -0.000043784 0.000007286 -0.000018926 17 1 0.000003000 -0.000002744 0.000000085 18 1 -0.000016748 0.000035060 0.000014523 19 6 -0.000112062 -0.000050622 -0.000074157 20 1 0.000007421 0.000034151 0.000029270 21 6 0.000152525 -0.000086599 0.000065334 22 1 -0.000016451 0.000041765 -0.000032750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164110 RMS 0.000051491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000142512 RMS 0.000028981 Search for a local minimum. Step number 24 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 DE= -7.88D-07 DEPred=-4.20D-07 R= 1.87D+00 Trust test= 1.87D+00 RLast= 2.38D-02 DXMaxT set to 3.59D-01 ITU= 0 0 0 1 1 1 1 1 0 0 1 -1 1 0 0 0 0 0 -1 0 ITU= -1 1 1 0 Eigenvalues --- 0.00047 0.00118 0.00196 0.00765 0.01143 Eigenvalues --- 0.01264 0.01294 0.01439 0.02074 0.03156 Eigenvalues --- 0.03318 0.03593 0.03841 0.05750 0.06074 Eigenvalues --- 0.06752 0.07512 0.08854 0.10373 0.10413 Eigenvalues --- 0.10829 0.11033 0.11045 0.14654 0.15656 Eigenvalues --- 0.15932 0.15985 0.16007 0.16054 0.16103 Eigenvalues --- 0.16447 0.19503 0.20348 0.23375 0.24058 Eigenvalues --- 0.25135 0.25429 0.25824 0.26331 0.28293 Eigenvalues --- 0.29648 0.30772 0.32571 0.34453 0.36108 Eigenvalues --- 0.37031 0.37173 0.37215 0.37233 0.37241 Eigenvalues --- 0.37251 0.37300 0.39516 0.40658 0.42724 Eigenvalues --- 0.47207 0.52875 0.69221 0.83730 0.85311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.74582911D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.63126 -3.16407 -0.11455 0.71309 -0.06574 Iteration 1 RMS(Cart)= 0.01234245 RMS(Int)= 0.00014940 Iteration 2 RMS(Cart)= 0.00015342 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98396 0.00014 -0.00039 0.00007 -0.00032 2.98365 R2 2.10367 0.00001 -0.00025 0.00004 -0.00021 2.10346 R3 2.84738 0.00000 0.00019 0.00004 0.00023 2.84761 R4 2.88822 -0.00002 0.00011 -0.00001 0.00010 2.88832 R5 2.10225 -0.00008 0.00043 -0.00007 0.00036 2.10261 R6 2.84368 0.00006 -0.00004 -0.00012 -0.00016 2.84352 R7 2.88872 -0.00004 -0.00001 -0.00005 -0.00006 2.88866 R8 2.28155 0.00007 0.00000 0.00004 0.00004 2.28159 R9 2.59753 -0.00002 0.00000 0.00006 0.00006 2.59759 R10 2.27709 -0.00003 0.00016 -0.00004 0.00012 2.27721 R11 2.60585 -0.00003 -0.00023 0.00003 -0.00019 2.60566 R12 2.74739 0.00001 -0.00026 0.00006 -0.00020 2.74719 R13 2.74538 0.00001 0.00018 -0.00001 0.00017 2.74555 R14 2.06784 -0.00001 0.00017 0.00001 0.00018 2.06802 R15 2.07044 0.00001 0.00008 0.00000 0.00008 2.07052 R16 2.06820 -0.00003 0.00009 -0.00005 0.00004 2.06824 R17 2.06865 -0.00004 0.00001 -0.00007 -0.00007 2.06858 R18 2.06754 0.00000 0.00012 0.00002 0.00015 2.06768 R19 2.07053 -0.00003 0.00006 0.00000 0.00006 2.07058 R20 2.01084 0.00002 -0.00010 0.00002 -0.00008 2.01075 R21 2.53580 0.00011 0.00007 -0.00004 0.00003 2.53584 R22 2.01262 0.00002 -0.00008 0.00001 -0.00007 2.01255 A1 1.96089 -0.00001 0.00061 -0.00007 0.00055 1.96143 A2 2.07207 0.00004 -0.00037 0.00004 -0.00033 2.07174 A3 1.49227 -0.00002 0.00006 -0.00004 0.00002 1.49228 A4 1.88558 -0.00002 0.00012 0.00001 0.00013 1.88571 A5 1.99406 0.00000 0.00070 -0.00006 0.00064 1.99470 A6 2.03886 0.00002 -0.00107 0.00010 -0.00097 2.03789 A7 1.95827 0.00001 -0.00055 0.00011 -0.00045 1.95782 A8 2.07776 0.00000 0.00016 -0.00005 0.00011 2.07787 A9 1.49401 0.00001 0.00010 0.00000 0.00011 1.49411 A10 1.89938 0.00000 -0.00012 0.00002 -0.00010 1.89928 A11 1.99592 0.00000 -0.00047 0.00001 -0.00047 1.99545 A12 2.01482 -0.00001 0.00089 -0.00009 0.00080 2.01562 A13 2.21582 -0.00008 0.00014 -0.00008 0.00007 2.21589 A14 1.93564 0.00004 0.00003 0.00001 0.00004 1.93568 A15 2.13117 0.00004 -0.00017 0.00008 -0.00009 2.13108 A16 2.25813 0.00002 -0.00050 0.00014 -0.00036 2.25777 A17 1.89057 0.00001 0.00036 -0.00012 0.00024 1.89081 A18 2.13265 -0.00003 0.00016 0.00000 0.00016 2.13281 A19 2.03397 0.00001 0.00013 0.00006 0.00019 2.03416 A20 2.03764 0.00007 -0.00046 0.00001 -0.00046 2.03719 A21 1.91336 0.00001 0.00121 0.00030 0.00152 1.91487 A22 1.78560 0.00001 -0.00003 0.00004 0.00001 1.78562 A23 1.91217 -0.00002 -0.00090 -0.00037 -0.00128 1.91090 A24 1.95704 -0.00001 0.00016 0.00001 0.00017 1.95721 A25 1.93344 0.00000 -0.00016 0.00000 -0.00015 1.93328 A26 1.95643 0.00001 -0.00026 0.00001 -0.00025 1.95619 A27 1.91719 -0.00003 -0.00130 -0.00046 -0.00176 1.91543 A28 1.90755 0.00001 0.00153 0.00048 0.00201 1.90956 A29 1.78771 0.00000 -0.00015 -0.00006 -0.00020 1.78750 A30 1.93394 0.00001 -0.00018 -0.00002 -0.00019 1.93375 A31 1.95625 0.00002 -0.00012 0.00003 -0.00009 1.95616 A32 1.95549 -0.00001 0.00023 0.00003 0.00025 1.95574 A33 2.24030 0.00002 -0.00010 0.00002 -0.00008 2.24022 A34 1.64967 0.00001 -0.00010 0.00003 -0.00007 1.64960 A35 2.39321 -0.00003 0.00020 -0.00004 0.00015 2.39337 A36 1.64723 0.00000 -0.00006 0.00001 -0.00005 1.64717 A37 2.23726 0.00005 -0.00055 0.00008 -0.00047 2.23678 A38 2.39862 -0.00005 0.00061 -0.00009 0.00052 2.39914 D1 0.00082 0.00000 0.00169 -0.00006 0.00163 0.00246 D2 -2.24554 -0.00001 0.00228 -0.00015 0.00213 -2.24341 D3 1.99997 0.00000 0.00116 -0.00004 0.00112 2.00109 D4 2.22393 -0.00001 0.00213 -0.00007 0.00206 2.22599 D5 -0.02244 -0.00001 0.00272 -0.00016 0.00256 -0.01988 D6 -2.06011 -0.00001 0.00160 -0.00005 0.00155 -2.05856 D7 -1.99585 0.00001 0.00085 0.00003 0.00088 -1.99498 D8 2.04097 0.00000 0.00144 -0.00006 0.00138 2.04234 D9 0.00329 0.00001 0.00032 0.00005 0.00037 0.00366 D10 -2.11142 0.00002 -0.00181 0.00045 -0.00136 -2.11278 D11 1.06562 0.00002 -0.00184 0.00010 -0.00175 1.06387 D12 0.14667 0.00001 -0.00114 0.00040 -0.00074 0.14593 D13 -2.95948 0.00001 -0.00117 0.00005 -0.00113 -2.96060 D14 2.42326 0.00001 -0.00097 0.00041 -0.00056 2.42270 D15 -0.68289 0.00001 -0.00100 0.00006 -0.00094 -0.68383 D16 3.14000 -0.00001 -0.00021 -0.00006 -0.00027 3.13974 D17 -0.00375 -0.00001 -0.00036 -0.00006 -0.00042 -0.00417 D18 1.17625 0.00002 -0.00098 0.00004 -0.00094 1.17531 D19 -1.96750 0.00001 -0.00113 0.00004 -0.00109 -1.96859 D20 -1.04839 0.00003 -0.00081 -0.00002 -0.00083 -1.04922 D21 2.09104 0.00003 -0.00097 -0.00001 -0.00098 2.09006 D22 -2.09515 0.00000 -0.00013 0.00097 0.00084 -2.09430 D23 1.11148 0.00000 -0.00051 0.00058 0.00007 1.11155 D24 1.91491 0.00000 0.00065 0.00084 0.00149 1.91641 D25 -1.16165 0.00000 0.00027 0.00046 0.00072 -1.16092 D26 -0.35654 0.00001 0.00067 0.00089 0.00156 -0.35498 D27 2.85008 0.00001 0.00028 0.00050 0.00079 2.85087 D28 -0.00375 -0.00001 -0.00036 -0.00006 -0.00042 -0.00417 D29 3.12586 0.00000 -0.00068 0.00003 -0.00065 3.12521 D30 1.95810 0.00000 -0.00098 0.00006 -0.00091 1.95719 D31 -1.19548 0.00001 -0.00130 0.00015 -0.00114 -1.19662 D32 -2.10121 -0.00001 -0.00076 0.00002 -0.00075 -2.10196 D33 1.02840 0.00000 -0.00108 0.00011 -0.00098 1.02742 D34 3.14148 0.00000 -0.00032 -0.00044 -0.00076 3.14072 D35 0.03332 0.00001 -0.00036 -0.00077 -0.00113 0.03220 D36 3.13499 0.00000 -0.00242 0.00003 -0.00238 3.13260 D37 0.05278 0.00000 -0.00273 -0.00033 -0.00306 0.04972 D38 1.04742 -0.00001 -0.01686 -0.00571 -0.02257 1.02485 D39 3.12705 -0.00002 -0.01615 -0.00553 -0.02168 3.10536 D40 -1.07773 -0.00001 -0.01686 -0.00567 -0.02253 -1.10026 D41 -0.99125 -0.00002 -0.02275 -0.00782 -0.03056 -1.02181 D42 1.13401 -0.00002 -0.02281 -0.00782 -0.03063 1.10337 D43 -3.07282 -0.00003 -0.02194 -0.00761 -0.02955 -3.10238 D44 0.00387 0.00001 0.00037 0.00006 0.00043 0.00431 D45 -3.12379 -0.00001 0.00076 -0.00005 0.00071 -3.12308 D46 -3.14021 0.00001 0.00020 0.00006 0.00026 -3.13995 D47 0.01531 -0.00001 0.00058 -0.00005 0.00054 0.01585 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.056445 0.001800 NO RMS Displacement 0.012347 0.001200 NO Predicted change in Energy=-7.632498D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417745 2.311713 0.067622 2 6 0 -0.842011 2.252114 0.147389 3 1 0 -2.816056 1.799011 -0.836524 4 1 0 -0.398030 1.709161 -0.716373 5 6 0 -3.220493 1.851366 1.256903 6 6 0 -0.192403 1.763587 1.413700 7 8 0 -4.041831 0.966715 1.279908 8 8 0 0.571770 2.334499 2.150066 9 8 0 -2.935930 2.612953 2.365277 10 8 0 -0.548997 0.445223 1.603443 11 6 0 -3.646690 2.273167 3.587059 12 1 0 -3.437840 1.233858 3.858755 13 1 0 -3.223633 2.981456 4.308062 14 1 0 -4.720167 2.427644 3.439948 15 6 0 -0.007221 -0.215484 2.778523 16 1 0 1.086619 -0.187555 2.747165 17 1 0 -0.382782 0.279136 3.679365 18 1 0 -0.396308 -1.234652 2.676157 19 6 0 -2.232323 3.820073 -0.095413 20 1 0 -2.979499 4.567879 -0.216668 21 6 0 -0.893338 3.770433 -0.022126 22 1 0 -0.080128 4.457691 -0.046178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578878 0.000000 3 H 1.113101 2.251720 0.000000 4 H 2.248770 1.112655 2.422676 0.000000 5 C 1.506888 2.654957 2.132779 3.446787 0.000000 6 C 2.657916 1.504723 3.456634 2.140667 3.033417 7 O 2.432347 3.629559 2.583510 4.220622 1.207366 8 O 3.643390 2.452810 4.547948 3.089989 3.925865 9 O 2.374548 3.071437 3.305812 4.093206 1.374585 10 O 3.055283 2.338975 3.595238 2.646106 3.038786 11 C 3.728033 4.438243 4.525799 5.421385 2.406073 12 H 4.071247 4.642134 4.769869 5.513452 2.682945 13 H 4.367991 4.849254 5.294436 5.903195 3.253719 14 H 4.084993 5.090368 4.723243 6.039212 2.710499 15 C 4.421124 3.702536 5.001630 4.008901 4.112458 16 H 5.070194 4.053447 5.658635 4.218745 4.992925 17 H 4.617048 4.071657 5.350149 4.622523 4.048807 18 H 4.844313 4.330225 5.234235 4.491692 4.417444 19 C 1.528434 2.109601 2.230399 2.864642 2.584771 20 H 2.342365 3.172407 2.842106 3.884064 3.099828 21 C 2.111808 1.528614 2.871688 2.230728 3.276337 22 H 3.175315 2.341475 3.895963 2.846865 4.284022 6 7 8 9 10 6 C 0.000000 7 O 3.933319 0.000000 8 O 1.205046 4.890124 0.000000 9 O 3.025535 2.260784 3.525310 0.000000 10 O 1.378856 3.546338 2.263687 3.313139 0.000000 11 C 4.112816 2.680652 4.456918 1.453750 4.107531 12 H 4.097776 2.662071 4.495331 2.093871 3.748839 13 H 4.364503 3.728048 4.413681 1.998245 4.571774 14 H 5.004728 2.694480 5.447666 2.091115 4.970050 15 C 2.411172 4.463352 2.689349 4.092452 1.452883 16 H 2.687188 5.457672 2.642414 4.916257 2.093741 17 H 2.715341 4.429311 2.733943 3.700283 2.089179 18 H 3.259572 4.481670 3.735342 4.620648 1.999002 19 C 3.266165 3.647941 3.887421 2.829698 4.136340 20 H 4.276688 4.041865 4.816734 3.238838 5.120199 21 C 2.565217 4.412384 2.987786 3.348377 3.717265 22 H 3.066276 5.444310 3.123524 4.168186 4.363598 11 12 13 14 15 11 C 0.000000 12 H 1.094349 0.000000 13 H 1.095672 1.817102 0.000000 14 H 1.094467 1.801357 1.816575 0.000000 15 C 4.482504 3.877710 4.785939 5.443846 0.000000 16 H 5.400443 4.871014 5.572908 6.406089 1.094646 17 H 3.825934 3.205784 3.970922 4.846268 1.094172 18 H 4.868215 4.091821 5.332208 5.717652 1.095706 19 C 4.237210 4.876189 4.590922 4.541696 5.431050 20 H 4.492126 5.285343 4.800992 4.580543 6.378571 21 C 4.780060 5.288661 4.980290 5.332322 4.951401 22 H 5.540120 6.075840 5.569587 6.148506 5.461027 16 17 18 19 20 16 H 0.000000 17 H 1.801649 0.000000 18 H 1.816735 1.816085 0.000000 19 C 5.929309 5.496179 6.050024 0.000000 20 H 6.923278 6.349436 6.979304 1.064044 0.000000 21 C 5.220620 5.113791 5.707770 1.341908 2.241838 22 H 5.544581 5.606389 6.317740 2.245201 2.906469 21 22 21 C 0.000000 22 H 1.064994 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 0.972212 1.000083 0.819447 2 6 0 -0.503522 1.453503 0.488582 3 1 0 1.261618 1.231957 1.868958 4 1 0 -1.002045 1.930342 1.361565 5 6 0 1.374832 -0.422412 0.527693 6 6 0 -1.451385 0.461831 -0.129751 7 8 0 1.787504 -1.236699 1.317863 8 8 0 -2.031409 0.514394 -1.184713 9 8 0 1.257125 -0.700286 -0.813357 10 8 0 -1.651050 -0.565363 0.768164 11 6 0 1.617049 -2.045019 -1.232325 12 1 0 0.994947 -2.774857 -0.705141 13 1 0 1.403545 -2.019933 -2.306701 14 1 0 2.677948 -2.219530 -1.027638 15 6 0 -2.553561 -1.626861 0.356385 16 1 0 -3.540174 -1.207992 0.134139 17 1 0 -2.140947 -2.135304 -0.520227 18 1 0 -2.571135 -2.276570 1.238508 19 6 0 1.397249 2.058206 -0.198310 20 1 0 2.381491 2.321450 -0.505163 21 6 0 0.142893 2.440022 -0.483833 22 1 0 -0.337215 3.137949 -1.129284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1007114 0.9221948 0.6638367 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 434.4046139661 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 0.000090 0.000961 Ang= -0.11 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) = -0.205810694014 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9948 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 -0.000234966 0.000078449 0.000222119 2 6 0.000130834 -0.000138181 -0.000312421 3 1 0.000007972 0.000003159 -0.000036171 4 1 -0.000024871 0.000069214 0.000121380 5 6 0.000003009 0.000039355 0.000058900 6 6 0.000066185 0.000184805 0.000073658 7 8 0.000008649 -0.000044395 -0.000055899 8 8 -0.000048307 -0.000103867 -0.000028392 9 8 -0.000019421 0.000011010 -0.000116494 10 8 0.000119985 -0.000012118 0.000062370 11 6 -0.000090560 -0.000021451 0.000064652 12 1 0.000002075 0.000033138 -0.000005060 13 1 0.000012106 -0.000028137 0.000002526 14 1 0.000066891 -0.000003673 -0.000013044 15 6 0.000030195 -0.000080862 0.000002406 16 1 -0.000071797 0.000011237 -0.000022680 17 1 -0.000004295 -0.000007398 -0.000016172 18 1 -0.000014400 0.000050613 0.000018049 19 6 -0.000065087 -0.000064360 -0.000103085 20 1 0.000002293 0.000053323 0.000024815 21 6 0.000153612 -0.000113149 0.000107165 22 1 -0.000030101 0.000083288 -0.000048620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312421 RMS 0.000085586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215853 RMS 0.000045018 Search for a local minimum. Step number 25 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.99D-06 DEPred=-7.63D-07 R= 2.61D+00 TightC=F SS= 1.41D+00 RLast= 6.57D-02 DXNew= 6.0326D-01 1.9704D-01 Trust test= 2.61D+00 RLast= 6.57D-02 DXMaxT set to 3.59D-01 ITU= 1 0 0 0 1 1 1 1 1 0 0 1 -1 1 0 0 0 0 0 -1 ITU= 0 -1 1 1 0 Eigenvalues --- 0.00024 0.00119 0.00165 0.00706 0.01167 Eigenvalues --- 0.01259 0.01295 0.01445 0.02117 0.03159 Eigenvalues --- 0.03330 0.03593 0.03815 0.05906 0.06132 Eigenvalues --- 0.06730 0.07556 0.09003 0.10373 0.10413 Eigenvalues --- 0.10830 0.11031 0.11058 0.14548 0.15652 Eigenvalues --- 0.15937 0.15989 0.16008 0.16055 0.16112 Eigenvalues --- 0.16538 0.19716 0.20367 0.23371 0.23973 Eigenvalues --- 0.25162 0.25450 0.25833 0.26374 0.28431 Eigenvalues --- 0.29713 0.30833 0.32621 0.34511 0.36107 Eigenvalues --- 0.37038 0.37158 0.37211 0.37238 0.37239 Eigenvalues --- 0.37250 0.37284 0.39538 0.40495 0.43010 Eigenvalues --- 0.52286 0.53146 0.69527 0.83924 0.88502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.35279756D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.79393 -5.61489 2.04224 1.26212 -0.48340 Iteration 1 RMS(Cart)= 0.02406836 RMS(Int)= 0.00059306 Iteration 2 RMS(Cart)= 0.00061028 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98365 0.00022 0.00003 0.00001 0.00004 2.98368 R2 2.10346 0.00003 -0.00020 0.00005 -0.00015 2.10330 R3 2.84761 -0.00004 0.00026 -0.00018 0.00008 2.84769 R4 2.88832 -0.00001 0.00000 -0.00004 -0.00003 2.88829 R5 2.10261 -0.00014 0.00013 -0.00001 0.00013 2.10274 R6 2.84352 0.00009 -0.00023 0.00038 0.00014 2.84366 R7 2.88866 -0.00003 -0.00027 0.00017 -0.00010 2.88856 R8 2.28159 0.00003 0.00014 -0.00009 0.00005 2.28164 R9 2.59759 -0.00007 -0.00004 -0.00021 -0.00025 2.59734 R10 2.27721 -0.00010 0.00007 0.00002 0.00009 2.27730 R11 2.60566 0.00003 -0.00033 0.00015 -0.00018 2.60548 R12 2.74719 0.00005 -0.00019 0.00004 -0.00015 2.74704 R13 2.74555 -0.00003 0.00023 -0.00003 0.00020 2.74575 R14 2.06802 -0.00003 0.00024 0.00003 0.00027 2.06829 R15 2.07052 -0.00001 0.00013 -0.00005 0.00008 2.07060 R16 2.06824 -0.00006 -0.00007 -0.00007 -0.00015 2.06810 R17 2.06858 -0.00007 -0.00029 -0.00005 -0.00035 2.06824 R18 2.06768 -0.00002 0.00023 0.00004 0.00027 2.06795 R19 2.07058 -0.00004 0.00000 0.00003 0.00003 2.07061 R20 2.01075 0.00003 -0.00006 0.00002 -0.00004 2.01072 R21 2.53584 0.00009 0.00011 0.00002 0.00013 2.53597 R22 2.01255 0.00003 -0.00004 0.00001 -0.00003 2.01252 A1 1.96143 -0.00002 0.00033 -0.00012 0.00021 1.96165 A2 2.07174 0.00007 -0.00027 -0.00004 -0.00032 2.07142 A3 1.49228 -0.00004 -0.00008 0.00008 0.00000 1.49228 A4 1.88571 -0.00004 0.00003 -0.00004 -0.00001 1.88570 A5 1.99470 -0.00001 0.00064 -0.00018 0.00046 1.99516 A6 2.03789 0.00005 -0.00061 0.00029 -0.00031 2.03758 A7 1.95782 0.00002 -0.00033 0.00001 -0.00032 1.95750 A8 2.07787 0.00001 -0.00018 -0.00009 -0.00027 2.07760 A9 1.49411 0.00000 0.00011 -0.00008 0.00003 1.49414 A10 1.89928 -0.00001 0.00004 0.00009 0.00014 1.89942 A11 1.99545 0.00000 -0.00041 0.00019 -0.00022 1.99523 A12 2.01562 -0.00002 0.00074 -0.00015 0.00059 2.01621 A13 2.21589 -0.00009 -0.00025 0.00008 -0.00017 2.21572 A14 1.93568 0.00004 0.00014 -0.00005 0.00010 1.93578 A15 2.13108 0.00005 0.00014 -0.00004 0.00010 2.13117 A16 2.25777 0.00008 -0.00017 0.00015 -0.00002 2.25775 A17 1.89081 -0.00002 0.00010 -0.00001 0.00009 1.89089 A18 2.13281 -0.00007 0.00017 -0.00015 0.00003 2.13284 A19 2.03416 -0.00002 0.00032 -0.00012 0.00020 2.03436 A20 2.03719 0.00013 -0.00038 0.00015 -0.00022 2.03696 A21 1.91487 0.00000 0.00246 0.00038 0.00284 1.91771 A22 1.78562 0.00001 0.00008 0.00002 0.00009 1.78571 A23 1.91090 -0.00003 -0.00223 -0.00052 -0.00276 1.90814 A24 1.95721 -0.00002 0.00013 0.00001 0.00014 1.95735 A25 1.93328 0.00001 -0.00018 0.00009 -0.00009 1.93320 A26 1.95619 0.00002 -0.00022 0.00000 -0.00021 1.95597 A27 1.91543 -0.00003 -0.00307 -0.00057 -0.00365 1.91178 A28 1.90956 -0.00001 0.00329 0.00055 0.00384 1.91340 A29 1.78750 0.00000 -0.00041 0.00012 -0.00029 1.78721 A30 1.93375 0.00002 -0.00020 -0.00001 -0.00021 1.93354 A31 1.95616 0.00003 0.00014 -0.00008 0.00005 1.95621 A32 1.95574 -0.00001 0.00026 0.00000 0.00025 1.95599 A33 2.24022 0.00002 0.00010 0.00003 0.00012 2.24034 A34 1.64960 0.00004 -0.00001 -0.00002 -0.00003 1.64957 A35 2.39337 -0.00006 -0.00009 -0.00001 -0.00010 2.39327 A36 1.64717 0.00001 -0.00001 0.00001 0.00000 1.64717 A37 2.23678 0.00008 -0.00022 0.00015 -0.00007 2.23672 A38 2.39914 -0.00009 0.00024 -0.00017 0.00007 2.39921 D1 0.00246 -0.00001 0.00124 -0.00043 0.00082 0.00327 D2 -2.24341 -0.00003 0.00170 -0.00049 0.00120 -2.24220 D3 2.00109 -0.00001 0.00080 -0.00025 0.00055 2.00165 D4 2.22599 -0.00003 0.00136 -0.00064 0.00072 2.22671 D5 -0.01988 -0.00005 0.00181 -0.00070 0.00111 -0.01877 D6 -2.05856 -0.00002 0.00092 -0.00046 0.00046 -2.05810 D7 -1.99498 0.00002 0.00055 -0.00025 0.00029 -1.99468 D8 2.04234 0.00000 0.00100 -0.00032 0.00068 2.04303 D9 0.00366 0.00002 0.00011 -0.00008 0.00003 0.00369 D10 -2.11278 0.00003 0.00326 0.00051 0.00378 -2.10901 D11 1.06387 0.00002 0.00236 0.00055 0.00291 1.06678 D12 0.14593 0.00001 0.00352 0.00028 0.00380 0.14973 D13 -2.96060 0.00001 0.00262 0.00031 0.00293 -2.95767 D14 2.42270 0.00001 0.00393 0.00024 0.00417 2.42688 D15 -0.68383 0.00000 0.00303 0.00027 0.00330 -0.68052 D16 3.13974 -0.00002 0.00109 -0.00056 0.00053 3.14027 D17 -0.00417 -0.00002 -0.00013 0.00009 -0.00004 -0.00421 D18 1.17531 0.00003 0.00071 -0.00045 0.00025 1.17556 D19 -1.96859 0.00002 -0.00051 0.00020 -0.00032 -1.96891 D20 -1.04922 0.00004 0.00062 -0.00051 0.00011 -1.04911 D21 2.09006 0.00004 -0.00060 0.00014 -0.00046 2.08960 D22 -2.09430 0.00001 0.00278 -0.00023 0.00256 -2.09175 D23 1.11155 0.00002 0.00102 -0.00014 0.00088 1.11243 D24 1.91641 -0.00002 0.00339 -0.00026 0.00313 1.91954 D25 -1.16092 -0.00001 0.00163 -0.00017 0.00146 -1.15946 D26 -0.35498 0.00000 0.00330 -0.00048 0.00282 -0.35216 D27 2.85087 0.00000 0.00153 -0.00039 0.00114 2.85201 D28 -0.00417 -0.00002 -0.00013 0.00009 -0.00004 -0.00420 D29 3.12521 0.00000 0.00014 -0.00003 0.00011 3.12532 D30 1.95719 0.00000 -0.00049 0.00009 -0.00040 1.95679 D31 -1.19662 0.00002 -0.00022 -0.00003 -0.00025 -1.19688 D32 -2.10196 -0.00003 -0.00012 0.00026 0.00014 -2.10182 D33 1.02742 0.00000 0.00015 0.00014 0.00029 1.02771 D34 3.14072 0.00000 -0.00164 0.00014 -0.00150 3.13922 D35 0.03220 0.00000 -0.00248 0.00017 -0.00231 0.02989 D36 3.13260 0.00002 -0.00321 -0.00025 -0.00345 3.12915 D37 0.04972 0.00001 -0.00480 -0.00018 -0.00498 0.04474 D38 1.02485 -0.00001 -0.03805 -0.00694 -0.04499 0.97986 D39 3.10536 -0.00002 -0.03675 -0.00675 -0.04350 3.06186 D40 -1.10026 0.00000 -0.03796 -0.00697 -0.04492 -1.14519 D41 -1.02181 -0.00001 -0.05162 -0.00973 -0.06135 -1.08316 D42 1.10337 -0.00001 -0.05172 -0.00976 -0.06148 1.04190 D43 -3.10238 -0.00003 -0.05017 -0.00945 -0.05962 3.12119 D44 0.00431 0.00003 0.00013 -0.00009 0.00004 0.00434 D45 -3.12308 -0.00001 -0.00017 0.00004 -0.00013 -3.12321 D46 -3.13995 0.00002 -0.00128 0.00066 -0.00062 -3.14057 D47 0.01585 -0.00002 -0.00158 0.00079 -0.00079 0.01506 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.113926 0.001800 NO RMS Displacement 0.024098 0.001200 NO Predicted change in Energy=-3.408126D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.416178 2.309186 0.067237 2 6 0 -0.840398 2.254616 0.150034 3 1 0 -2.811332 1.794873 -0.837278 4 1 0 -0.393306 1.713280 -0.713224 5 6 0 -3.219349 1.846657 1.255439 6 6 0 -0.192017 1.767206 1.417494 7 8 0 -4.035175 0.956874 1.278120 8 8 0 0.566924 2.340855 2.157217 9 8 0 -2.941935 2.611824 2.362996 10 8 0 -0.543877 0.447352 1.605014 11 6 0 -3.655171 2.271803 3.583176 12 1 0 -3.481157 1.221090 3.835426 13 1 0 -3.204791 2.952241 4.314445 14 1 0 -4.723265 2.465747 3.444426 15 6 0 0.001361 -0.213487 2.778547 16 1 0 1.093597 -0.234979 2.712144 17 1 0 -0.322495 0.313797 3.681103 18 1 0 -0.435406 -1.215934 2.708288 19 6 0 -2.235264 3.818117 -0.095405 20 1 0 -2.984506 4.563667 -0.217642 21 6 0 -0.896206 3.772721 -0.019487 22 1 0 -0.085092 4.462482 -0.042013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578897 0.000000 3 H 1.113019 2.251828 0.000000 4 H 2.248607 1.112723 2.422580 0.000000 5 C 1.506931 2.654761 2.132750 3.446729 0.000000 6 C 2.657786 1.504800 3.456237 2.140885 3.032707 7 O 2.432311 3.628128 2.583591 4.219101 1.207394 8 O 3.642515 2.452912 4.547275 3.091170 3.923429 9 O 2.374556 3.072662 3.305483 4.094633 1.374453 10 O 3.055600 2.339036 3.594711 2.645651 3.039474 11 C 3.728047 4.439562 4.525477 5.423170 2.406045 12 H 4.064158 4.650150 4.755213 5.519718 2.667622 13 H 4.367402 4.839354 5.294767 5.892107 3.252698 14 H 4.092990 5.096494 4.736935 6.049860 2.727031 15 C 4.422621 3.702589 5.001894 4.007575 4.115461 16 H 5.078073 4.062367 5.653951 4.211857 5.005666 17 H 4.628726 4.062443 5.366904 4.612339 4.077409 18 H 4.829604 4.330519 5.223123 4.504310 4.386407 19 C 1.528416 2.109604 2.230638 2.864411 2.584542 20 H 2.342400 3.172397 2.842562 3.883893 3.099559 21 C 2.111817 1.528560 2.871998 2.230578 3.275997 22 H 3.175309 2.341376 3.896276 2.846688 4.283631 6 7 8 9 10 6 C 0.000000 7 O 3.930130 0.000000 8 O 1.205096 4.885441 0.000000 9 O 3.028102 2.260749 3.525317 0.000000 10 O 1.378761 3.543393 2.263661 3.318155 0.000000 11 C 4.115608 2.680807 4.456929 1.453672 4.113624 12 H 4.118625 2.629935 4.522965 2.095937 3.768424 13 H 4.344356 3.726968 4.387853 1.998282 4.549279 14 H 5.012845 2.728195 5.445971 2.089011 4.992458 15 C 2.411017 4.462584 2.688973 4.100983 1.452988 16 H 2.708812 5.457219 2.687052 4.950930 2.091085 17 H 2.693203 4.468989 2.687426 3.725560 2.092127 18 H 3.259526 4.441263 3.736187 4.588425 1.998875 19 C 3.266490 3.648693 3.887013 2.828119 4.136939 20 H 4.276898 4.043534 4.815963 3.235923 5.120819 21 C 2.565714 4.412018 2.988148 3.347971 3.717689 22 H 3.066938 5.443822 3.124586 4.167800 4.363994 11 12 13 14 15 11 C 0.000000 12 H 1.094490 0.000000 13 H 1.095715 1.817339 0.000000 14 H 1.094390 1.801356 1.816417 0.000000 15 C 4.493810 3.911897 4.760276 5.472091 0.000000 16 H 5.439986 4.930544 5.585863 6.454923 1.094463 17 H 3.866537 3.290006 3.958552 4.904454 1.094312 18 H 4.826658 4.060310 5.255750 5.699333 1.095720 19 C 4.235467 4.873215 4.597444 4.533151 5.432856 20 H 4.488726 5.277011 4.815084 4.564570 6.380733 21 C 4.779522 5.296522 4.978525 5.324777 4.952219 22 H 5.539544 6.088876 5.567053 6.136356 5.461476 16 17 18 19 20 16 H 0.000000 17 H 1.801486 0.000000 18 H 1.816628 1.816368 0.000000 19 C 5.949053 5.495539 6.036709 0.000000 20 H 6.945615 6.352000 6.961520 1.064025 0.000000 21 C 5.242402 5.097809 5.704364 1.341977 2.241842 22 H 5.571429 5.579385 6.319121 2.245284 2.906490 21 22 21 C 0.000000 22 H 1.064981 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 0.970437 0.999445 0.821580 2 6 0 -0.504611 1.452996 0.487756 3 1 0 1.257658 1.230407 1.871805 4 1 0 -1.004587 1.929833 1.359996 5 6 0 1.373381 -0.422946 0.529546 6 6 0 -1.451214 0.460935 -0.132066 7 8 0 1.780768 -1.238932 1.320749 8 8 0 -2.027333 0.511942 -1.189298 9 8 0 1.262054 -0.698720 -0.812346 10 8 0 -1.653521 -0.565313 0.766193 11 6 0 1.624760 -2.042388 -1.232062 12 1 0 1.034072 -2.777818 -0.676958 13 1 0 1.372834 -2.030127 -2.298352 14 1 0 2.694965 -2.197826 -1.064164 15 6 0 -2.558850 -1.624587 0.354499 16 1 0 -3.558658 -1.209518 0.193405 17 1 0 -2.182291 -2.095817 -0.558553 18 1 0 -2.529006 -2.306091 1.211974 19 6 0 1.397619 2.057855 -0.194953 20 1 0 2.382420 2.320958 -0.500066 21 6 0 0.143792 2.439742 -0.483017 22 1 0 -0.335033 3.137879 -1.129171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1009751 0.9211252 0.6637766 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 434.3675033104 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000334 0.000535 -0.000107 Ang= -0.07 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) = -0.205814462925 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9948 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 -0.000251733 0.000121537 0.000301394 2 6 0.000129200 -0.000230048 -0.000338612 3 1 0.000007126 0.000008638 -0.000063577 4 1 -0.000014001 0.000075730 0.000156316 5 6 -0.000033219 -0.000031996 -0.000011871 6 6 0.000088550 0.000319117 0.000054253 7 8 0.000006936 -0.000043665 -0.000047841 8 8 -0.000077749 -0.000147032 -0.000072232 9 8 0.000034133 0.000032289 -0.000123227 10 8 0.000146903 -0.000034819 0.000107776 11 6 -0.000125441 -0.000003774 0.000133317 12 1 0.000016679 0.000038609 -0.000009186 13 1 -0.000002399 -0.000040985 0.000000542 14 1 0.000074367 -0.000005377 -0.000017244 15 6 -0.000006457 -0.000075552 -0.000027517 16 1 -0.000066561 0.000007695 -0.000026814 17 1 -0.000016614 -0.000004656 -0.000024156 18 1 0.000000839 0.000044204 0.000022514 19 6 0.000038195 -0.000059720 -0.000099869 20 1 -0.000005287 0.000050871 0.000006256 21 6 0.000091832 -0.000113745 0.000123498 22 1 -0.000035301 0.000092677 -0.000043722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338612 RMS 0.000104127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217981 RMS 0.000051386 Search for a local minimum. Step number 26 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -3.77D-06 DEPred=-3.41D-07 R= 1.11D+01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 6.0326D-01 3.9381D-01 Trust test= 1.11D+01 RLast= 1.31D-01 DXMaxT set to 3.94D-01 ITU= 1 1 0 0 0 1 1 1 1 1 0 0 1 -1 1 0 0 0 0 0 ITU= -1 0 -1 1 1 0 Eigenvalues --- 0.00013 0.00118 0.00155 0.00662 0.01170 Eigenvalues --- 0.01259 0.01295 0.01457 0.02163 0.03158 Eigenvalues --- 0.03337 0.03593 0.03823 0.06001 0.06177 Eigenvalues --- 0.06759 0.07587 0.09020 0.10377 0.10412 Eigenvalues --- 0.10799 0.11033 0.11088 0.14406 0.15649 Eigenvalues --- 0.15931 0.15991 0.16009 0.16057 0.16160 Eigenvalues --- 0.16546 0.19536 0.20371 0.23383 0.24011 Eigenvalues --- 0.25176 0.25438 0.25835 0.26355 0.28595 Eigenvalues --- 0.29659 0.30858 0.32683 0.34750 0.36140 Eigenvalues --- 0.37018 0.37164 0.37218 0.37237 0.37244 Eigenvalues --- 0.37254 0.37293 0.39547 0.40172 0.43030 Eigenvalues --- 0.50061 0.53048 0.67044 0.83234 0.88902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.47998803D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.57816 -1.06888 -4.85402 5.50027 -1.15553 Iteration 1 RMS(Cart)= 0.03055117 RMS(Int)= 0.00097576 Iteration 2 RMS(Cart)= 0.00100673 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98368 0.00022 0.00083 -0.00015 0.00067 2.98436 R2 2.10330 0.00005 0.00008 0.00006 0.00014 2.10344 R3 2.84769 -0.00003 -0.00009 0.00002 -0.00008 2.84761 R4 2.88829 0.00000 -0.00025 0.00000 -0.00025 2.88804 R5 2.10274 -0.00016 -0.00046 -0.00003 -0.00049 2.10225 R6 2.84366 0.00002 0.00033 -0.00028 0.00004 2.84370 R7 2.88856 -0.00003 -0.00023 0.00003 -0.00020 2.88836 R8 2.28164 0.00003 0.00011 0.00000 0.00011 2.28176 R9 2.59734 0.00000 -0.00040 0.00019 -0.00021 2.59713 R10 2.27730 -0.00016 -0.00010 -0.00001 -0.00011 2.27719 R11 2.60548 0.00005 0.00002 -0.00011 -0.00008 2.60540 R12 2.74704 0.00011 0.00016 0.00011 0.00027 2.74731 R13 2.74575 -0.00007 0.00011 -0.00010 0.00001 2.74576 R14 2.06829 -0.00004 0.00023 0.00003 0.00026 2.06855 R15 2.07060 -0.00003 0.00006 -0.00007 -0.00001 2.07059 R16 2.06810 -0.00007 -0.00039 -0.00001 -0.00039 2.06770 R17 2.06824 -0.00006 -0.00062 0.00004 -0.00058 2.06765 R18 2.06795 -0.00002 0.00029 0.00005 0.00034 2.06829 R19 2.07061 -0.00004 -0.00006 0.00004 -0.00002 2.07059 R20 2.01072 0.00004 0.00008 0.00001 0.00009 2.01081 R21 2.53597 0.00002 0.00007 0.00001 0.00008 2.53605 R22 2.01252 0.00003 0.00008 -0.00001 0.00006 2.01259 A1 1.96165 -0.00003 -0.00056 -0.00004 -0.00060 1.96104 A2 2.07142 0.00008 0.00011 -0.00023 -0.00012 2.07131 A3 1.49228 -0.00006 -0.00013 0.00001 -0.00012 1.49216 A4 1.88570 -0.00004 -0.00025 0.00009 -0.00016 1.88554 A5 1.99516 -0.00001 -0.00022 -0.00026 -0.00049 1.99467 A6 2.03758 0.00007 0.00106 0.00040 0.00146 2.03904 A7 1.95750 0.00003 0.00033 0.00011 0.00044 1.95794 A8 2.07760 0.00002 -0.00081 0.00031 -0.00049 2.07711 A9 1.49414 -0.00001 -0.00014 0.00005 -0.00010 1.49405 A10 1.89942 -0.00001 0.00043 -0.00013 0.00030 1.89972 A11 1.99523 0.00001 0.00033 0.00013 0.00045 1.99568 A12 2.01621 -0.00004 -0.00026 -0.00041 -0.00067 2.01554 A13 2.21572 -0.00007 -0.00061 0.00036 -0.00025 2.21547 A14 1.93578 0.00001 0.00018 -0.00035 -0.00016 1.93561 A15 2.13117 0.00006 0.00046 -0.00001 0.00045 2.13162 A16 2.25775 0.00010 0.00078 -0.00022 0.00056 2.25831 A17 1.89089 -0.00004 -0.00050 0.00017 -0.00033 1.89056 A18 2.13284 -0.00007 -0.00017 0.00007 -0.00011 2.13273 A19 2.03436 0.00001 0.00025 0.00018 0.00044 2.03480 A20 2.03696 0.00017 0.00034 0.00024 0.00058 2.03754 A21 1.91771 -0.00002 0.00322 0.00008 0.00330 1.92101 A22 1.78571 0.00003 0.00021 0.00026 0.00046 1.78618 A23 1.90814 -0.00004 -0.00345 -0.00038 -0.00383 1.90431 A24 1.95735 -0.00002 -0.00003 -0.00005 -0.00008 1.95726 A25 1.93320 0.00002 0.00004 0.00013 0.00018 1.93338 A26 1.95597 0.00002 -0.00001 -0.00004 -0.00005 1.95592 A27 1.91178 -0.00004 -0.00443 -0.00051 -0.00494 1.90684 A28 1.91340 -0.00003 0.00443 0.00020 0.00463 1.91803 A29 1.78721 0.00002 -0.00035 0.00035 0.00000 1.78721 A30 1.93354 0.00003 -0.00009 0.00013 0.00005 1.93359 A31 1.95621 0.00002 0.00033 -0.00021 0.00012 1.95633 A32 1.95599 -0.00001 0.00008 0.00004 0.00012 1.95611 A33 2.24034 0.00001 0.00039 -0.00013 0.00026 2.24061 A34 1.64957 0.00005 0.00014 0.00001 0.00014 1.64971 A35 2.39327 -0.00006 -0.00053 0.00012 -0.00041 2.39286 A36 1.64717 0.00002 0.00014 -0.00006 0.00008 1.64725 A37 2.23672 0.00009 0.00071 -0.00004 0.00067 2.23739 A38 2.39921 -0.00011 -0.00084 0.00010 -0.00074 2.39847 D1 0.00327 -0.00002 -0.00118 -0.00045 -0.00163 0.00164 D2 -2.24220 -0.00005 -0.00139 -0.00067 -0.00206 -2.24427 D3 2.00165 -0.00001 -0.00085 -0.00028 -0.00113 2.00051 D4 2.22671 -0.00004 -0.00201 -0.00058 -0.00259 2.22412 D5 -0.01877 -0.00007 -0.00222 -0.00080 -0.00302 -0.02178 D6 -2.05810 -0.00003 -0.00168 -0.00041 -0.00209 -2.06019 D7 -1.99468 0.00002 -0.00083 -0.00016 -0.00099 -1.99567 D8 2.04303 -0.00001 -0.00104 -0.00038 -0.00142 2.04161 D9 0.00369 0.00003 -0.00050 0.00001 -0.00049 0.00320 D10 -2.10901 0.00002 0.00917 0.00356 0.01272 -2.09628 D11 1.06678 0.00002 0.00810 0.00349 0.01158 1.07837 D12 0.14973 0.00001 0.00822 0.00338 0.01160 0.16133 D13 -2.95767 0.00000 0.00715 0.00331 0.01046 -2.94721 D14 2.42688 0.00001 0.00857 0.00343 0.01201 2.43888 D15 -0.68052 0.00001 0.00751 0.00336 0.01087 -0.66965 D16 3.14027 -0.00003 0.00173 -0.00052 0.00121 3.14148 D17 -0.00421 -0.00004 0.00057 -0.00001 0.00056 -0.00364 D18 1.17556 0.00003 0.00243 -0.00045 0.00198 1.17754 D19 -1.96891 0.00002 0.00126 0.00007 0.00133 -1.96758 D20 -1.04911 0.00004 0.00201 -0.00070 0.00130 -1.04781 D21 2.08960 0.00003 0.00084 -0.00018 0.00066 2.09026 D22 -2.09175 0.00002 0.00598 -0.00147 0.00451 -2.08724 D23 1.11243 0.00003 0.00391 -0.00165 0.00227 1.11470 D24 1.91954 -0.00003 0.00580 -0.00179 0.00401 1.92355 D25 -1.15946 -0.00002 0.00373 -0.00196 0.00177 -1.15770 D26 -0.35216 -0.00001 0.00517 -0.00149 0.00367 -0.34849 D27 2.85201 0.00000 0.00310 -0.00167 0.00143 2.85344 D28 -0.00420 -0.00004 0.00057 -0.00001 0.00056 -0.00364 D29 3.12532 0.00000 0.00162 -0.00056 0.00106 3.12637 D30 1.95679 0.00000 0.00090 0.00015 0.00105 1.95784 D31 -1.19688 0.00003 0.00195 -0.00041 0.00155 -1.19533 D32 -2.10182 -0.00005 0.00160 -0.00031 0.00129 -2.10053 D33 1.02771 -0.00001 0.00265 -0.00086 0.00178 1.02949 D34 3.13922 0.00000 -0.00132 -0.00112 -0.00244 3.13678 D35 0.02989 0.00000 -0.00230 -0.00120 -0.00350 0.02639 D36 3.12915 0.00003 -0.00266 -0.00010 -0.00276 3.12639 D37 0.04474 0.00003 -0.00459 -0.00024 -0.00484 0.03990 D38 0.97986 0.00000 -0.05356 -0.00397 -0.05754 0.92232 D39 3.06186 -0.00002 -0.05203 -0.00385 -0.05588 3.00598 D40 -1.14519 0.00001 -0.05345 -0.00394 -0.05739 -1.20258 D41 -1.08316 -0.00001 -0.07336 -0.00603 -0.07939 -1.16255 D42 1.04190 -0.00001 -0.07348 -0.00606 -0.07955 0.96235 D43 3.12119 -0.00002 -0.07157 -0.00574 -0.07731 3.04388 D44 0.00434 0.00004 -0.00059 0.00001 -0.00058 0.00376 D45 -3.12321 -0.00001 -0.00183 0.00066 -0.00117 -3.12438 D46 -3.14057 0.00003 -0.00192 0.00060 -0.00132 3.14129 D47 0.01506 -0.00001 -0.00317 0.00125 -0.00191 0.01315 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.150548 0.001800 NO RMS Displacement 0.030615 0.001200 NO Predicted change in Energy=-4.526556D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.414332 2.307086 0.068218 2 6 0 -0.838098 2.256892 0.151915 3 1 0 -2.806864 1.792805 -0.837549 4 1 0 -0.388681 1.716887 -0.710632 5 6 0 -3.216738 1.839296 1.254826 6 6 0 -0.189720 1.771881 1.420324 7 8 0 -4.021036 0.938998 1.277480 8 8 0 0.563719 2.348768 2.163050 9 8 0 -2.953039 2.611920 2.360417 10 8 0 -0.536210 0.450437 1.606316 11 6 0 -3.669164 2.270412 3.578659 12 1 0 -3.535640 1.208354 3.807611 13 1 0 -3.188710 2.916654 4.321700 14 1 0 -4.729148 2.509413 3.450028 15 6 0 0.012190 -0.210566 2.778292 16 1 0 1.097332 -0.297834 2.668623 17 1 0 -0.242829 0.356342 3.679120 18 1 0 -0.484478 -1.186881 2.751747 19 6 0 -2.237427 3.816510 -0.093014 20 1 0 -2.988500 4.560473 -0.214085 21 6 0 -0.898206 3.774783 -0.017095 22 1 0 -0.089460 4.467362 -0.039893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579253 0.000000 3 H 1.113095 2.251768 0.000000 4 H 2.249045 1.112461 2.422701 0.000000 5 C 1.506891 2.654944 2.132649 3.446145 0.000000 6 C 2.657731 1.504822 3.456569 2.140931 3.032288 7 O 2.432175 3.624202 2.583902 4.213277 1.207454 8 O 3.641270 2.453201 4.546814 3.092635 3.921261 9 O 2.374301 3.078393 3.304437 4.099800 1.374343 10 O 3.056180 2.338739 3.595872 2.644600 3.039359 11 C 3.728155 4.444962 4.524882 5.428257 2.406398 12 H 4.055564 4.662647 4.738165 5.529600 2.648867 13 H 4.366159 4.831953 5.294025 5.882514 3.250724 14 H 4.103163 5.107014 4.753106 6.064556 2.748700 15 C 4.423922 3.702593 5.003486 4.006041 4.116900 16 H 5.087190 4.075087 5.648607 4.205556 5.017703 17 H 4.643215 4.050630 5.388692 4.598073 4.113452 18 H 4.809726 4.329405 5.211050 4.519857 4.343243 19 C 1.528284 2.109626 2.230241 2.864914 2.585556 20 H 2.342460 3.172487 2.842831 3.884791 3.100742 21 C 2.111884 1.528453 2.871299 2.230593 3.277115 22 H 3.175455 2.341672 3.895356 2.846848 4.285195 6 7 8 9 10 6 C 0.000000 7 O 3.923401 0.000000 8 O 1.205036 4.877670 0.000000 9 O 3.037330 2.260981 3.532109 0.000000 10 O 1.378718 3.534238 2.263505 3.328925 0.000000 11 C 4.124739 2.681771 4.464010 1.453814 4.125269 12 H 4.148720 2.590313 4.561783 2.098521 3.796935 13 H 4.326942 3.724401 4.366118 1.998758 4.526731 14 H 5.026933 2.772650 5.449455 2.086222 5.021891 15 C 2.411419 4.454307 2.689405 4.115050 1.452996 16 H 2.738334 5.446349 2.746788 4.996716 2.087310 17 H 2.666220 4.514666 2.630351 3.764552 2.095576 18 H 3.257889 4.381787 3.734447 4.547287 1.998874 19 C 3.265548 3.652341 3.884651 2.825325 4.136703 20 H 4.275595 4.050430 4.812554 3.228960 5.120546 21 C 2.565101 4.412445 2.987269 3.350695 3.717228 22 H 3.067231 5.444458 3.125387 4.171839 4.364090 11 12 13 14 15 11 C 0.000000 12 H 1.094630 0.000000 13 H 1.095708 1.817399 0.000000 14 H 1.094182 1.801411 1.816207 0.000000 15 C 4.510899 3.957263 4.733643 5.507250 0.000000 16 H 5.490313 5.003031 5.606759 6.514530 1.094155 17 H 3.926007 3.403680 3.955543 4.981492 1.094490 18 H 4.772723 4.020147 5.159130 5.671632 1.095707 19 C 4.233376 4.868543 4.604822 4.524414 5.433463 20 H 4.482476 5.264039 4.828620 4.545594 6.381323 21 C 4.782341 5.307635 4.980757 5.319607 4.952375 22 H 5.543896 6.107420 5.570775 6.126975 5.462190 16 17 18 19 20 16 H 0.000000 17 H 1.801410 0.000000 18 H 1.816436 1.816577 0.000000 19 C 5.972862 5.493649 6.016595 0.000000 20 H 6.971885 6.353777 6.935299 1.064073 0.000000 21 C 5.270812 5.077131 5.696996 1.342020 2.241750 22 H 5.608175 5.545725 6.318208 2.245037 2.905761 21 22 21 C 0.000000 22 H 1.065015 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 0.962603 1.003133 0.823952 2 6 0 -0.514560 1.449680 0.488352 3 1 0 1.246750 1.235324 1.874822 4 1 0 -1.018844 1.922125 1.360167 5 6 0 1.372363 -0.417474 0.532932 6 6 0 -1.454161 0.453515 -0.135582 7 8 0 1.771200 -1.234815 1.327178 8 8 0 -2.025442 0.501015 -1.195532 9 8 0 1.277610 -0.689640 -0.810856 10 8 0 -1.654341 -0.574185 0.761427 11 6 0 1.651335 -2.030274 -1.231098 12 1 0 1.101870 -2.774249 -0.645602 13 1 0 1.356686 -2.035544 -2.286432 14 1 0 2.730785 -2.157307 -1.105062 15 6 0 -2.555626 -1.636358 0.348306 16 1 0 -3.570846 -1.236615 0.266390 17 1 0 -2.224719 -2.054961 -0.607299 18 1 0 -2.461466 -2.357026 1.168274 19 6 0 1.385711 2.064687 -0.190806 20 1 0 2.369468 2.332676 -0.495202 21 6 0 0.130393 2.441087 -0.479799 22 1 0 -0.350251 3.138599 -1.125334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1008068 0.9196420 0.6634678 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 434.2869913178 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000734 0.001292 -0.002880 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) = -0.205818160334 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9948 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 -0.000120686 0.000081156 0.000219548 2 6 0.000033939 -0.000147517 -0.000221481 3 1 0.000001107 0.000006432 -0.000046990 4 1 -0.000002118 0.000024450 0.000078276 5 6 -0.000038830 -0.000071194 -0.000049852 6 6 0.000013025 0.000175026 0.000042764 7 8 0.000031209 0.000021526 -0.000004872 8 8 -0.000013532 -0.000061939 -0.000031270 9 8 0.000017981 -0.000007980 -0.000084698 10 8 0.000117920 -0.000005482 0.000092040 11 6 -0.000051246 0.000020577 0.000083767 12 1 0.000028082 0.000015208 -0.000005916 13 1 -0.000018661 -0.000033047 -0.000000996 14 1 0.000032397 0.000005682 -0.000016337 15 6 -0.000069597 -0.000048827 -0.000053256 16 1 -0.000004977 -0.000011765 -0.000026364 17 1 -0.000026472 0.000005336 -0.000004414 18 1 0.000025090 0.000005482 0.000035385 19 6 0.000058054 -0.000012281 -0.000038331 20 1 -0.000008485 0.000018172 -0.000010474 21 6 0.000013259 -0.000022287 0.000058426 22 1 -0.000017460 0.000043271 -0.000014956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221481 RMS 0.000063711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152818 RMS 0.000030173 Search for a local minimum. Step number 27 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -3.70D-06 DEPred=-4.53D-07 R= 8.17D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 6.6231D-01 5.1425D-01 Trust test= 8.17D+00 RLast= 1.71D-01 DXMaxT set to 5.14D-01 ITU= 1 1 1 0 0 0 1 1 1 1 1 0 0 1 -1 1 0 0 0 0 ITU= 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00015 0.00113 0.00141 0.00642 0.01157 Eigenvalues --- 0.01261 0.01297 0.01457 0.02173 0.03162 Eigenvalues --- 0.03332 0.03592 0.03817 0.05899 0.06017 Eigenvalues --- 0.06749 0.07546 0.08605 0.10377 0.10411 Eigenvalues --- 0.10770 0.11029 0.11059 0.14195 0.15641 Eigenvalues --- 0.15916 0.15992 0.16010 0.16058 0.16205 Eigenvalues --- 0.16477 0.19140 0.20408 0.23445 0.24180 Eigenvalues --- 0.25191 0.25476 0.25836 0.26227 0.28650 Eigenvalues --- 0.29418 0.30618 0.32676 0.33606 0.36126 Eigenvalues --- 0.37002 0.37179 0.37224 0.37237 0.37246 Eigenvalues --- 0.37262 0.37290 0.39353 0.39648 0.42343 Eigenvalues --- 0.43651 0.52770 0.65983 0.81677 0.87257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.95091052D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45677 -0.56034 -0.79823 1.29056 -0.38876 Iteration 1 RMS(Cart)= 0.00331154 RMS(Int)= 0.00000899 Iteration 2 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98436 0.00008 0.00047 -0.00002 0.00045 2.98481 R2 2.10344 0.00003 0.00022 0.00004 0.00027 2.10371 R3 2.84761 -0.00005 -0.00021 -0.00011 -0.00031 2.84730 R4 2.88804 0.00001 -0.00017 0.00002 -0.00015 2.88789 R5 2.10225 -0.00007 -0.00046 0.00001 -0.00045 2.10180 R6 2.84370 0.00005 0.00012 0.00012 0.00025 2.84395 R7 2.88836 0.00002 -0.00002 0.00007 0.00005 2.88841 R8 2.28176 -0.00004 0.00001 -0.00005 -0.00004 2.28171 R9 2.59713 -0.00002 -0.00011 -0.00002 -0.00012 2.59701 R10 2.27719 -0.00006 -0.00014 0.00004 -0.00009 2.27710 R11 2.60540 0.00005 0.00012 -0.00003 0.00010 2.60550 R12 2.74731 0.00005 0.00027 -0.00004 0.00023 2.74754 R13 2.74576 -0.00005 -0.00014 0.00000 -0.00014 2.74563 R14 2.06855 -0.00001 -0.00004 0.00004 0.00000 2.06855 R15 2.07059 -0.00003 -0.00008 -0.00003 -0.00011 2.07048 R16 2.06770 -0.00003 -0.00018 0.00004 -0.00014 2.06756 R17 2.06765 0.00000 -0.00016 0.00010 -0.00006 2.06760 R18 2.06829 0.00001 0.00002 0.00007 0.00009 2.06837 R19 2.07059 -0.00002 -0.00005 0.00001 -0.00004 2.07055 R20 2.01081 0.00002 0.00010 -0.00001 0.00009 2.01090 R21 2.53605 -0.00002 0.00000 0.00000 -0.00001 2.53604 R22 2.01259 0.00002 0.00008 -0.00002 0.00006 2.01264 A1 1.96104 -0.00002 -0.00065 0.00004 -0.00060 1.96044 A2 2.07131 0.00003 0.00019 -0.00020 -0.00001 2.07130 A3 1.49216 -0.00003 -0.00005 0.00002 -0.00003 1.49213 A4 1.88554 -0.00002 -0.00015 0.00003 -0.00012 1.88542 A5 1.99467 -0.00001 -0.00071 -0.00012 -0.00083 1.99385 A6 2.03904 0.00004 0.00132 0.00022 0.00154 2.04058 A7 1.95794 0.00002 0.00052 0.00007 0.00059 1.95853 A8 2.07711 0.00001 -0.00023 -0.00011 -0.00035 2.07676 A9 1.49405 -0.00001 -0.00012 -0.00001 -0.00013 1.49392 A10 1.89972 -0.00001 0.00017 0.00004 0.00021 1.89993 A11 1.99568 0.00001 0.00054 0.00017 0.00071 1.99639 A12 2.01554 -0.00002 -0.00091 -0.00016 -0.00107 2.01447 A13 2.21547 0.00001 -0.00010 0.00022 0.00012 2.21559 A14 1.93561 -0.00004 -0.00012 -0.00022 -0.00035 1.93527 A15 2.13162 0.00003 0.00023 0.00000 0.00023 2.13185 A16 2.25831 0.00005 0.00047 -0.00006 0.00042 2.25873 A17 1.89056 -0.00002 -0.00030 -0.00005 -0.00035 1.89021 A18 2.13273 -0.00003 -0.00016 0.00009 -0.00007 2.13266 A19 2.03480 0.00001 0.00003 0.00015 0.00017 2.03497 A20 2.03754 0.00015 0.00059 0.00037 0.00096 2.03851 A21 1.92101 -0.00003 0.00006 -0.00006 0.00000 1.92101 A22 1.78618 0.00004 0.00018 0.00024 0.00042 1.78660 A23 1.90431 -0.00003 -0.00048 -0.00018 -0.00066 1.90366 A24 1.95726 -0.00002 -0.00016 -0.00008 -0.00024 1.95702 A25 1.93338 0.00003 0.00020 0.00012 0.00032 1.93370 A26 1.95592 0.00001 0.00016 -0.00005 0.00012 1.95604 A27 1.90684 -0.00003 -0.00052 -0.00025 -0.00077 1.90607 A28 1.91803 -0.00003 0.00019 0.00000 0.00019 1.91821 A29 1.78721 0.00007 0.00020 0.00048 0.00067 1.78789 A30 1.93359 0.00003 0.00018 0.00012 0.00030 1.93389 A31 1.95633 -0.00002 0.00008 -0.00022 -0.00013 1.95620 A32 1.95611 -0.00002 -0.00014 -0.00011 -0.00025 1.95586 A33 2.24061 -0.00001 0.00014 -0.00005 0.00009 2.24070 A34 1.64971 0.00003 0.00011 0.00000 0.00011 1.64982 A35 2.39286 -0.00002 -0.00025 0.00005 -0.00020 2.39266 A36 1.64725 0.00001 0.00006 -0.00001 0.00006 1.64731 A37 2.23739 0.00004 0.00061 -0.00005 0.00055 2.23794 A38 2.39847 -0.00005 -0.00067 0.00006 -0.00061 2.39786 D1 0.00164 -0.00002 -0.00190 -0.00036 -0.00226 -0.00062 D2 -2.24427 -0.00004 -0.00247 -0.00038 -0.00285 -2.24712 D3 2.00051 -0.00001 -0.00131 -0.00017 -0.00148 1.99903 D4 2.22412 -0.00003 -0.00259 -0.00046 -0.00305 2.22108 D5 -0.02178 -0.00005 -0.00316 -0.00049 -0.00364 -0.02543 D6 -2.06019 -0.00002 -0.00199 -0.00027 -0.00227 -2.06246 D7 -1.99567 0.00001 -0.00105 -0.00024 -0.00129 -1.99696 D8 2.04161 -0.00001 -0.00162 -0.00026 -0.00188 2.03973 D9 0.00320 0.00002 -0.00045 -0.00005 -0.00050 0.00269 D10 -2.09628 0.00001 0.00589 0.00133 0.00722 -2.08906 D11 1.07837 0.00001 0.00576 0.00127 0.00703 1.08540 D12 0.16133 0.00000 0.00499 0.00125 0.00623 0.16756 D13 -2.94721 0.00000 0.00486 0.00119 0.00604 -2.94117 D14 2.43888 0.00000 0.00499 0.00129 0.00628 2.44516 D15 -0.66965 0.00000 0.00486 0.00123 0.00609 -0.66357 D16 3.14148 -0.00002 0.00053 -0.00016 0.00037 -3.14133 D17 -0.00364 -0.00002 0.00052 0.00006 0.00057 -0.00307 D18 1.17754 0.00001 0.00134 -0.00020 0.00114 1.17868 D19 -1.96758 0.00001 0.00132 0.00002 0.00134 -1.96624 D20 -1.04781 0.00001 0.00099 -0.00033 0.00065 -1.04716 D21 2.09026 0.00000 0.00097 -0.00012 0.00085 2.09111 D22 -2.08724 0.00001 0.00089 0.00190 0.00279 -2.08445 D23 1.11470 0.00002 0.00065 0.00212 0.00277 1.11747 D24 1.92355 -0.00002 0.00016 0.00186 0.00202 1.92557 D25 -1.15770 -0.00001 -0.00007 0.00208 0.00200 -1.15569 D26 -0.34849 -0.00001 0.00002 0.00172 0.00174 -0.34675 D27 2.85344 0.00000 -0.00021 0.00194 0.00172 2.85517 D28 -0.00364 -0.00002 0.00052 0.00006 0.00057 -0.00307 D29 3.12637 0.00000 0.00081 -0.00009 0.00073 3.12710 D30 1.95784 0.00000 0.00110 0.00015 0.00124 1.95908 D31 -1.19533 0.00002 0.00139 0.00000 0.00140 -1.19393 D32 -2.10053 -0.00002 0.00101 0.00022 0.00123 -2.09930 D33 1.02949 0.00000 0.00131 0.00007 0.00138 1.03087 D34 3.13678 0.00001 -0.00039 0.00067 0.00028 3.13705 D35 0.02639 0.00000 -0.00051 0.00061 0.00010 0.02648 D36 3.12639 0.00001 0.00083 -0.00016 0.00067 3.12706 D37 0.03990 0.00002 0.00059 0.00004 0.00063 0.04054 D38 0.92232 0.00001 -0.00436 -0.00082 -0.00518 0.91713 D39 3.00598 0.00000 -0.00442 -0.00081 -0.00523 3.00075 D40 -1.20258 0.00001 -0.00434 -0.00082 -0.00516 -1.20774 D41 -1.16255 0.00000 -0.00653 -0.00188 -0.00841 -1.17096 D42 0.96235 0.00000 -0.00653 -0.00189 -0.00842 0.95393 D43 3.04388 0.00000 -0.00650 -0.00177 -0.00827 3.03561 D44 0.00376 0.00002 -0.00053 -0.00006 -0.00059 0.00317 D45 -3.12438 0.00000 -0.00089 0.00011 -0.00079 -3.12516 D46 3.14129 0.00002 -0.00055 0.00019 -0.00036 3.14093 D47 0.01315 0.00000 -0.00091 0.00036 -0.00055 0.01260 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.013831 0.001800 NO RMS Displacement 0.003314 0.001200 NO Predicted change in Energy=-1.838976D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.414522 2.307902 0.069274 2 6 0 -0.837999 2.256402 0.151263 3 1 0 -2.807806 1.795025 -0.837137 4 1 0 -0.389508 1.715549 -0.710929 5 6 0 -3.215947 1.838054 1.255520 6 6 0 -0.189030 1.772447 1.419928 7 8 0 -4.015784 0.933836 1.278775 8 8 0 0.563571 2.350042 2.162876 9 8 0 -2.956979 2.613815 2.359951 10 8 0 -0.534066 0.450546 1.605752 11 6 0 -3.672310 2.270978 3.578431 12 1 0 -3.538050 1.208834 3.806541 13 1 0 -3.192101 2.916717 4.321984 14 1 0 -4.732299 2.509656 3.449880 15 6 0 0.013496 -0.210835 2.777816 16 1 0 1.097708 -0.304579 2.664656 17 1 0 -0.235510 0.359738 3.678068 18 1 0 -0.488676 -1.184416 2.755590 19 6 0 -2.236541 3.817181 -0.091393 20 1 0 -2.987104 4.561969 -0.210990 21 6 0 -0.897233 3.774359 -0.017709 22 1 0 -0.088348 4.466770 -0.042090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579493 0.000000 3 H 1.113236 2.251653 0.000000 4 H 2.249507 1.112223 2.422893 0.000000 5 C 1.506725 2.655002 2.132521 3.445387 0.000000 6 C 2.657780 1.504953 3.457288 2.141024 3.032089 7 O 2.432075 3.621985 2.584171 4.209498 1.207431 8 O 3.640602 2.453518 4.546900 3.093493 3.920483 9 O 2.373825 3.081578 3.303641 4.102328 1.374277 10 O 3.057229 2.338595 3.597947 2.643510 3.039791 11 C 3.727945 4.447360 4.524504 5.429908 2.406575 12 H 4.054310 4.663554 4.737153 5.529703 2.647145 13 H 4.365871 4.834534 5.293619 5.884517 3.250736 14 H 4.103814 5.109851 4.753197 6.066529 2.750561 15 C 4.424422 3.702848 5.005108 4.005586 4.116387 16 H 5.088892 4.077098 5.650127 4.205628 5.018383 17 H 4.644011 4.049528 5.391089 4.596220 4.115479 18 H 4.808478 4.329408 5.211826 4.520663 4.338611 19 C 1.528207 2.109701 2.229707 2.865696 2.586572 20 H 2.342481 3.172621 2.842567 3.885814 3.102053 21 C 2.111925 1.528482 2.870455 2.230927 3.278235 22 H 3.175563 2.342027 3.894325 2.847325 4.286702 6 7 8 9 10 6 C 0.000000 7 O 3.920107 0.000000 8 O 1.204988 4.874194 0.000000 9 O 3.041889 2.261048 3.535914 0.000000 10 O 1.378769 3.530275 2.263466 3.334525 0.000000 11 C 4.128064 2.682227 4.466849 1.453935 4.129650 12 H 4.150846 2.587171 4.563692 2.098627 3.800315 13 H 4.330094 3.724432 4.368974 1.999151 4.530459 14 H 5.030455 2.776742 5.452347 2.085798 5.026520 15 C 2.412112 4.448876 2.690507 4.120313 1.452923 16 H 2.742094 5.440785 2.753924 5.005033 2.086666 17 H 2.664039 4.514053 2.625957 3.771564 2.095680 18 H 3.258346 4.371324 3.735094 4.547044 1.999322 19 C 3.264557 3.654688 3.882635 2.824219 4.136781 20 H 4.274406 4.054741 4.809902 3.225826 5.120718 21 C 2.564373 4.413026 2.986232 3.353012 3.716888 22 H 3.067085 5.445278 3.125286 4.175199 4.363955 11 12 13 14 15 11 C 0.000000 12 H 1.094628 0.000000 13 H 1.095651 1.817203 0.000000 14 H 1.094106 1.801548 1.816170 0.000000 15 C 4.515036 3.960709 4.737287 5.511380 0.000000 16 H 5.497413 5.008450 5.614797 6.521156 1.094125 17 H 3.933747 3.412366 3.961591 4.989522 1.094537 18 H 4.769942 4.016320 5.155714 5.668910 1.095687 19 C 4.233176 4.867370 4.604544 4.525377 5.433226 20 H 4.480832 5.261902 4.826669 4.545290 6.380927 21 C 4.784708 5.308552 4.983463 5.322723 4.952390 22 H 5.547473 6.109546 5.575041 6.131103 5.462805 16 17 18 19 20 16 H 0.000000 17 H 1.801608 0.000000 18 H 1.816314 1.816444 0.000000 19 C 5.975109 5.492438 6.014676 0.000000 20 H 6.974118 6.352543 6.932798 1.064123 0.000000 21 C 5.273766 5.075066 5.696276 1.342017 2.241706 22 H 5.612395 5.543370 6.318480 2.244801 2.905232 21 22 21 C 0.000000 22 H 1.065046 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 0.959847 1.004916 0.824156 2 6 0 -0.518770 1.448219 0.489530 3 1 0 1.243727 1.238301 1.874984 4 1 0 -1.024621 1.917699 1.361737 5 6 0 1.372115 -0.415003 0.534183 6 6 0 -1.455280 0.450496 -0.136872 7 8 0 1.766839 -1.232952 1.329822 8 8 0 -2.024744 0.497034 -1.197787 9 8 0 1.284957 -0.685540 -0.810380 10 8 0 -1.654933 -0.577929 0.759500 11 6 0 1.661455 -2.025585 -1.230444 12 1 0 1.112902 -2.770585 -0.645401 13 1 0 1.367726 -2.031788 -2.285971 14 1 0 2.741008 -2.149998 -1.103348 15 6 0 -2.552332 -1.642883 0.345337 16 1 0 -3.569690 -1.247403 0.269925 17 1 0 -2.223527 -2.055408 -0.613684 18 1 0 -2.451394 -2.367217 1.161231 19 6 0 1.379841 2.068084 -0.190089 20 1 0 2.362784 2.338507 -0.495130 21 6 0 0.123548 2.442263 -0.477714 22 1 0 -0.358419 3.139957 -1.122115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003860 0.9193824 0.6633373 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 434.2543076306 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000269 0.000675 -0.001256 Ang= -0.17 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) = -0.205818870820 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 0.9948 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 0.000010075 0.000021896 0.000034131 2 6 -0.000011468 -0.000019750 -0.000041869 3 1 0.000002246 0.000002569 -0.000012767 4 1 -0.000000930 -0.000001638 0.000012780 5 6 -0.000028442 -0.000032706 -0.000022939 6 6 0.000015267 -0.000002714 0.000051254 7 8 0.000003002 0.000002526 0.000012704 8 8 -0.000015276 -0.000020260 -0.000016512 9 8 0.000028376 0.000010495 0.000022194 10 8 0.000008034 -0.000019115 0.000012758 11 6 -0.000012858 -0.000002561 -0.000007887 12 1 0.000007555 0.000001511 0.000004270 13 1 -0.000003136 -0.000005219 -0.000016263 14 1 -0.000002356 0.000002472 0.000004560 15 6 -0.000018762 0.000060835 -0.000023763 16 1 0.000010090 -0.000015323 -0.000002820 17 1 -0.000001689 -0.000005452 0.000001945 18 1 0.000003198 0.000020592 -0.000014526 19 6 0.000025034 0.000002895 -0.000005718 20 1 -0.000003938 -0.000003924 -0.000001329 21 6 -0.000013987 0.000005388 0.000008108 22 1 -0.000000034 -0.000002516 0.000001685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060835 RMS 0.000017415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000061903 RMS 0.000012008 Search for a local minimum. Step number 28 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -7.10D-07 DEPred=-1.84D-07 R= 3.86D+00 Trust test= 3.86D+00 RLast= 2.55D-02 DXMaxT set to 5.14D-01 ITU= 0 1 1 1 0 0 0 1 1 1 1 1 0 0 1 -1 1 0 0 0 ITU= 0 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00014 0.00115 0.00145 0.00617 0.01042 Eigenvalues --- 0.01262 0.01286 0.01458 0.02076 0.03160 Eigenvalues --- 0.03326 0.03597 0.03820 0.04818 0.06027 Eigenvalues --- 0.06671 0.07334 0.08187 0.10380 0.10461 Eigenvalues --- 0.10794 0.11026 0.11053 0.14273 0.15625 Eigenvalues --- 0.15657 0.15956 0.16006 0.16037 0.16064 Eigenvalues --- 0.16501 0.18546 0.20498 0.23179 0.23794 Eigenvalues --- 0.25171 0.25532 0.25836 0.26268 0.28672 Eigenvalues --- 0.29026 0.30094 0.31980 0.32892 0.36217 Eigenvalues --- 0.36851 0.37119 0.37184 0.37236 0.37237 Eigenvalues --- 0.37262 0.37282 0.38701 0.39690 0.40644 Eigenvalues --- 0.43464 0.53105 0.66534 0.80968 0.86359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.72820520D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78143 0.40755 -0.30056 -0.06148 0.17306 Iteration 1 RMS(Cart)= 0.00108233 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98481 -0.00001 0.00008 -0.00006 0.00002 2.98483 R2 2.10371 0.00001 0.00002 0.00002 0.00005 2.10376 R3 2.84730 0.00001 0.00001 -0.00001 -0.00001 2.84729 R4 2.88789 0.00000 -0.00003 0.00001 -0.00001 2.88788 R5 2.10180 -0.00001 -0.00007 0.00000 -0.00007 2.10173 R6 2.84395 0.00000 -0.00003 0.00008 0.00004 2.84399 R7 2.88841 0.00000 -0.00003 0.00004 0.00002 2.88843 R8 2.28171 0.00000 0.00002 -0.00002 -0.00001 2.28171 R9 2.59701 0.00001 0.00001 0.00001 0.00001 2.59702 R10 2.27710 -0.00003 -0.00003 0.00000 -0.00003 2.27706 R11 2.60550 -0.00004 0.00002 -0.00006 -0.00004 2.60545 R12 2.74754 -0.00001 0.00005 -0.00003 0.00002 2.74756 R13 2.74563 -0.00006 -0.00002 -0.00011 -0.00013 2.74549 R14 2.06855 0.00000 -0.00001 0.00001 0.00000 2.06855 R15 2.07048 -0.00002 0.00000 -0.00005 -0.00005 2.07043 R16 2.06756 0.00000 -0.00003 0.00002 -0.00002 2.06754 R17 2.06760 0.00001 -0.00005 0.00006 0.00001 2.06761 R18 2.06837 0.00000 -0.00001 0.00002 0.00001 2.06838 R19 2.07055 -0.00002 -0.00001 -0.00004 -0.00004 2.07050 R20 2.01090 0.00000 0.00002 0.00000 0.00001 2.01091 R21 2.53604 -0.00001 0.00000 0.00001 0.00000 2.53605 R22 2.01264 0.00000 0.00001 -0.00001 0.00001 2.01265 A1 1.96044 0.00000 -0.00010 -0.00001 -0.00011 1.96033 A2 2.07130 0.00000 0.00007 -0.00005 0.00002 2.07132 A3 1.49213 0.00000 -0.00002 0.00002 0.00000 1.49213 A4 1.88542 0.00000 -0.00003 0.00003 0.00000 1.88542 A5 1.99385 0.00000 -0.00007 -0.00008 -0.00016 1.99369 A6 2.04058 0.00001 0.00014 0.00008 0.00023 2.04080 A7 1.95853 0.00000 0.00007 0.00003 0.00009 1.95863 A8 2.07676 0.00000 -0.00001 -0.00002 -0.00002 2.07674 A9 1.49392 0.00000 -0.00001 0.00000 -0.00001 1.49391 A10 1.89993 0.00000 0.00001 0.00000 0.00001 1.89994 A11 1.99639 0.00000 0.00004 0.00010 0.00014 1.99653 A12 2.01447 -0.00001 -0.00010 -0.00010 -0.00020 2.01427 A13 2.21559 0.00002 -0.00007 0.00014 0.00007 2.21566 A14 1.93527 -0.00002 0.00003 -0.00011 -0.00008 1.93519 A15 2.13185 0.00000 0.00004 -0.00003 0.00001 2.13186 A16 2.25873 0.00001 0.00008 -0.00001 0.00007 2.25880 A17 1.89021 -0.00001 -0.00004 0.00000 -0.00004 1.89017 A18 2.13266 0.00000 -0.00004 0.00001 -0.00003 2.13264 A19 2.03497 -0.00002 -0.00001 -0.00003 -0.00004 2.03493 A20 2.03851 -0.00005 0.00000 -0.00005 -0.00005 2.03846 A21 1.92101 0.00000 0.00004 0.00001 0.00006 1.92107 A22 1.78660 -0.00002 -0.00002 -0.00003 -0.00004 1.78656 A23 1.90366 0.00001 -0.00005 -0.00002 -0.00007 1.90359 A24 1.95702 0.00000 -0.00001 -0.00003 -0.00004 1.95698 A25 1.93370 0.00001 0.00000 0.00009 0.00009 1.93378 A26 1.95604 0.00000 0.00003 -0.00003 0.00000 1.95604 A27 1.90607 0.00001 -0.00005 -0.00003 -0.00008 1.90598 A28 1.91821 0.00001 0.00006 0.00011 0.00017 1.91838 A29 1.78789 -0.00003 -0.00008 -0.00003 -0.00011 1.78778 A30 1.93389 0.00001 0.00000 0.00010 0.00010 1.93399 A31 1.95620 0.00000 0.00006 -0.00013 -0.00007 1.95613 A32 1.95586 0.00000 0.00001 -0.00002 -0.00002 1.95584 A33 2.24070 -0.00001 0.00003 -0.00005 -0.00002 2.24068 A34 1.64982 0.00000 0.00002 -0.00001 0.00001 1.64983 A35 2.39266 0.00000 -0.00005 0.00006 0.00001 2.39267 A36 1.64731 0.00000 0.00001 -0.00001 0.00000 1.64730 A37 2.23794 0.00000 0.00009 -0.00004 0.00006 2.23800 A38 2.39786 0.00000 -0.00010 0.00005 -0.00005 2.39781 D1 -0.00062 -0.00001 -0.00019 -0.00024 -0.00043 -0.00104 D2 -2.24712 -0.00001 -0.00027 -0.00024 -0.00051 -2.24763 D3 1.99903 0.00000 -0.00015 -0.00013 -0.00027 1.99876 D4 2.22108 -0.00001 -0.00026 -0.00025 -0.00051 2.22056 D5 -0.02543 -0.00001 -0.00034 -0.00026 -0.00060 -0.02603 D6 -2.06246 0.00000 -0.00022 -0.00014 -0.00036 -2.06282 D7 -1.99696 0.00000 -0.00009 -0.00016 -0.00025 -1.99720 D8 2.03973 0.00000 -0.00017 -0.00016 -0.00033 2.03939 D9 0.00269 0.00000 -0.00005 -0.00004 -0.00009 0.00260 D10 -2.08906 0.00000 0.00064 0.00016 0.00080 -2.08826 D11 1.08540 0.00000 0.00063 0.00011 0.00075 1.08614 D12 0.16756 0.00000 0.00053 0.00013 0.00066 0.16822 D13 -2.94117 0.00000 0.00052 0.00008 0.00061 -2.94056 D14 2.44516 0.00000 0.00053 0.00011 0.00064 2.44580 D15 -0.66357 0.00000 0.00052 0.00006 0.00058 -0.66298 D16 -3.14133 0.00000 0.00013 -0.00012 0.00001 -3.14132 D17 -0.00307 0.00000 0.00006 0.00005 0.00011 -0.00296 D18 1.17868 0.00000 0.00026 -0.00011 0.00015 1.17883 D19 -1.96624 0.00000 0.00018 0.00006 0.00024 -1.96600 D20 -1.04716 0.00000 0.00023 -0.00015 0.00008 -1.04707 D21 2.09111 -0.00001 0.00016 0.00002 0.00018 2.09129 D22 -2.08445 0.00000 -0.00019 -0.00022 -0.00041 -2.08486 D23 1.11747 0.00000 -0.00029 -0.00010 -0.00039 1.11707 D24 1.92557 0.00000 -0.00029 -0.00024 -0.00053 1.92504 D25 -1.15569 0.00000 -0.00039 -0.00012 -0.00052 -1.15621 D26 -0.34675 0.00000 -0.00027 -0.00029 -0.00056 -0.34731 D27 2.85517 0.00000 -0.00037 -0.00018 -0.00055 2.85462 D28 -0.00307 0.00000 0.00006 0.00005 0.00011 -0.00296 D29 3.12710 0.00000 0.00014 -0.00006 0.00008 3.12718 D30 1.95908 0.00000 0.00013 0.00009 0.00022 1.95930 D31 -1.19393 0.00000 0.00021 -0.00002 0.00019 -1.19374 D32 -2.09930 0.00000 0.00009 0.00009 0.00018 -2.09912 D33 1.03087 0.00000 0.00017 -0.00003 0.00015 1.03102 D34 3.13705 0.00000 -0.00022 0.00004 -0.00018 3.13687 D35 0.02648 0.00000 -0.00023 -0.00001 -0.00024 0.02625 D36 3.12706 0.00000 0.00013 -0.00007 0.00006 3.12713 D37 0.04054 0.00000 0.00003 0.00004 0.00007 0.04061 D38 0.91713 0.00001 -0.00081 -0.00025 -0.00107 0.91607 D39 3.00075 0.00000 -0.00081 -0.00030 -0.00111 2.99964 D40 -1.20774 0.00000 -0.00081 -0.00036 -0.00117 -1.20891 D41 -1.17096 -0.00002 -0.00103 -0.00135 -0.00238 -1.17334 D42 0.95393 0.00001 -0.00103 -0.00118 -0.00221 0.95172 D43 3.03561 0.00000 -0.00104 -0.00117 -0.00221 3.03340 D44 0.00317 0.00000 -0.00006 -0.00005 -0.00011 0.00306 D45 -3.12516 0.00000 -0.00016 0.00008 -0.00008 -3.12524 D46 3.14093 0.00000 -0.00015 0.00015 0.00000 3.14093 D47 0.01260 0.00000 -0.00025 0.00028 0.00003 0.01263 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004558 0.001800 NO RMS Displacement 0.001082 0.001200 YES Predicted change in Energy=-4.334676D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.414452 2.308008 0.069341 2 6 0 -0.837908 2.256426 0.151043 3 1 0 -2.807800 1.795440 -0.837246 4 1 0 -0.389524 1.715535 -0.711135 5 6 0 -3.215716 1.837649 1.255489 6 6 0 -0.188753 1.772603 1.419691 7 8 0 -4.015030 0.932973 1.278720 8 8 0 0.564297 2.350053 2.162268 9 8 0 -2.957195 2.613549 2.359936 10 8 0 -0.534286 0.450921 1.605981 11 6 0 -3.672591 2.270437 3.578311 12 1 0 -3.538879 1.208112 3.805910 13 1 0 -3.191942 2.915519 4.322113 14 1 0 -4.732431 2.509830 3.449948 15 6 0 0.013266 -0.210246 2.778084 16 1 0 1.097110 -0.306592 2.663533 17 1 0 -0.233302 0.361796 3.678081 18 1 0 -0.491088 -1.182708 2.757520 19 6 0 -2.236443 3.817304 -0.091070 20 1 0 -2.987017 4.562136 -0.210384 21 6 0 -0.897115 3.774411 -0.017773 22 1 0 -0.088240 4.466833 -0.042305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579503 0.000000 3 H 1.113261 2.251600 0.000000 4 H 2.249556 1.112188 2.422880 0.000000 5 C 1.506721 2.655023 2.132538 3.445269 0.000000 6 C 2.657789 1.504976 3.457412 2.141024 3.032111 7 O 2.432112 3.621780 2.584292 4.209064 1.207428 8 O 3.640750 2.453562 4.547057 3.093353 3.920881 9 O 2.373763 3.081903 3.303574 4.102541 1.374285 10 O 3.056969 2.338563 3.598049 2.643715 3.039066 11 C 3.727894 4.447672 4.524448 5.430081 2.406562 12 H 4.054140 4.663932 4.736912 5.529883 2.646771 13 H 4.365734 4.834636 5.293499 5.884479 3.250623 14 H 4.103932 5.110215 4.753377 6.066824 2.750982 15 C 4.424106 3.702744 5.005178 4.005686 4.115640 16 H 5.088913 4.077494 5.649984 4.205647 5.018049 17 H 4.644154 4.049094 5.391805 4.595893 4.116052 18 H 4.807363 4.329163 5.211418 4.521250 4.336156 19 C 1.528199 2.109706 2.229611 2.865837 2.586742 20 H 2.342470 3.172632 2.842478 3.885981 3.102244 21 C 2.111927 1.528490 2.870293 2.231002 3.278438 22 H 3.175571 2.342068 3.894134 2.847410 4.286955 6 7 8 9 10 6 C 0.000000 7 O 3.919853 0.000000 8 O 1.204970 4.874322 0.000000 9 O 3.042289 2.261058 3.536865 0.000000 10 O 1.378746 3.529172 2.263414 3.334052 0.000000 11 C 4.128511 2.682200 4.467968 1.453944 4.129126 12 H 4.151631 2.586332 4.565265 2.098678 3.800080 13 H 4.330064 3.724273 4.369670 1.999107 4.529322 14 H 5.030950 2.777656 5.453346 2.085748 5.026305 15 C 2.411998 4.447720 2.690353 4.119746 1.452853 16 H 2.742925 5.439504 2.755526 5.005675 2.086551 17 H 2.663210 4.514936 2.624313 3.771935 2.095742 18 H 3.258076 4.368195 3.734778 4.544374 1.999163 19 C 3.264389 3.655005 3.882589 2.824171 4.136406 20 H 4.274215 4.055252 4.809846 3.225589 5.120269 21 C 2.564237 4.413169 2.986151 3.353361 3.716693 22 H 3.066987 5.445453 3.125172 4.175683 4.363869 11 12 13 14 15 11 C 0.000000 12 H 1.094630 0.000000 13 H 1.095626 1.817160 0.000000 14 H 1.094096 1.801595 1.816140 0.000000 15 C 4.514387 3.960543 4.735799 5.511067 0.000000 16 H 5.497994 5.009166 5.615056 6.521827 1.094130 17 H 3.934663 3.414591 3.961039 4.990817 1.094542 18 H 4.766537 4.013001 5.151508 5.665976 1.095664 19 C 4.233163 4.867307 4.604604 4.525290 5.432715 20 H 4.480637 5.261620 4.826684 4.544938 6.380303 21 C 4.785083 5.308988 4.983828 5.322960 4.952081 22 H 5.548025 6.110232 5.575633 6.131411 5.462597 16 17 18 19 20 16 H 0.000000 17 H 1.801678 0.000000 18 H 1.816256 1.816420 0.000000 19 C 5.975528 5.491776 6.013390 0.000000 20 H 6.974525 6.351847 6.931187 1.064129 0.000000 21 C 5.274554 5.074044 5.695625 1.342017 2.241718 22 H 5.613573 5.541989 6.318119 2.244781 2.905209 21 22 21 C 0.000000 22 H 1.065049 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 0.959241 1.005594 0.823954 2 6 0 -0.519794 1.447923 0.489846 3 1 0 1.243288 1.239373 1.874675 4 1 0 -1.025808 1.916828 1.362222 5 6 0 1.372275 -0.414135 0.534156 6 6 0 -1.455718 0.449677 -0.136654 7 8 0 1.767124 -1.231935 1.329881 8 8 0 -2.025799 0.496222 -1.197217 9 8 0 1.285595 -0.684665 -0.810448 10 8 0 -1.653934 -0.579395 0.759261 11 6 0 1.663071 -2.024467 -1.230443 12 1 0 1.115703 -2.769888 -0.644824 13 1 0 1.368510 -2.031202 -2.285708 14 1 0 2.742850 -2.147699 -1.104191 15 6 0 -2.550459 -1.644924 0.344930 16 1 0 -3.568602 -1.250877 0.272586 17 1 0 -2.223129 -2.055201 -0.615565 18 1 0 -2.446604 -2.370577 1.159253 19 6 0 1.378181 2.069047 -0.190417 20 1 0 2.360853 2.340106 -0.495792 21 6 0 0.121550 2.442503 -0.477507 22 1 0 -0.361038 3.140001 -1.121661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003461 0.9195244 0.6633444 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 434.2587502645 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 -0.000036 -0.000375 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) = -0.205818915366 A.U. after 9 cycles NFock= 8 Conv=0.69D-08 -V/T= 0.9948 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 0.000012813 0.000005282 0.000011545 2 6 -0.000007555 0.000005818 -0.000011483 3 1 -0.000000148 0.000001109 -0.000004156 4 1 0.000000592 -0.000003500 0.000002973 5 6 -0.000013466 -0.000018085 -0.000024010 6 6 -0.000001993 -0.000013028 0.000013007 7 8 0.000001661 0.000004929 0.000008460 8 8 -0.000000933 0.000006108 -0.000001786 9 8 0.000015000 0.000004483 0.000021597 10 8 -0.000003594 -0.000006619 -0.000009468 11 6 -0.000001174 -0.000000248 -0.000012474 12 1 0.000002921 -0.000000413 0.000002439 13 1 -0.000001133 0.000002885 -0.000002512 14 1 -0.000004718 -0.000000818 0.000003669 15 6 -0.000008645 0.000028278 -0.000001470 16 1 0.000007293 -0.000008143 0.000000898 17 1 0.000004216 -0.000003471 0.000003251 18 1 -0.000000623 -0.000002167 -0.000003141 19 6 0.000019645 0.000002481 -0.000003418 20 1 -0.000001058 -0.000004942 0.000001739 21 6 -0.000020744 0.000007452 0.000002191 22 1 0.000001642 -0.000007391 0.000002150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028278 RMS 0.000008940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017060 RMS 0.000004885 Search for a local minimum. Step number 29 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -4.45D-08 DEPred=-4.33D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.06D-03 DXMaxT set to 5.14D-01 ITU= 0 0 1 1 1 0 0 0 1 1 1 1 1 0 0 1 -1 1 0 0 ITU= 0 0 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00013 0.00119 0.00157 0.00589 0.00895 Eigenvalues --- 0.01224 0.01266 0.01476 0.02095 0.03165 Eigenvalues --- 0.03326 0.03599 0.03817 0.04635 0.06007 Eigenvalues --- 0.06606 0.07327 0.08179 0.10359 0.10401 Eigenvalues --- 0.10801 0.11006 0.11052 0.14159 0.15632 Eigenvalues --- 0.15677 0.15945 0.16012 0.16031 0.16059 Eigenvalues --- 0.16763 0.18608 0.20515 0.22766 0.23809 Eigenvalues --- 0.25198 0.25579 0.25831 0.26479 0.28663 Eigenvalues --- 0.28961 0.30185 0.31936 0.32859 0.36226 Eigenvalues --- 0.37042 0.37074 0.37203 0.37235 0.37249 Eigenvalues --- 0.37263 0.37567 0.38563 0.39672 0.41818 Eigenvalues --- 0.43720 0.55092 0.66299 0.81991 0.86038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.34184680D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.39768 -0.41902 0.00315 0.01710 0.00110 Iteration 1 RMS(Cart)= 0.00032023 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98483 -0.00002 -0.00002 -0.00001 -0.00003 2.98480 R2 2.10376 0.00000 0.00001 0.00001 0.00002 2.10378 R3 2.84729 0.00000 0.00001 -0.00001 -0.00001 2.84728 R4 2.88788 0.00000 0.00000 0.00000 0.00001 2.88788 R5 2.10173 0.00000 -0.00001 -0.00001 -0.00002 2.10171 R6 2.84399 0.00000 0.00001 0.00000 0.00001 2.84401 R7 2.88843 0.00000 0.00001 0.00000 0.00001 2.88844 R8 2.28171 0.00000 0.00000 -0.00001 -0.00001 2.28169 R9 2.59702 0.00002 0.00001 0.00005 0.00006 2.59708 R10 2.27706 0.00000 -0.00001 0.00000 -0.00001 2.27706 R11 2.60545 -0.00001 -0.00002 0.00001 -0.00001 2.60545 R12 2.74756 -0.00001 0.00000 0.00000 -0.00001 2.74755 R13 2.74549 -0.00001 -0.00005 0.00002 -0.00003 2.74546 R14 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R15 2.07043 0.00000 -0.00002 0.00001 -0.00001 2.07042 R16 2.06754 0.00000 0.00000 0.00000 0.00001 2.06755 R17 2.06761 0.00001 0.00002 0.00001 0.00003 2.06764 R18 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R19 2.07050 0.00000 -0.00002 0.00002 0.00000 2.07051 R20 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 R21 2.53605 -0.00002 0.00000 -0.00003 -0.00003 2.53602 R22 2.01265 0.00000 0.00000 -0.00001 -0.00001 2.01265 A1 1.96033 0.00000 -0.00002 0.00001 -0.00001 1.96032 A2 2.07132 0.00000 0.00001 -0.00001 0.00000 2.07132 A3 1.49213 0.00000 0.00000 0.00000 0.00000 1.49213 A4 1.88542 0.00000 0.00001 0.00001 0.00002 1.88544 A5 1.99369 0.00000 -0.00004 -0.00003 -0.00007 1.99362 A6 2.04080 0.00000 0.00003 0.00002 0.00005 2.04085 A7 1.95863 0.00000 0.00002 0.00004 0.00006 1.95868 A8 2.07674 0.00000 0.00001 -0.00001 0.00000 2.07674 A9 1.49391 0.00000 0.00000 0.00000 0.00000 1.49391 A10 1.89994 0.00000 -0.00001 -0.00001 -0.00002 1.89992 A11 1.99653 0.00000 0.00003 0.00004 0.00007 1.99660 A12 2.01427 0.00000 -0.00005 -0.00005 -0.00009 2.01418 A13 2.21566 0.00002 0.00003 0.00006 0.00009 2.21575 A14 1.93519 -0.00001 -0.00002 -0.00004 -0.00007 1.93512 A15 2.13186 0.00000 -0.00001 -0.00001 -0.00002 2.13184 A16 2.25880 -0.00001 0.00001 -0.00003 -0.00002 2.25877 A17 1.89017 0.00000 0.00000 0.00001 0.00001 1.89018 A18 2.13264 0.00001 -0.00001 0.00003 0.00002 2.13266 A19 2.03493 0.00000 -0.00003 0.00000 -0.00003 2.03490 A20 2.03846 -0.00002 -0.00005 0.00000 -0.00005 2.03841 A21 1.92107 0.00000 -0.00004 0.00001 -0.00003 1.92104 A22 1.78656 -0.00001 -0.00003 -0.00001 -0.00004 1.78652 A23 1.90359 0.00001 0.00006 0.00002 0.00008 1.90367 A24 1.95698 0.00000 -0.00001 -0.00001 -0.00002 1.95697 A25 1.93378 0.00000 0.00002 0.00000 0.00003 1.93381 A26 1.95604 0.00000 0.00000 -0.00002 -0.00002 1.95602 A27 1.90598 0.00001 0.00008 0.00000 0.00007 1.90606 A28 1.91838 0.00001 -0.00003 0.00009 0.00006 1.91844 A29 1.78778 -0.00001 -0.00006 0.00000 -0.00005 1.78772 A30 1.93399 0.00000 0.00003 -0.00002 0.00001 1.93400 A31 1.95613 -0.00001 -0.00003 -0.00006 -0.00009 1.95604 A32 1.95584 0.00000 0.00000 -0.00001 -0.00001 1.95583 A33 2.24068 0.00000 -0.00001 -0.00003 -0.00004 2.24064 A34 1.64983 0.00000 0.00000 0.00000 0.00000 1.64983 A35 2.39267 0.00000 0.00002 0.00003 0.00004 2.39271 A36 1.64730 0.00000 0.00000 0.00000 0.00000 1.64730 A37 2.23800 -0.00001 0.00000 -0.00004 -0.00004 2.23795 A38 2.39781 0.00001 0.00000 0.00004 0.00004 2.39785 D1 -0.00104 0.00000 -0.00009 -0.00008 -0.00017 -0.00121 D2 -2.24763 0.00000 -0.00011 -0.00009 -0.00020 -2.24783 D3 1.99876 0.00000 -0.00006 -0.00003 -0.00009 1.99868 D4 2.22056 0.00000 -0.00009 -0.00006 -0.00015 2.22041 D5 -0.02603 0.00000 -0.00011 -0.00007 -0.00018 -0.02621 D6 -2.06282 0.00000 -0.00006 -0.00001 -0.00007 -2.06289 D7 -1.99720 0.00000 -0.00005 -0.00004 -0.00009 -1.99730 D8 2.03939 0.00000 -0.00007 -0.00005 -0.00012 2.03927 D9 0.00260 0.00000 -0.00002 0.00001 -0.00001 0.00259 D10 -2.08826 0.00000 -0.00007 0.00003 -0.00004 -2.08830 D11 1.08614 0.00000 -0.00007 0.00005 -0.00002 1.08612 D12 0.16822 0.00000 -0.00009 0.00005 -0.00004 0.16818 D13 -2.94056 0.00000 -0.00008 0.00006 -0.00002 -2.94058 D14 2.44580 0.00000 -0.00010 0.00003 -0.00008 2.44572 D15 -0.66298 0.00000 -0.00010 0.00004 -0.00006 -0.66304 D16 -3.14132 0.00000 -0.00003 0.00006 0.00003 -3.14129 D17 -0.00296 0.00000 0.00002 -0.00001 0.00001 -0.00295 D18 1.17883 0.00000 0.00000 0.00005 0.00005 1.17888 D19 -1.96600 0.00000 0.00004 -0.00001 0.00003 -1.96596 D20 -1.04707 0.00000 -0.00001 0.00005 0.00005 -1.04703 D21 2.09129 0.00000 0.00004 -0.00001 0.00003 2.09132 D22 -2.08486 0.00000 -0.00031 0.00014 -0.00016 -2.08502 D23 1.11707 0.00000 -0.00026 0.00011 -0.00015 1.11693 D24 1.92504 0.00000 -0.00033 0.00011 -0.00022 1.92482 D25 -1.15621 0.00000 -0.00028 0.00007 -0.00021 -1.15642 D26 -0.34731 0.00000 -0.00033 0.00010 -0.00023 -0.34754 D27 2.85462 0.00000 -0.00028 0.00007 -0.00021 2.85441 D28 -0.00296 0.00000 0.00002 -0.00001 0.00001 -0.00295 D29 3.12718 0.00000 0.00000 -0.00001 -0.00001 3.12717 D30 1.95930 0.00000 0.00004 0.00004 0.00008 1.95939 D31 -1.19374 0.00000 0.00002 0.00004 0.00006 -1.19369 D32 -2.09912 0.00000 0.00002 0.00002 0.00004 -2.09909 D33 1.03102 0.00000 0.00000 0.00001 0.00001 1.03103 D34 3.13687 0.00000 -0.00003 0.00001 -0.00003 3.13685 D35 0.02625 0.00000 -0.00003 0.00002 -0.00001 0.02624 D36 3.12713 0.00000 0.00007 -0.00003 0.00004 3.12716 D37 0.04061 0.00000 0.00011 -0.00006 0.00005 0.04066 D38 0.91607 0.00001 0.00078 0.00013 0.00091 0.91697 D39 2.99964 0.00000 0.00073 0.00012 0.00085 3.00049 D40 -1.20891 0.00000 0.00074 0.00010 0.00084 -1.20806 D41 -1.17334 -0.00001 0.00074 -0.00073 0.00001 -1.17333 D42 0.95172 0.00000 0.00082 -0.00070 0.00012 0.95184 D43 3.03340 0.00000 0.00077 -0.00066 0.00011 3.03351 D44 0.00306 0.00000 -0.00002 0.00001 -0.00001 0.00305 D45 -3.12524 0.00000 0.00001 0.00001 0.00002 -3.12523 D46 3.14093 0.00000 0.00003 -0.00007 -0.00003 3.14090 D47 0.01263 0.00000 0.00006 -0.00006 0.00000 0.01263 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001745 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-1.166184D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5795 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1133 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5067 -DE/DX = 0.0 ! ! R4 R(1,19) 1.5282 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1122 -DE/DX = 0.0 ! ! R6 R(2,6) 1.505 -DE/DX = 0.0 ! ! R7 R(2,21) 1.5285 -DE/DX = 0.0 ! ! R8 R(5,7) 1.2074 -DE/DX = 0.0 ! ! R9 R(5,9) 1.3743 -DE/DX = 0.0 ! ! R10 R(6,8) 1.205 -DE/DX = 0.0 ! ! R11 R(6,10) 1.3787 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4539 -DE/DX = 0.0 ! ! R13 R(10,15) 1.4529 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0946 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0956 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0941 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0941 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0945 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0957 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0641 -DE/DX = 0.0 ! ! R21 R(19,21) 1.342 -DE/DX = 0.0 ! ! R22 R(21,22) 1.065 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.3185 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6776 -DE/DX = 0.0 ! ! A3 A(2,1,19) 85.4929 -DE/DX = 0.0 ! ! A4 A(3,1,5) 108.0267 -DE/DX = 0.0 ! ! A5 A(3,1,19) 114.2301 -DE/DX = 0.0 ! ! A6 A(5,1,19) 116.9294 -DE/DX = 0.0 ! ! A7 A(1,2,4) 112.2211 -DE/DX = 0.0 ! ! A8 A(1,2,6) 118.9885 -DE/DX = 0.0 ! ! A9 A(1,2,21) 85.5948 -DE/DX = 0.0 ! ! A10 A(4,2,6) 108.8586 -DE/DX = 0.0 ! ! A11 A(4,2,21) 114.3925 -DE/DX = 0.0 ! ! A12 A(6,2,21) 115.4094 -DE/DX = 0.0 ! ! A13 A(1,5,7) 126.9481 -DE/DX = 0.0 ! ! A14 A(1,5,9) 110.878 -DE/DX = 0.0 ! ! A15 A(7,5,9) 122.1467 -DE/DX = 0.0 ! ! A16 A(2,6,8) 129.4195 -DE/DX = 0.0 ! ! A17 A(2,6,10) 108.2989 -DE/DX = 0.0 ! ! A18 A(8,6,10) 122.1911 -DE/DX = 0.0 ! ! A19 A(5,9,11) 116.593 -DE/DX = 0.0 ! ! A20 A(6,10,15) 116.7951 -DE/DX = 0.0 ! ! A21 A(9,11,12) 110.0692 -DE/DX = 0.0 ! ! A22 A(9,11,13) 102.3621 -DE/DX = 0.0 ! ! A23 A(9,11,14) 109.0676 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.1269 -DE/DX = 0.0 ! ! A25 A(12,11,14) 110.7976 -DE/DX = 0.0 ! ! A26 A(13,11,14) 112.0728 -DE/DX = 0.0 ! ! A27 A(10,15,16) 109.2048 -DE/DX = 0.0 ! ! A28 A(10,15,17) 109.915 -DE/DX = 0.0 ! ! A29 A(10,15,18) 102.4322 -DE/DX = 0.0 ! ! A30 A(16,15,17) 110.8095 -DE/DX = 0.0 ! ! A31 A(16,15,18) 112.0781 -DE/DX = 0.0 ! ! A32 A(17,15,18) 112.0615 -DE/DX = 0.0 ! ! A33 A(1,19,20) 128.3816 -DE/DX = 0.0 ! ! A34 A(1,19,21) 94.5282 -DE/DX = 0.0 ! ! A35 A(20,19,21) 137.0899 -DE/DX = 0.0 ! ! A36 A(2,21,19) 94.3836 -DE/DX = 0.0 ! ! A37 A(2,21,22) 128.2277 -DE/DX = 0.0 ! ! A38 A(19,21,22) 137.3844 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0597 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -128.7799 -DE/DX = 0.0 ! ! D3 D(3,1,2,21) 114.5206 -DE/DX = 0.0 ! ! D4 D(5,1,2,4) 127.2289 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) -1.4913 -DE/DX = 0.0 ! ! D6 D(5,1,2,21) -118.1908 -DE/DX = 0.0 ! ! D7 D(19,1,2,4) -114.4314 -DE/DX = 0.0 ! ! D8 D(19,1,2,6) 116.8485 -DE/DX = 0.0 ! ! D9 D(19,1,2,21) 0.149 -DE/DX = 0.0 ! ! D10 D(2,1,5,7) -119.6484 -DE/DX = 0.0 ! ! D11 D(2,1,5,9) 62.2314 -DE/DX = 0.0 ! ! D12 D(3,1,5,7) 9.6383 -DE/DX = 0.0 ! ! D13 D(3,1,5,9) -168.4818 -DE/DX = 0.0 ! ! D14 D(19,1,5,7) 140.134 -DE/DX = 0.0 ! ! D15 D(19,1,5,9) -37.9862 -DE/DX = 0.0 ! ! D16 D(2,1,19,20) -179.9846 -DE/DX = 0.0 ! ! D17 D(2,1,19,21) -0.1697 -DE/DX = 0.0 ! ! D18 D(3,1,19,20) 67.5418 -DE/DX = 0.0 ! ! D19 D(3,1,19,21) -112.6433 -DE/DX = 0.0 ! ! D20 D(5,1,19,20) -59.993 -DE/DX = 0.0 ! ! D21 D(5,1,19,21) 119.8219 -DE/DX = 0.0 ! ! D22 D(1,2,6,8) -119.4535 -DE/DX = 0.0 ! ! D23 D(1,2,6,10) 64.0036 -DE/DX = 0.0 ! ! D24 D(4,2,6,8) 110.2968 -DE/DX = 0.0 ! ! D25 D(4,2,6,10) -66.246 -DE/DX = 0.0 ! ! D26 D(21,2,6,8) -19.8995 -DE/DX = 0.0 ! ! D27 D(21,2,6,10) 163.5577 -DE/DX = 0.0 ! ! D28 D(1,2,21,19) -0.1696 -DE/DX = 0.0 ! ! D29 D(1,2,21,22) 179.1741 -DE/DX = 0.0 ! ! D30 D(4,2,21,19) 112.2598 -DE/DX = 0.0 ! ! D31 D(4,2,21,22) -68.3964 -DE/DX = 0.0 ! ! D32 D(6,2,21,19) -120.2709 -DE/DX = 0.0 ! ! D33 D(6,2,21,22) 59.0729 -DE/DX = 0.0 ! ! D34 D(1,5,9,11) 179.7295 -DE/DX = 0.0 ! ! D35 D(7,5,9,11) 1.5038 -DE/DX = 0.0 ! ! D36 D(2,6,10,15) 179.1712 -DE/DX = 0.0 ! ! D37 D(8,6,10,15) 2.3268 -DE/DX = 0.0 ! ! D38 D(5,9,11,12) 52.4868 -DE/DX = 0.0 ! ! D39 D(5,9,11,13) 171.8667 -DE/DX = 0.0 ! ! D40 D(5,9,11,14) -69.2653 -DE/DX = 0.0 ! ! D41 D(6,10,15,16) -67.2277 -DE/DX = 0.0 ! ! D42 D(6,10,15,17) 54.5296 -DE/DX = 0.0 ! ! D43 D(6,10,15,18) 173.8013 -DE/DX = 0.0 ! ! D44 D(1,19,21,2) 0.1753 -DE/DX = 0.0 ! ! D45 D(1,19,21,22) -179.0633 -DE/DX = 0.0 ! ! D46 D(20,19,21,2) 179.9622 -DE/DX = 0.0 ! ! D47 D(20,19,21,22) 0.7236 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.414452 2.308008 0.069341 2 6 0 -0.837908 2.256426 0.151043 3 1 0 -2.807800 1.795440 -0.837246 4 1 0 -0.389524 1.715535 -0.711135 5 6 0 -3.215716 1.837649 1.255489 6 6 0 -0.188753 1.772603 1.419691 7 8 0 -4.015030 0.932973 1.278720 8 8 0 0.564297 2.350053 2.162268 9 8 0 -2.957195 2.613549 2.359936 10 8 0 -0.534286 0.450921 1.605981 11 6 0 -3.672591 2.270437 3.578311 12 1 0 -3.538879 1.208112 3.805910 13 1 0 -3.191942 2.915519 4.322113 14 1 0 -4.732431 2.509830 3.449948 15 6 0 0.013266 -0.210246 2.778084 16 1 0 1.097110 -0.306592 2.663533 17 1 0 -0.233302 0.361796 3.678081 18 1 0 -0.491088 -1.182708 2.757520 19 6 0 -2.236443 3.817304 -0.091070 20 1 0 -2.987017 4.562136 -0.210384 21 6 0 -0.897115 3.774411 -0.017773 22 1 0 -0.088240 4.466833 -0.042305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579503 0.000000 3 H 1.113261 2.251600 0.000000 4 H 2.249556 1.112188 2.422880 0.000000 5 C 1.506721 2.655023 2.132538 3.445269 0.000000 6 C 2.657789 1.504976 3.457412 2.141024 3.032111 7 O 2.432112 3.621780 2.584292 4.209064 1.207428 8 O 3.640750 2.453562 4.547057 3.093353 3.920881 9 O 2.373763 3.081903 3.303574 4.102541 1.374285 10 O 3.056969 2.338563 3.598049 2.643715 3.039066 11 C 3.727894 4.447672 4.524448 5.430081 2.406562 12 H 4.054140 4.663932 4.736912 5.529883 2.646771 13 H 4.365734 4.834636 5.293499 5.884479 3.250623 14 H 4.103932 5.110215 4.753377 6.066824 2.750982 15 C 4.424106 3.702744 5.005178 4.005686 4.115640 16 H 5.088913 4.077494 5.649984 4.205647 5.018049 17 H 4.644154 4.049094 5.391805 4.595893 4.116052 18 H 4.807363 4.329163 5.211418 4.521250 4.336156 19 C 1.528199 2.109706 2.229611 2.865837 2.586742 20 H 2.342470 3.172632 2.842478 3.885981 3.102244 21 C 2.111927 1.528490 2.870293 2.231002 3.278438 22 H 3.175571 2.342068 3.894134 2.847410 4.286955 6 7 8 9 10 6 C 0.000000 7 O 3.919853 0.000000 8 O 1.204970 4.874322 0.000000 9 O 3.042289 2.261058 3.536865 0.000000 10 O 1.378746 3.529172 2.263414 3.334052 0.000000 11 C 4.128511 2.682200 4.467968 1.453944 4.129126 12 H 4.151631 2.586332 4.565265 2.098678 3.800080 13 H 4.330064 3.724273 4.369670 1.999107 4.529322 14 H 5.030950 2.777656 5.453346 2.085748 5.026305 15 C 2.411998 4.447720 2.690353 4.119746 1.452853 16 H 2.742925 5.439504 2.755526 5.005675 2.086551 17 H 2.663210 4.514936 2.624313 3.771935 2.095742 18 H 3.258076 4.368195 3.734778 4.544374 1.999163 19 C 3.264389 3.655005 3.882589 2.824171 4.136406 20 H 4.274215 4.055252 4.809846 3.225589 5.120269 21 C 2.564237 4.413169 2.986151 3.353361 3.716693 22 H 3.066987 5.445453 3.125172 4.175683 4.363869 11 12 13 14 15 11 C 0.000000 12 H 1.094630 0.000000 13 H 1.095626 1.817160 0.000000 14 H 1.094096 1.801595 1.816140 0.000000 15 C 4.514387 3.960543 4.735799 5.511067 0.000000 16 H 5.497994 5.009166 5.615056 6.521827 1.094130 17 H 3.934663 3.414591 3.961039 4.990817 1.094542 18 H 4.766537 4.013001 5.151508 5.665976 1.095664 19 C 4.233163 4.867307 4.604604 4.525290 5.432715 20 H 4.480637 5.261620 4.826684 4.544938 6.380303 21 C 4.785083 5.308988 4.983828 5.322960 4.952081 22 H 5.548025 6.110232 5.575633 6.131411 5.462597 16 17 18 19 20 16 H 0.000000 17 H 1.801678 0.000000 18 H 1.816256 1.816420 0.000000 19 C 5.975528 5.491776 6.013390 0.000000 20 H 6.974525 6.351847 6.931187 1.064129 0.000000 21 C 5.274554 5.074044 5.695625 1.342017 2.241718 22 H 5.613573 5.541989 6.318119 2.244781 2.905209 21 22 21 C 0.000000 22 H 1.065049 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 0.959241 1.005594 0.823954 2 6 0 -0.519794 1.447923 0.489846 3 1 0 1.243288 1.239373 1.874675 4 1 0 -1.025808 1.916828 1.362222 5 6 0 1.372275 -0.414135 0.534156 6 6 0 -1.455718 0.449677 -0.136654 7 8 0 1.767124 -1.231935 1.329881 8 8 0 -2.025799 0.496222 -1.197217 9 8 0 1.285595 -0.684665 -0.810448 10 8 0 -1.653934 -0.579395 0.759261 11 6 0 1.663071 -2.024467 -1.230443 12 1 0 1.115703 -2.769888 -0.644824 13 1 0 1.368510 -2.031202 -2.285708 14 1 0 2.742850 -2.147699 -1.104191 15 6 0 -2.550459 -1.644924 0.344930 16 1 0 -3.568602 -1.250877 0.272586 17 1 0 -2.223129 -2.055201 -0.615565 18 1 0 -2.446604 -2.370577 1.159253 19 6 0 1.378181 2.069047 -0.190417 20 1 0 2.360853 2.340106 -0.495792 21 6 0 0.121550 2.442503 -0.477507 22 1 0 -0.361038 3.140001 -1.121661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003461 0.9195244 0.6633444 ********************************************************************** 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 -- -1.18842 -1.18565 -1.15206 -1.12501 -1.12329 Alpha occ. eigenvalues -- -0.97936 -0.97020 -0.88997 -0.88665 -0.78057 Alpha occ. eigenvalues -- -0.77200 -0.69828 -0.66860 -0.65611 -0.62978 Alpha occ. eigenvalues -- -0.61826 -0.60724 -0.60098 -0.58570 -0.54785 Alpha occ. eigenvalues -- -0.54480 -0.52884 -0.51787 -0.51264 -0.49783 Alpha occ. eigenvalues -- -0.48042 -0.47134 -0.45760 -0.42202 -0.42018 Alpha occ. eigenvalues -- -0.41711 -0.40627 -0.38862 Alpha virt. eigenvalues -- 0.00940 0.01063 0.02271 0.03834 0.04340 Alpha virt. eigenvalues -- 0.08226 0.09323 0.10248 0.11060 0.12106 Alpha virt. eigenvalues -- 0.12573 0.13208 0.16279 0.16846 0.17861 Alpha virt. eigenvalues -- 0.18270 0.18800 0.18878 0.18914 0.19142 Alpha virt. eigenvalues -- 0.19188 0.20461 0.20573 0.20755 0.21028 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18842 -1.18565 -1.15206 -1.12501 -1.12329 1 1 C 1S 0.10027 0.12529 0.39616 -0.02847 -0.11058 2 1PX -0.02447 0.02712 -0.07300 -0.00631 0.02053 3 1PY 0.00348 -0.08141 0.09735 -0.02003 -0.03492 4 1PZ -0.02988 -0.00208 -0.11115 0.00667 -0.01823 5 2 C 1S 0.17061 0.02588 0.38794 -0.01224 -0.11772 6 1PX -0.02688 0.03083 0.15140 -0.03165 -0.03100 7 1PY -0.04132 -0.00543 0.03327 -0.04957 -0.00596 8 1PZ -0.06012 0.00878 -0.03785 0.03285 0.00066 9 3 H 1S 0.03075 0.05433 0.12449 -0.01214 -0.05792 10 4 H 1S 0.05508 0.00813 0.13042 0.00537 -0.04632 11 5 C 1S 0.09411 0.49645 0.07061 0.00043 0.04347 12 1PX -0.00384 0.09425 -0.07417 -0.01628 -0.04036 13 1PY -0.00314 -0.21367 0.15942 0.00224 -0.01154 14 1PZ -0.00089 0.12741 -0.12270 -0.05949 -0.33434 15 6 C 1S 0.49669 -0.06330 0.00742 0.08291 -0.03748 16 1PX -0.13776 0.04020 0.13238 0.01456 -0.02835 17 1PY -0.02693 0.00537 0.06677 -0.21205 0.01616 18 1PZ -0.21148 0.05065 0.12102 0.28230 -0.07540 19 7 O 1S 0.06367 0.63579 -0.22162 -0.06470 -0.28576 20 1PX -0.01527 -0.10617 0.01519 0.00533 0.03126 21 1PY 0.02896 0.21606 -0.03069 -0.02004 -0.09113 22 1PZ -0.02959 -0.23024 0.03764 0.00441 -0.00339 23 8 O 1S 0.62635 -0.11706 -0.21210 -0.30815 0.08501 24 1PX 0.15044 -0.02301 -0.01417 -0.05989 0.00892 25 1PY -0.02195 0.00396 0.02181 -0.05161 0.00269 26 1PZ 0.29220 -0.04893 -0.06185 -0.04421 0.01119 27 9 O 1S 0.06242 0.25290 0.15635 0.12123 0.73867 28 1PX 0.00109 0.03869 -0.00756 0.00597 0.05407 29 1PY 0.00114 -0.05617 0.04126 -0.02077 -0.12429 30 1PZ 0.03405 0.14711 0.05677 0.01667 0.10480 31 10 O 1S 0.23045 -0.02151 -0.03015 0.75837 -0.13374 32 1PX -0.03090 0.01195 0.04118 -0.07089 0.00338 33 1PY 0.06419 -0.00311 0.03533 0.01416 -0.01686 34 1PZ -0.13780 0.01826 0.02284 -0.15598 0.02516 35 11 C 1S 0.01398 0.09904 0.00257 0.04250 0.25837 36 1PX -0.00285 -0.01003 -0.00531 -0.00773 -0.04114 37 1PY 0.01002 0.05311 0.01916 0.02486 0.15469 38 1PZ 0.00938 0.05475 0.00715 0.01059 0.06643 39 12 H 1S 0.00753 0.04938 -0.00149 0.01640 0.09398 40 13 H 1S 0.00322 0.02331 -0.00039 0.01513 0.09004 41 14 H 1S 0.00589 0.04411 -0.00084 0.01493 0.09376 42 15 C 1S 0.08840 -0.01430 -0.04887 0.25147 -0.03164 43 1PX 0.03237 -0.00346 -0.00999 0.10425 -0.01598 44 1PY 0.06131 -0.00883 -0.01757 0.13594 -0.02181 45 1PZ -0.01358 0.00201 0.00026 0.03277 -0.00574 46 16 H 1S 0.04063 -0.00690 -0.02063 0.09119 -0.01122 47 17 H 1S 0.04455 -0.00648 -0.02076 0.09190 -0.00991 48 18 H 1S 0.01996 -0.00317 -0.01625 0.08654 -0.01032 49 19 C 1S 0.08016 0.03508 0.38723 -0.05286 -0.09428 50 1PX -0.04325 -0.00853 -0.16853 0.02459 0.04584 51 1PY -0.01709 -0.02049 -0.05421 -0.00011 0.00232 52 1PZ 0.01085 0.01265 0.05567 -0.00284 -0.01772 53 20 H 1S 0.01796 0.01074 0.09907 -0.01400 -0.02246 54 21 C 1S 0.10112 0.01855 0.37759 -0.06794 -0.10128 55 1PX -0.00226 0.01003 0.08488 -0.00570 -0.01993 56 1PY -0.04581 -0.01084 -0.12265 0.01584 0.02898 57 1PZ 0.02646 0.00954 0.11262 -0.01120 -0.03254 58 22 H 1S 0.02943 0.00171 0.09335 -0.02263 -0.02597 6 7 8 9 10 O O O O O Eigenvalues -- -0.97936 -0.97020 -0.88997 -0.88665 -0.78057 1 1 C 1S 0.11518 -0.18582 0.41831 0.02579 -0.18962 2 1PX 0.09878 -0.06054 0.08381 -0.13690 0.11245 3 1PY 0.02111 0.18809 -0.10582 -0.07378 -0.15058 4 1PZ -0.03969 -0.00070 0.07880 0.06545 -0.14421 5 2 C 1S -0.25514 0.07221 -0.08859 0.37726 -0.17267 6 1PX 0.16710 0.01249 0.09266 -0.11760 -0.13071 7 1PY 0.11300 0.10974 -0.10321 -0.05828 -0.10335 8 1PZ 0.00332 -0.04549 0.11151 0.02255 -0.16401 9 3 H 1S 0.04435 -0.06817 0.22096 0.01858 -0.16512 10 4 H 1S -0.12359 0.03282 -0.03614 0.19040 -0.14336 11 5 C 1S 0.08303 -0.31445 0.16026 0.02035 0.23103 12 1PX 0.00477 0.07511 -0.05300 -0.03994 -0.00297 13 1PY 0.06186 -0.17580 0.23500 0.01082 0.00675 14 1PZ -0.02899 0.12789 0.11089 0.01158 -0.10159 15 6 C 1S -0.32992 -0.04368 -0.04518 0.14979 0.23573 16 1PX -0.11442 -0.00801 -0.02626 0.12839 0.02869 17 1PY -0.04265 0.03078 -0.05945 0.19549 -0.03556 18 1PZ -0.20934 -0.02090 -0.02141 0.04480 0.05763 19 7 O 1S -0.04242 0.18572 -0.18704 -0.02598 -0.19575 20 1PX 0.00199 0.02634 -0.02313 -0.01772 -0.03534 21 1PY 0.02271 -0.07021 0.08919 0.00541 0.06493 22 1PZ -0.00706 0.02794 0.01962 0.00311 -0.13600 23 8 O 1S 0.17162 -0.00417 0.06853 -0.14297 -0.23069 24 1PX -0.04400 -0.00632 -0.01345 0.04676 0.07122 25 1PY -0.02741 0.00892 -0.02546 0.05516 -0.03002 26 1PZ -0.06685 -0.01184 -0.01262 0.03751 0.13973 27 9 O 1S 0.00907 -0.07463 -0.23039 -0.01010 -0.23893 28 1PX -0.00452 0.06015 0.02594 -0.01479 0.01346 29 1PY 0.07357 -0.29225 -0.09206 -0.00791 0.07177 30 1PZ 0.05999 -0.26680 -0.06182 0.00437 0.25086 31 10 O 1S -0.03357 -0.00055 0.01108 -0.27464 -0.19355 32 1PX -0.19958 -0.05080 0.01715 -0.06287 0.04369 33 1PY -0.35337 -0.07450 0.00731 -0.08575 0.16543 34 1PZ 0.03726 0.01026 -0.00007 -0.00204 -0.14929 35 11 C 1S -0.10813 0.49499 0.41614 0.01643 0.14522 36 1PX 0.00459 -0.00989 0.02624 -0.00364 0.06088 37 1PY -0.00756 0.01843 -0.09733 -0.00685 -0.17835 38 1PZ 0.00457 -0.02752 -0.05063 -0.00104 0.01850 39 12 H 1S -0.04452 0.20923 0.20081 0.01154 0.12578 40 13 H 1S -0.05041 0.23408 0.21211 0.00871 0.05155 41 14 H 1S -0.04487 0.21244 0.20509 0.00576 0.11570 42 15 C 1S 0.48201 0.11973 -0.04833 0.43599 0.11765 43 1PX 0.02276 0.00436 0.00671 -0.07961 -0.09250 44 1PY 0.00509 0.00039 0.00535 -0.10352 -0.07531 45 1PZ 0.03479 0.00907 -0.00240 -0.02204 -0.09682 46 16 H 1S 0.20294 0.05095 -0.02394 0.21828 0.09248 47 17 H 1S 0.20099 0.05063 -0.01932 0.21511 0.10389 48 18 H 1S 0.22536 0.05670 -0.02428 0.22286 0.03928 49 19 C 1S 0.21025 0.14165 -0.03906 -0.34716 0.17901 50 1PX -0.01567 -0.09515 0.10965 -0.00635 0.04390 51 1PY -0.00791 0.08832 -0.13216 -0.05314 0.07819 52 1PZ 0.00923 -0.04013 0.12141 0.04484 -0.15146 53 20 H 1S 0.08805 0.04021 -0.00260 -0.17997 0.14557 54 21 C 1S 0.08124 0.25622 -0.31608 -0.12727 0.14175 55 1PX 0.11443 0.03805 0.01649 -0.21017 0.09166 56 1PY 0.01428 -0.00475 -0.02356 -0.05342 0.06318 57 1PZ -0.00570 0.02359 0.02455 0.05170 -0.13619 58 22 H 1S 0.01906 0.10173 -0.16675 -0.04580 0.11462 11 12 13 14 15 O O O O O Eigenvalues -- -0.77200 -0.69828 -0.66860 -0.65611 -0.62978 1 1 C 1S 0.10484 0.14007 -0.02728 -0.02313 0.06201 2 1PX 0.08452 0.06161 0.17992 0.08324 0.14973 3 1PY 0.15960 -0.17534 -0.17720 0.05803 0.13514 4 1PZ 0.00540 0.17444 0.03302 0.23918 0.00584 5 2 C 1S -0.10720 -0.18398 0.02541 0.07247 -0.04919 6 1PX -0.02329 0.08080 -0.27911 -0.18302 0.00496 7 1PY -0.16181 0.02918 -0.09061 0.20266 0.14512 8 1PZ 0.05768 -0.08733 -0.10079 0.32387 -0.08813 9 3 H 1S 0.08425 0.15100 0.01793 0.15575 0.07406 10 4 H 1S -0.05716 -0.13864 0.02117 0.30811 -0.03198 11 5 C 1S -0.22023 0.02393 0.05886 0.05343 -0.04073 12 1PX 0.04262 -0.04807 0.04076 0.11707 0.26544 13 1PY 0.00892 0.18842 0.17273 -0.06422 0.04966 14 1PZ 0.07585 0.21497 0.16006 0.01571 -0.10643 15 6 C 1S 0.20543 0.04150 0.07924 -0.08317 0.08226 16 1PX -0.01391 -0.05633 0.10166 -0.25681 -0.18041 17 1PY -0.08408 -0.16835 0.33857 -0.00605 0.07050 18 1PZ 0.07140 -0.01281 -0.02393 0.18625 -0.11364 19 7 O 1S 0.20427 -0.02969 -0.06037 -0.18214 0.05289 20 1PX 0.06168 -0.03960 0.00864 0.01211 0.26407 21 1PY -0.06742 0.14742 0.17985 0.12106 -0.01208 22 1PZ 0.12719 0.13310 0.07336 -0.14182 -0.03308 23 8 O 1S -0.16753 -0.10004 -0.05433 0.13324 -0.30765 24 1PX 0.03346 0.01476 0.10535 -0.29165 0.07675 25 1PY -0.06567 -0.10779 0.25359 0.00548 0.03880 26 1PZ 0.13197 0.07588 0.04025 -0.01064 0.34752 27 9 O 1S 0.19245 0.14699 0.08877 -0.04413 -0.01901 28 1PX 0.00118 -0.03584 0.03843 0.14030 0.29178 29 1PY -0.04489 -0.05965 -0.00439 -0.10342 0.11272 30 1PZ -0.23623 -0.28429 -0.22708 0.05813 0.04936 31 10 O 1S -0.21644 -0.09750 0.13444 -0.04341 -0.06508 32 1PX 0.04107 0.02819 -0.06574 -0.12697 -0.32029 33 1PY 0.20028 0.11901 -0.19476 0.25948 -0.11244 34 1PZ -0.16087 -0.17198 0.27349 0.02135 -0.07708 35 11 C 1S -0.10928 -0.03600 -0.01109 -0.03157 0.00766 36 1PX -0.04662 -0.07160 -0.01567 0.04769 0.23163 37 1PY 0.14859 0.15740 0.12369 0.06787 0.01182 38 1PZ -0.02725 -0.09346 -0.10518 0.07773 0.02116 39 12 H 1S -0.10351 -0.09260 -0.09011 -0.03693 -0.07023 40 13 H 1S -0.03104 0.04734 0.05942 -0.07327 -0.04968 41 14 H 1S -0.08916 -0.07852 -0.03175 0.01250 0.15244 42 15 C 1S 0.12080 0.01441 -0.01285 0.02506 -0.06153 43 1PX -0.11229 -0.04790 0.07824 -0.18572 0.03667 44 1PY -0.08009 -0.00969 0.01152 0.03089 0.23939 45 1PZ -0.11300 -0.11517 0.22689 -0.04909 0.06957 46 16 H 1S 0.10484 0.03626 -0.05908 0.13221 -0.00473 47 17 H 1S 0.11122 0.06178 -0.12070 -0.00234 -0.12713 48 18 H 1S 0.03467 -0.04371 0.09824 -0.03355 -0.10161 49 19 C 1S 0.29694 -0.21893 0.13567 0.06300 -0.07084 50 1PX 0.18596 -0.18795 0.25385 0.14838 -0.05978 51 1PY -0.03416 0.04196 0.05341 0.15388 -0.11710 52 1PZ 0.05015 -0.02641 -0.11995 -0.00120 0.14117 53 20 H 1S 0.22763 -0.20292 0.24699 0.14520 -0.11787 54 21 C 1S -0.27323 0.31093 0.00930 0.04807 0.00634 55 1PX 0.19801 -0.11975 -0.05139 -0.02726 -0.10267 56 1PY -0.04831 0.17608 0.07685 0.20255 -0.04281 57 1PZ 0.03207 -0.16398 -0.14406 -0.00634 0.06732 58 22 H 1S -0.21024 0.31639 0.10650 0.11923 -0.01128 16 17 18 19 20 O O O O O Eigenvalues -- -0.61826 -0.60724 -0.60098 -0.58570 -0.54785 1 1 C 1S 0.02284 -0.05224 0.09088 0.15563 -0.03490 2 1PX 0.04912 0.01167 0.06574 0.05484 -0.23145 3 1PY -0.09858 0.02971 0.07913 0.13924 -0.07233 4 1PZ -0.11485 -0.06678 0.26012 0.14974 0.18377 5 2 C 1S -0.00309 0.02913 0.01296 -0.16603 -0.03439 6 1PX -0.04915 0.02480 -0.07916 0.05429 0.06633 7 1PY -0.02893 -0.04176 0.02863 -0.19210 -0.09226 8 1PZ -0.00208 -0.08087 0.12909 -0.14135 0.27628 9 3 H 1S -0.06158 -0.06328 0.23458 0.19793 0.05264 10 4 H 1S 0.00725 -0.04965 0.11041 -0.22774 0.08750 11 5 C 1S -0.05456 0.03482 -0.09195 -0.09394 0.00936 12 1PX 0.05960 0.29276 0.01090 0.00733 -0.14320 13 1PY 0.23023 0.01361 -0.01795 -0.09328 -0.05686 14 1PZ -0.13087 0.04710 -0.13247 -0.07401 0.01788 15 6 C 1S -0.05869 -0.01963 0.02179 0.07458 0.03881 16 1PX -0.02051 0.19237 0.14602 0.03690 -0.07769 17 1PY 0.02069 -0.08112 -0.08731 0.11465 -0.05113 18 1PZ 0.15313 0.01868 -0.11681 0.05213 -0.06706 19 7 O 1S 0.31852 -0.16378 0.14131 0.03723 -0.00848 20 1PX 0.23946 0.18409 0.10473 0.04030 -0.20909 21 1PY -0.16145 0.22270 -0.20528 -0.17798 -0.02960 22 1PZ 0.26331 -0.17344 0.07282 -0.03499 0.03741 23 8 O 1S 0.19562 0.14610 -0.05049 0.01907 -0.10794 24 1PX -0.18024 0.05931 0.19669 0.03847 0.06790 25 1PY 0.04531 -0.06196 -0.09239 0.16495 -0.06701 26 1PZ -0.17170 -0.23537 -0.02737 0.01217 0.21529 27 9 O 1S 0.10274 -0.04609 -0.00526 -0.08368 0.05322 28 1PX 0.05601 0.41758 0.01130 0.05570 0.06278 29 1PY 0.43156 -0.06803 0.07005 -0.22532 0.17808 30 1PZ -0.00889 -0.10963 0.16354 0.14748 -0.00758 31 10 O 1S 0.04288 0.05045 -0.01107 0.11425 -0.01029 32 1PX 0.04035 0.30547 0.23800 0.09126 0.04221 33 1PY 0.21870 0.01186 -0.22368 0.20135 -0.02743 34 1PZ 0.11257 -0.02264 -0.14489 0.30727 0.09882 35 11 C 1S 0.07531 -0.03538 0.01081 -0.02541 0.00816 36 1PX 0.19372 0.27774 0.06220 -0.00664 0.32634 37 1PY -0.18562 0.24583 -0.12953 0.02392 0.01584 38 1PZ -0.18492 0.00043 0.12026 0.29316 -0.14169 39 12 H 1S -0.00348 -0.22147 0.08934 0.08167 -0.16819 40 13 H 1S 0.12553 -0.06993 -0.08188 -0.20693 0.03989 41 14 H 1S 0.16739 0.14249 0.06636 0.00102 0.21906 42 15 C 1S 0.04132 0.03545 -0.00916 0.04054 -0.00439 43 1PX -0.17824 0.07279 0.29237 -0.22067 0.04232 44 1PY -0.07203 -0.21634 -0.14038 -0.17308 -0.13875 45 1PZ -0.00641 -0.10100 -0.10667 0.23017 0.23967 46 16 H 1S 0.11510 -0.07186 -0.21494 0.11036 -0.07473 47 17 H 1S 0.00920 0.14458 0.15028 -0.11339 -0.10438 48 18 H 1S 0.03983 0.06898 0.02249 0.20456 0.19467 49 19 C 1S -0.03598 -0.01280 0.00106 -0.04728 0.00013 50 1PX 0.00965 -0.05933 0.22994 -0.11230 -0.21025 51 1PY -0.06969 -0.04018 0.08183 -0.04176 0.25046 52 1PZ -0.02736 0.00959 0.02663 0.08979 -0.14538 53 20 H 1S -0.01850 -0.05136 0.15310 -0.12262 -0.06494 54 21 C 1S 0.04533 -0.01009 0.04277 0.04699 -0.00639 55 1PX -0.06472 0.01495 -0.15446 0.01597 0.34571 56 1PY 0.04433 -0.08263 0.22928 0.06110 0.07395 57 1PZ -0.08819 0.03787 -0.11957 -0.10651 0.00731 58 22 H 1S 0.09789 -0.06105 0.21872 0.09231 -0.08626 21 22 23 24 25 O O O O O Eigenvalues -- -0.54480 -0.52884 -0.51787 -0.51264 -0.49783 1 1 C 1S 0.04760 -0.01914 -0.04669 0.01991 -0.11548 2 1PX -0.19279 -0.02362 -0.07963 0.00635 0.22275 3 1PY -0.14353 0.15933 -0.16758 0.14523 0.02492 4 1PZ -0.00088 0.09235 0.10177 0.28676 0.12406 5 2 C 1S 0.07976 0.02351 0.02920 -0.06306 -0.03727 6 1PX 0.08844 0.07217 -0.06540 -0.06974 -0.12591 7 1PY -0.20378 0.04312 -0.12516 -0.21411 0.29293 8 1PZ -0.03002 0.01174 0.16491 -0.07318 -0.12661 9 3 H 1S -0.03090 0.07303 0.00740 0.23193 0.07392 10 4 H 1S -0.06426 0.01045 0.09364 -0.12061 0.03997 11 5 C 1S -0.02223 -0.00619 -0.00006 -0.03803 -0.03022 12 1PX -0.16726 0.10376 0.23259 0.04951 -0.07743 13 1PY 0.01987 -0.14023 0.19229 -0.16897 0.02560 14 1PZ 0.02620 -0.05093 0.00909 -0.06014 0.15882 15 6 C 1S -0.02096 0.00405 0.01895 0.02980 -0.03635 16 1PX 0.16791 0.21094 0.11109 0.09808 0.05483 17 1PY -0.01194 -0.18452 -0.02782 0.23589 0.00952 18 1PZ -0.01698 -0.15023 -0.02583 0.06420 -0.10669 19 7 O 1S 0.06036 -0.08268 0.03775 -0.06197 -0.04980 20 1PX -0.15973 0.05109 0.45475 -0.01284 -0.22957 21 1PY -0.14253 0.05619 0.18161 -0.03296 0.19219 22 1PZ 0.12511 -0.22458 0.10121 -0.20202 0.17516 23 8 O 1S 0.07306 -0.02349 0.02101 0.06294 -0.04719 24 1PX 0.08772 0.38957 0.13051 -0.01409 0.22767 25 1PY -0.06670 -0.26644 -0.09209 0.33709 0.02206 26 1PZ -0.22152 -0.15875 -0.10705 -0.12756 -0.02449 27 9 O 1S -0.04375 0.02000 0.02604 0.02962 0.15445 28 1PX 0.13590 -0.06107 0.01965 -0.04317 -0.10583 29 1PY -0.14333 0.15141 -0.01837 0.15649 0.18252 30 1PZ 0.01552 -0.00507 0.00189 0.03320 -0.09779 31 10 O 1S -0.06224 0.02068 -0.04206 0.03610 0.12235 32 1PX -0.20812 0.02004 -0.06710 -0.05581 0.14171 33 1PY -0.07902 0.05581 -0.07127 -0.06705 0.05984 34 1PZ -0.11753 0.05686 -0.04170 -0.01131 0.14012 35 11 C 1S -0.00483 -0.00411 0.00982 -0.00975 0.00789 36 1PX 0.28614 -0.08693 -0.23774 0.00105 0.17265 37 1PY 0.14361 -0.05420 -0.13351 -0.06227 -0.19597 38 1PZ 0.20064 -0.28790 0.23545 -0.24495 0.25152 39 12 H 1S -0.09829 -0.05398 0.24384 -0.06646 0.14169 40 13 H 1S -0.19806 0.21967 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0.00000 0.00000 0.82697 Gross orbital populations: 1 1 1 C 1S 1.11608 2 1PX 0.99660 3 1PY 0.98613 4 1PZ 1.10897 5 2 C 1S 1.11401 6 1PX 0.98205 7 1PY 1.02665 8 1PZ 1.08594 9 3 H 1S 0.81394 10 4 H 1S 0.81544 11 5 C 1S 1.09733 12 1PX 0.68992 13 1PY 0.84086 14 1PZ 0.75394 15 6 C 1S 1.09717 16 1PX 0.74889 17 1PY 0.76846 18 1PZ 0.76504 19 7 O 1S 1.85115 20 1PX 1.49784 21 1PY 1.55877 22 1PZ 1.59196 23 8 O 1S 1.85022 24 1PX 1.53107 25 1PY 1.75094 26 1PZ 1.35483 27 9 O 1S 1.84895 28 1PX 1.78595 29 1PY 1.40184 30 1PZ 1.38428 31 10 O 1S 1.84950 32 1PX 1.64204 33 1PY 1.40184 34 1PZ 1.54505 35 11 C 1S 1.10535 36 1PX 1.13153 37 1PY 0.83579 38 1PZ 1.10339 39 12 H 1S 0.84989 40 13 H 1S 0.83993 41 14 H 1S 0.85318 42 15 C 1S 1.10478 43 1PX 1.00985 44 1PY 0.92429 45 1PZ 1.13427 46 16 H 1S 0.85371 47 17 H 1S 0.85097 48 18 H 1S 0.84016 49 19 C 1S 1.12336 50 1PX 1.04734 51 1PY 0.97596 52 1PZ 0.98501 53 20 H 1S 0.83090 54 21 C 1S 1.12511 55 1PX 0.98825 56 1PY 1.00689 57 1PZ 0.99947 58 22 H 1S 0.82697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207781 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.208647 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.813945 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.815444 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.382043 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.379561 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.499720 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.487064 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.421016 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.438429 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.176054 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849894 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839927 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853179 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.173178 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853705 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.850975 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840161 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 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 4.131676 0.000000 0.000000 0.000000 20 H 0.000000 0.830899 0.000000 0.000000 21 C 0.000000 0.000000 4.119729 0.000000 22 H 0.000000 0.000000 0.000000 0.826974 Mulliken charges: 1 1 C -0.207781 2 C -0.208647 3 H 0.186055 4 H 0.184556 5 C 0.617957 6 C 0.620439 7 O -0.499720 8 O -0.487064 9 O -0.421016 10 O -0.438429 11 C -0.176054 12 H 0.150106 13 H 0.160073 14 H 0.146821 15 C -0.173178 16 H 0.146295 17 H 0.149025 18 H 0.159839 19 C -0.131676 20 H 0.169101 21 C -0.119729 22 H 0.173026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021725 2 C -0.024091 5 C 0.617957 6 C 0.620439 7 O -0.499720 8 O -0.487064 9 O -0.421016 10 O -0.438429 11 C 0.280947 15 C 0.281981 19 C 0.037424 21 C 0.053297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0057 Y= 0.3205 Z= -0.0338 Tot= 0.3223 N-N= 4.342587502645D+02 E-N=-7.836630516512D+02 KE=-3.980305226310D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188425 -0.994079 2 O -1.185653 -0.981363 3 O -1.152059 -1.102590 4 O -1.125011 -0.926841 5 O -1.123287 -0.936845 6 O -0.979355 -0.921233 7 O -0.970204 -0.915759 8 O -0.889968 -0.875471 9 O -0.886651 -0.872411 10 O -0.780574 -0.711704 11 O -0.772002 -0.713805 12 O -0.698280 -0.653527 13 O -0.668598 -0.576105 14 O -0.656110 -0.592375 15 O -0.629783 -0.517913 16 O -0.618261 -0.489254 17 O -0.607238 -0.499998 18 O -0.600984 -0.541819 19 O -0.585700 -0.532302 20 O -0.547851 -0.499141 21 O -0.544796 -0.496079 22 O -0.528835 -0.460620 23 O -0.517869 -0.448045 24 O -0.512637 -0.467471 25 O -0.497827 -0.441253 26 O -0.480415 -0.393836 27 O -0.471341 -0.399471 28 O -0.457605 -0.426676 29 O -0.422020 -0.297344 30 O -0.420177 -0.290379 31 O -0.417107 -0.293894 32 O -0.406272 -0.265447 33 O -0.388623 -0.366476 34 V 0.009402 -0.269684 35 V 0.010625 -0.244580 36 V 0.022712 -0.211972 37 V 0.038343 -0.209968 38 V 0.043402 -0.201955 39 V 0.082261 -0.229047 40 V 0.093226 -0.216581 41 V 0.102479 -0.197077 42 V 0.110600 -0.175204 43 V 0.121060 -0.159885 44 V 0.125726 -0.115106 45 V 0.132078 -0.165730 46 V 0.162792 -0.103996 47 V 0.168465 -0.069588 48 V 0.178606 -0.241216 49 V 0.182698 -0.272844 50 V 0.187998 -0.233323 51 V 0.188780 -0.252444 52 V 0.189137 -0.253706 53 V 0.191415 -0.235855 54 V 0.191878 -0.237577 55 V 0.204607 -0.272128 56 V 0.205734 -0.272833 57 V 0.207549 -0.245969 58 V 0.210281 -0.230707 Total kinetic energy from orbitals=-3.980305226310D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C8H10O4|PTH115|09-Feb-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.4144522101,2.3080081588,0.0693 41292|C,-0.8379075865,2.2564260071,0.1510434007|H,-2.807800467,1.79543 99849,-0.8372463295|H,-0.3895244064,1.7155350427,-0.7111348218|C,-3.21 57158019,1.8376485668,1.2554893253|C,-0.1887527384,1.7726033095,1.4196 910368|O,-4.0150300483,0.932972554,1.2787198625|O,0.5642974353,2.35005 3282,2.1622677279|O,-2.9571952536,2.6135492617,2.3599363494|O,-0.53428 60026,0.4509208693,1.6059807903|C,-3.6725908444,2.2704372267,3.5783107 077|H,-3.5388791616,1.2081121294,3.8059100862|H,-3.1919419244,2.915519 0296,4.3221132855|H,-4.7324309807,2.5098298289,3.4499477589|C,0.013266 2804,-0.2102459252,2.7780843386|H,1.0971097276,-0.306592231,2.66353321 22|H,-0.2333015692,0.3617963369,3.678081147|H,-0.4910876879,-1.1827084 239,2.7575202394|C,-2.2364429047,3.8173041078,-0.0910696319|H,-2.98701 67223,4.562135511,-0.2103844712|C,-0.8971152985,3.7744107652,-0.017773 1029|H,-0.0882401747,4.4668330178,-0.0423048331||Version=EM64W-G09RevD .01|State=1-A|HF=-0.2058189|RMSD=6.859e-009|RMSF=8.940e-006|Dipole=0.0 432152,0.0843531,-0.0842277|PG=C01 [X(C8H10O4)]||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 19:04:50 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4144522101,2.3080081588,0.069341292 C,0,-0.8379075865,2.2564260071,0.1510434007 H,0,-2.807800467,1.7954399849,-0.8372463295 H,0,-0.3895244064,1.7155350427,-0.7111348218 C,0,-3.2157158019,1.8376485668,1.2554893253 C,0,-0.1887527384,1.7726033095,1.4196910368 O,0,-4.0150300483,0.932972554,1.2787198625 O,0,0.5642974353,2.350053282,2.1622677279 O,0,-2.9571952536,2.6135492617,2.3599363494 O,0,-0.5342860026,0.4509208693,1.6059807903 C,0,-3.6725908444,2.2704372267,3.5783107077 H,0,-3.5388791616,1.2081121294,3.8059100862 H,0,-3.1919419244,2.9155190296,4.3221132855 H,0,-4.7324309807,2.5098298289,3.4499477589 C,0,0.0132662804,-0.2102459252,2.7780843386 H,0,1.0971097276,-0.306592231,2.6635332122 H,0,-0.2333015692,0.3617963369,3.678081147 H,0,-0.4910876879,-1.1827084239,2.7575202394 C,0,-2.2364429047,3.8173041078,-0.0910696319 H,0,-2.9870167223,4.562135511,-0.2103844712 C,0,-0.8971152985,3.7744107652,-0.0177731029 H,0,-0.0882401747,4.4668330178,-0.0423048331 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5795 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1133 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5067 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.5282 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1122 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.505 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.5285 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.2074 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.205 calculate D2E/DX2 analytically ! ! R11 R(6,10) 1.3787 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4539 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.4529 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0946 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0956 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0941 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0941 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0957 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0641 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.342 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.065 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.3185 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.6776 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 85.4929 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 108.0267 calculate D2E/DX2 analytically ! ! A5 A(3,1,19) 114.2301 calculate D2E/DX2 analytically ! ! A6 A(5,1,19) 116.9294 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 112.2211 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 118.9885 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 85.5948 calculate D2E/DX2 analytically ! ! A10 A(4,2,6) 108.8586 calculate D2E/DX2 analytically ! ! A11 A(4,2,21) 114.3925 calculate D2E/DX2 analytically ! ! A12 A(6,2,21) 115.4094 calculate D2E/DX2 analytically ! ! A13 A(1,5,7) 126.9481 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 110.878 calculate D2E/DX2 analytically ! ! A15 A(7,5,9) 122.1467 calculate D2E/DX2 analytically ! ! A16 A(2,6,8) 129.4195 calculate D2E/DX2 analytically ! ! A17 A(2,6,10) 108.2989 calculate D2E/DX2 analytically ! ! A18 A(8,6,10) 122.1911 calculate D2E/DX2 analytically ! ! A19 A(5,9,11) 116.593 calculate D2E/DX2 analytically ! ! A20 A(6,10,15) 116.7951 calculate D2E/DX2 analytically ! ! A21 A(9,11,12) 110.0692 calculate D2E/DX2 analytically ! ! A22 A(9,11,13) 102.3621 calculate D2E/DX2 analytically ! ! A23 A(9,11,14) 109.0676 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.1269 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 110.7976 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 112.0728 calculate D2E/DX2 analytically ! ! A27 A(10,15,16) 109.2048 calculate D2E/DX2 analytically ! ! A28 A(10,15,17) 109.915 calculate D2E/DX2 analytically ! ! A29 A(10,15,18) 102.4322 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 110.8095 calculate D2E/DX2 analytically ! ! A31 A(16,15,18) 112.0781 calculate D2E/DX2 analytically ! ! A32 A(17,15,18) 112.0615 calculate D2E/DX2 analytically ! ! A33 A(1,19,20) 128.3816 calculate D2E/DX2 analytically ! ! A34 A(1,19,21) 94.5282 calculate D2E/DX2 analytically ! ! A35 A(20,19,21) 137.0899 calculate D2E/DX2 analytically ! ! A36 A(2,21,19) 94.3836 calculate D2E/DX2 analytically ! ! A37 A(2,21,22) 128.2277 calculate D2E/DX2 analytically ! ! A38 A(19,21,22) 137.3844 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0597 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -128.7799 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,21) 114.5206 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,4) 127.2289 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) -1.4913 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,21) -118.1908 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,4) -114.4314 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,6) 116.8485 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,21) 0.149 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,7) -119.6484 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,9) 62.2314 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,7) 9.6383 calculate D2E/DX2 analytically ! ! D13 D(3,1,5,9) -168.4818 calculate D2E/DX2 analytically ! ! D14 D(19,1,5,7) 140.134 calculate D2E/DX2 analytically ! ! D15 D(19,1,5,9) -37.9862 calculate D2E/DX2 analytically ! ! D16 D(2,1,19,20) -179.9846 calculate D2E/DX2 analytically ! ! D17 D(2,1,19,21) -0.1697 calculate D2E/DX2 analytically ! ! D18 D(3,1,19,20) 67.5418 calculate D2E/DX2 analytically ! ! D19 D(3,1,19,21) -112.6433 calculate D2E/DX2 analytically ! ! D20 D(5,1,19,20) -59.993 calculate D2E/DX2 analytically ! ! D21 D(5,1,19,21) 119.8219 calculate D2E/DX2 analytically ! ! D22 D(1,2,6,8) -119.4535 calculate D2E/DX2 analytically ! ! D23 D(1,2,6,10) 64.0036 calculate D2E/DX2 analytically ! ! D24 D(4,2,6,8) 110.2968 calculate D2E/DX2 analytically ! ! D25 D(4,2,6,10) -66.246 calculate D2E/DX2 analytically ! ! D26 D(21,2,6,8) -19.8995 calculate D2E/DX2 analytically ! ! D27 D(21,2,6,10) 163.5577 calculate D2E/DX2 analytically ! ! D28 D(1,2,21,19) -0.1696 calculate D2E/DX2 analytically ! ! D29 D(1,2,21,22) 179.1741 calculate D2E/DX2 analytically ! ! D30 D(4,2,21,19) 112.2598 calculate D2E/DX2 analytically ! ! D31 D(4,2,21,22) -68.3964 calculate D2E/DX2 analytically ! ! D32 D(6,2,21,19) -120.2709 calculate D2E/DX2 analytically ! ! D33 D(6,2,21,22) 59.0729 calculate D2E/DX2 analytically ! ! D34 D(1,5,9,11) 179.7295 calculate D2E/DX2 analytically ! ! D35 D(7,5,9,11) 1.5038 calculate D2E/DX2 analytically ! ! D36 D(2,6,10,15) 179.1712 calculate D2E/DX2 analytically ! ! D37 D(8,6,10,15) 2.3268 calculate D2E/DX2 analytically ! ! D38 D(5,9,11,12) 52.4868 calculate D2E/DX2 analytically ! ! D39 D(5,9,11,13) 171.8667 calculate D2E/DX2 analytically ! ! D40 D(5,9,11,14) -69.2653 calculate D2E/DX2 analytically ! ! D41 D(6,10,15,16) -67.2277 calculate D2E/DX2 analytically ! ! D42 D(6,10,15,17) 54.5296 calculate D2E/DX2 analytically ! ! D43 D(6,10,15,18) 173.8013 calculate D2E/DX2 analytically ! ! D44 D(1,19,21,2) 0.1753 calculate D2E/DX2 analytically ! ! D45 D(1,19,21,22) -179.0633 calculate D2E/DX2 analytically ! ! D46 D(20,19,21,2) 179.9622 calculate D2E/DX2 analytically ! ! D47 D(20,19,21,22) 0.7236 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.414452 2.308008 0.069341 2 6 0 -0.837908 2.256426 0.151043 3 1 0 -2.807800 1.795440 -0.837246 4 1 0 -0.389524 1.715535 -0.711135 5 6 0 -3.215716 1.837649 1.255489 6 6 0 -0.188753 1.772603 1.419691 7 8 0 -4.015030 0.932973 1.278720 8 8 0 0.564297 2.350053 2.162268 9 8 0 -2.957195 2.613549 2.359936 10 8 0 -0.534286 0.450921 1.605981 11 6 0 -3.672591 2.270437 3.578311 12 1 0 -3.538879 1.208112 3.805910 13 1 0 -3.191942 2.915519 4.322113 14 1 0 -4.732431 2.509830 3.449948 15 6 0 0.013266 -0.210246 2.778084 16 1 0 1.097110 -0.306592 2.663533 17 1 0 -0.233302 0.361796 3.678081 18 1 0 -0.491088 -1.182708 2.757520 19 6 0 -2.236443 3.817304 -0.091070 20 1 0 -2.987017 4.562136 -0.210384 21 6 0 -0.897115 3.774411 -0.017773 22 1 0 -0.088240 4.466833 -0.042305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579503 0.000000 3 H 1.113261 2.251600 0.000000 4 H 2.249556 1.112188 2.422880 0.000000 5 C 1.506721 2.655023 2.132538 3.445269 0.000000 6 C 2.657789 1.504976 3.457412 2.141024 3.032111 7 O 2.432112 3.621780 2.584292 4.209064 1.207428 8 O 3.640750 2.453562 4.547057 3.093353 3.920881 9 O 2.373763 3.081903 3.303574 4.102541 1.374285 10 O 3.056969 2.338563 3.598049 2.643715 3.039066 11 C 3.727894 4.447672 4.524448 5.430081 2.406562 12 H 4.054140 4.663932 4.736912 5.529883 2.646771 13 H 4.365734 4.834636 5.293499 5.884479 3.250623 14 H 4.103932 5.110215 4.753377 6.066824 2.750982 15 C 4.424106 3.702744 5.005178 4.005686 4.115640 16 H 5.088913 4.077494 5.649984 4.205647 5.018049 17 H 4.644154 4.049094 5.391805 4.595893 4.116052 18 H 4.807363 4.329163 5.211418 4.521250 4.336156 19 C 1.528199 2.109706 2.229611 2.865837 2.586742 20 H 2.342470 3.172632 2.842478 3.885981 3.102244 21 C 2.111927 1.528490 2.870293 2.231002 3.278438 22 H 3.175571 2.342068 3.894134 2.847410 4.286955 6 7 8 9 10 6 C 0.000000 7 O 3.919853 0.000000 8 O 1.204970 4.874322 0.000000 9 O 3.042289 2.261058 3.536865 0.000000 10 O 1.378746 3.529172 2.263414 3.334052 0.000000 11 C 4.128511 2.682200 4.467968 1.453944 4.129126 12 H 4.151631 2.586332 4.565265 2.098678 3.800080 13 H 4.330064 3.724273 4.369670 1.999107 4.529322 14 H 5.030950 2.777656 5.453346 2.085748 5.026305 15 C 2.411998 4.447720 2.690353 4.119746 1.452853 16 H 2.742925 5.439504 2.755526 5.005675 2.086551 17 H 2.663210 4.514936 2.624313 3.771935 2.095742 18 H 3.258076 4.368195 3.734778 4.544374 1.999163 19 C 3.264389 3.655005 3.882589 2.824171 4.136406 20 H 4.274215 4.055252 4.809846 3.225589 5.120269 21 C 2.564237 4.413169 2.986151 3.353361 3.716693 22 H 3.066987 5.445453 3.125172 4.175683 4.363869 11 12 13 14 15 11 C 0.000000 12 H 1.094630 0.000000 13 H 1.095626 1.817160 0.000000 14 H 1.094096 1.801595 1.816140 0.000000 15 C 4.514387 3.960543 4.735799 5.511067 0.000000 16 H 5.497994 5.009166 5.615056 6.521827 1.094130 17 H 3.934663 3.414591 3.961039 4.990817 1.094542 18 H 4.766537 4.013001 5.151508 5.665976 1.095664 19 C 4.233163 4.867307 4.604604 4.525290 5.432715 20 H 4.480637 5.261620 4.826684 4.544938 6.380303 21 C 4.785083 5.308988 4.983828 5.322960 4.952081 22 H 5.548025 6.110232 5.575633 6.131411 5.462597 16 17 18 19 20 16 H 0.000000 17 H 1.801678 0.000000 18 H 1.816256 1.816420 0.000000 19 C 5.975528 5.491776 6.013390 0.000000 20 H 6.974525 6.351847 6.931187 1.064129 0.000000 21 C 5.274554 5.074044 5.695625 1.342017 2.241718 22 H 5.613573 5.541989 6.318119 2.244781 2.905209 21 22 21 C 0.000000 22 H 1.065049 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 0.959241 1.005594 0.823954 2 6 0 -0.519794 1.447923 0.489846 3 1 0 1.243288 1.239373 1.874675 4 1 0 -1.025808 1.916828 1.362222 5 6 0 1.372275 -0.414135 0.534156 6 6 0 -1.455718 0.449677 -0.136654 7 8 0 1.767124 -1.231935 1.329881 8 8 0 -2.025799 0.496222 -1.197217 9 8 0 1.285595 -0.684665 -0.810448 10 8 0 -1.653934 -0.579395 0.759261 11 6 0 1.663071 -2.024467 -1.230443 12 1 0 1.115703 -2.769888 -0.644824 13 1 0 1.368510 -2.031202 -2.285708 14 1 0 2.742850 -2.147699 -1.104191 15 6 0 -2.550459 -1.644924 0.344930 16 1 0 -3.568602 -1.250877 0.272586 17 1 0 -2.223129 -2.055201 -0.615565 18 1 0 -2.446604 -2.370577 1.159253 19 6 0 1.378181 2.069047 -0.190417 20 1 0 2.360853 2.340106 -0.495792 21 6 0 0.121550 2.442503 -0.477507 22 1 0 -0.361038 3.140001 -1.121661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1003461 0.9195244 0.6633444 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.812703665033 1.900296691753 1.557047884221 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.982267602185 2.736178872482 0.925674447877 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 2.349473550615 2.342075550829 3.542623145027 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -1.938495658713 3.622279405044 2.574226709690 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 2.593223636011 -0.782601198216 1.009407672021 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 -2.750908176620 0.849765590880 -0.258238717411 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O7 Shell 7 SP 6 bf 19 - 22 3.339380168578 -2.328019000343 2.513111110543 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O8 Shell 8 SP 6 bf 23 - 26 -3.828204613526 0.937724510159 -2.262413006446 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 27 - 30 2.429422456086 -1.293829432748 -1.531524252566 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O10 Shell 10 SP 6 bf 31 - 34 -3.125482391412 -1.094896991429 1.434796213451 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 35 - 38 3.142749313332 -3.825687482220 -2.325200606919 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 39 - 39 2.108372849481 -5.234329977895 -1.218541317177 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 40 - 40 2.586109534224 -3.838415138814 -4.319362791186 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 41 - 41 5.183234642577 -4.058562767465 -2.086619127520 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 42 - 45 -4.819669640676 -3.108456507384 0.651823539878 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 46 - 46 -6.743680367426 -2.363815439678 0.515112850686 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 47 - 47 -4.201105456697 -3.883766829173 -1.163248806204 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 48 - 48 -4.623412265769 -4.479741185766 2.190670565115 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 49 - 52 2.604384639635 3.909932259546 -0.359836787079 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 53 - 53 4.461366103444 4.422158852111 -0.936910185635 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C21 Shell 21 SP 6 bf 54 - 57 0.229696761918 4.615662193783 -0.902357392927 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -0.682263468237 5.933742321946 -2.119631800613 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 434.2587502645 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Extension\pth115-extension-reactant.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) = -0.205818915368 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9948 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=1.88D-01 Max=2.30D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.75D-02 Max=2.37D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=5.03D-03 Max=4.37D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=9.93D-04 Max=7.72D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=2.24D-04 Max=1.29D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=4.27D-05 Max=2.85D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-06 Max=3.53D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.09D-06 Max=9.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.14D-07 Max=1.56D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=3.23D-08 Max=1.84D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=4.45D-09 Max=3.12D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 75.22 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 -- -1.18842 -1.18565 -1.15206 -1.12501 -1.12329 Alpha occ. eigenvalues -- -0.97936 -0.97020 -0.88997 -0.88665 -0.78057 Alpha occ. eigenvalues -- -0.77200 -0.69828 -0.66860 -0.65611 -0.62978 Alpha occ. eigenvalues -- -0.61826 -0.60724 -0.60098 -0.58570 -0.54785 Alpha occ. eigenvalues -- -0.54480 -0.52884 -0.51787 -0.51264 -0.49783 Alpha occ. eigenvalues -- -0.48042 -0.47134 -0.45760 -0.42202 -0.42018 Alpha occ. eigenvalues -- -0.41711 -0.40627 -0.38862 Alpha virt. eigenvalues -- 0.00940 0.01063 0.02271 0.03834 0.04340 Alpha virt. eigenvalues -- 0.08226 0.09323 0.10248 0.11060 0.12106 Alpha virt. eigenvalues -- 0.12573 0.13208 0.16279 0.16846 0.17861 Alpha virt. eigenvalues -- 0.18270 0.18800 0.18878 0.18914 0.19142 Alpha virt. eigenvalues -- 0.19188 0.20461 0.20573 0.20755 0.21028 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18842 -1.18565 -1.15206 -1.12501 -1.12329 1 1 C 1S 0.10027 0.12529 0.39616 -0.02847 -0.11058 2 1PX -0.02447 0.02712 -0.07300 -0.00631 0.02053 3 1PY 0.00348 -0.08141 0.09735 -0.02003 -0.03492 4 1PZ -0.02988 -0.00208 -0.11115 0.00667 -0.01823 5 2 C 1S 0.17061 0.02588 0.38794 -0.01224 -0.11772 6 1PX -0.02688 0.03083 0.15140 -0.03165 -0.03100 7 1PY -0.04132 -0.00543 0.03327 -0.04957 -0.00596 8 1PZ -0.06012 0.00878 -0.03785 0.03285 0.00066 9 3 H 1S 0.03075 0.05433 0.12449 -0.01214 -0.05792 10 4 H 1S 0.05508 0.00813 0.13042 0.00537 -0.04632 11 5 C 1S 0.09411 0.49645 0.07061 0.00043 0.04347 12 1PX -0.00384 0.09425 -0.07417 -0.01628 -0.04036 13 1PY -0.00314 -0.21367 0.15942 0.00224 -0.01154 14 1PZ -0.00089 0.12741 -0.12270 -0.05949 -0.33434 15 6 C 1S 0.49669 -0.06330 0.00742 0.08291 -0.03748 16 1PX -0.13776 0.04020 0.13238 0.01456 -0.02835 17 1PY -0.02693 0.00537 0.06677 -0.21205 0.01616 18 1PZ -0.21148 0.05065 0.12102 0.28230 -0.07540 19 7 O 1S 0.06367 0.63579 -0.22162 -0.06470 -0.28576 20 1PX -0.01527 -0.10617 0.01519 0.00533 0.03126 21 1PY 0.02896 0.21606 -0.03069 -0.02004 -0.09113 22 1PZ -0.02959 -0.23024 0.03764 0.00441 -0.00339 23 8 O 1S 0.62635 -0.11706 -0.21210 -0.30815 0.08501 24 1PX 0.15044 -0.02301 -0.01417 -0.05989 0.00892 25 1PY -0.02195 0.00396 0.02181 -0.05161 0.00269 26 1PZ 0.29220 -0.04893 -0.06185 -0.04421 0.01119 27 9 O 1S 0.06242 0.25290 0.15635 0.12123 0.73867 28 1PX 0.00109 0.03869 -0.00756 0.00597 0.05407 29 1PY 0.00114 -0.05617 0.04126 -0.02077 -0.12429 30 1PZ 0.03405 0.14711 0.05677 0.01667 0.10480 31 10 O 1S 0.23045 -0.02151 -0.03015 0.75837 -0.13374 32 1PX -0.03090 0.01195 0.04118 -0.07089 0.00338 33 1PY 0.06419 -0.00311 0.03533 0.01416 -0.01686 34 1PZ -0.13780 0.01826 0.02284 -0.15598 0.02516 35 11 C 1S 0.01398 0.09904 0.00257 0.04250 0.25837 36 1PX -0.00285 -0.01003 -0.00531 -0.00773 -0.04114 37 1PY 0.01002 0.05311 0.01916 0.02486 0.15469 38 1PZ 0.00938 0.05475 0.00715 0.01059 0.06643 39 12 H 1S 0.00753 0.04938 -0.00149 0.01640 0.09398 40 13 H 1S 0.00322 0.02331 -0.00039 0.01513 0.09004 41 14 H 1S 0.00589 0.04411 -0.00084 0.01493 0.09376 42 15 C 1S 0.08840 -0.01430 -0.04887 0.25147 -0.03164 43 1PX 0.03237 -0.00346 -0.00999 0.10425 -0.01598 44 1PY 0.06131 -0.00883 -0.01757 0.13594 -0.02181 45 1PZ -0.01358 0.00201 0.00026 0.03277 -0.00574 46 16 H 1S 0.04063 -0.00690 -0.02063 0.09119 -0.01122 47 17 H 1S 0.04455 -0.00648 -0.02076 0.09190 -0.00991 48 18 H 1S 0.01996 -0.00317 -0.01625 0.08654 -0.01032 49 19 C 1S 0.08016 0.03508 0.38723 -0.05286 -0.09428 50 1PX -0.04325 -0.00853 -0.16853 0.02459 0.04584 51 1PY -0.01709 -0.02049 -0.05421 -0.00011 0.00232 52 1PZ 0.01085 0.01265 0.05567 -0.00284 -0.01772 53 20 H 1S 0.01796 0.01074 0.09907 -0.01400 -0.02246 54 21 C 1S 0.10112 0.01855 0.37759 -0.06794 -0.10128 55 1PX -0.00226 0.01003 0.08488 -0.00570 -0.01993 56 1PY -0.04581 -0.01084 -0.12265 0.01584 0.02898 57 1PZ 0.02646 0.00954 0.11262 -0.01120 -0.03254 58 22 H 1S 0.02943 0.00171 0.09335 -0.02263 -0.02597 6 7 8 9 10 O O O O O Eigenvalues -- -0.97936 -0.97020 -0.88997 -0.88665 -0.78057 1 1 C 1S 0.11518 -0.18582 0.41831 0.02579 -0.18962 2 1PX 0.09878 -0.06054 0.08381 -0.13690 0.11245 3 1PY 0.02111 0.18809 -0.10582 -0.07378 -0.15058 4 1PZ -0.03969 -0.00070 0.07880 0.06545 -0.14421 5 2 C 1S -0.25514 0.07221 -0.08859 0.37726 -0.17267 6 1PX 0.16710 0.01249 0.09266 -0.11760 -0.13071 7 1PY 0.11300 0.10974 -0.10321 -0.05828 -0.10335 8 1PZ 0.00332 -0.04549 0.11151 0.02255 -0.16401 9 3 H 1S 0.04435 -0.06817 0.22096 0.01858 -0.16512 10 4 H 1S -0.12359 0.03282 -0.03614 0.19040 -0.14336 11 5 C 1S 0.08303 -0.31445 0.16026 0.02035 0.23103 12 1PX 0.00477 0.07511 -0.05300 -0.03994 -0.00297 13 1PY 0.06186 -0.17580 0.23500 0.01082 0.00675 14 1PZ -0.02899 0.12789 0.11089 0.01158 -0.10159 15 6 C 1S -0.32992 -0.04368 -0.04518 0.14979 0.23573 16 1PX -0.11442 -0.00801 -0.02626 0.12839 0.02869 17 1PY -0.04265 0.03078 -0.05945 0.19549 -0.03556 18 1PZ -0.20934 -0.02090 -0.02141 0.04480 0.05763 19 7 O 1S -0.04242 0.18572 -0.18704 -0.02598 -0.19575 20 1PX 0.00199 0.02634 -0.02313 -0.01772 -0.03534 21 1PY 0.02271 -0.07021 0.08919 0.00541 0.06493 22 1PZ -0.00706 0.02794 0.01962 0.00311 -0.13600 23 8 O 1S 0.17162 -0.00417 0.06853 -0.14297 -0.23069 24 1PX -0.04400 -0.00632 -0.01345 0.04676 0.07122 25 1PY -0.02741 0.00892 -0.02546 0.05516 -0.03002 26 1PZ -0.06685 -0.01184 -0.01262 0.03751 0.13973 27 9 O 1S 0.00907 -0.07463 -0.23039 -0.01010 -0.23893 28 1PX -0.00452 0.06015 0.02594 -0.01479 0.01346 29 1PY 0.07357 -0.29225 -0.09206 -0.00791 0.07177 30 1PZ 0.05999 -0.26680 -0.06182 0.00437 0.25086 31 10 O 1S -0.03357 -0.00055 0.01108 -0.27464 -0.19355 32 1PX -0.19958 -0.05080 0.01715 -0.06287 0.04369 33 1PY -0.35337 -0.07450 0.00731 -0.08575 0.16543 34 1PZ 0.03726 0.01026 -0.00007 -0.00204 -0.14929 35 11 C 1S -0.10813 0.49499 0.41614 0.01643 0.14522 36 1PX 0.00459 -0.00989 0.02624 -0.00364 0.06088 37 1PY -0.00756 0.01843 -0.09733 -0.00685 -0.17835 38 1PZ 0.00457 -0.02752 -0.05063 -0.00104 0.01850 39 12 H 1S -0.04452 0.20923 0.20081 0.01154 0.12578 40 13 H 1S -0.05041 0.23408 0.21211 0.00871 0.05155 41 14 H 1S -0.04487 0.21244 0.20509 0.00576 0.11570 42 15 C 1S 0.48201 0.11973 -0.04833 0.43599 0.11765 43 1PX 0.02276 0.00436 0.00671 -0.07961 -0.09250 44 1PY 0.00509 0.00039 0.00535 -0.10352 -0.07531 45 1PZ 0.03479 0.00907 -0.00240 -0.02204 -0.09682 46 16 H 1S 0.20294 0.05095 -0.02394 0.21828 0.09248 47 17 H 1S 0.20099 0.05063 -0.01932 0.21511 0.10389 48 18 H 1S 0.22536 0.05670 -0.02428 0.22286 0.03928 49 19 C 1S 0.21025 0.14165 -0.03906 -0.34716 0.17901 50 1PX -0.01567 -0.09515 0.10965 -0.00635 0.04390 51 1PY -0.00791 0.08832 -0.13216 -0.05314 0.07819 52 1PZ 0.00923 -0.04013 0.12141 0.04484 -0.15146 53 20 H 1S 0.08805 0.04021 -0.00260 -0.17997 0.14557 54 21 C 1S 0.08124 0.25622 -0.31608 -0.12727 0.14175 55 1PX 0.11443 0.03805 0.01649 -0.21017 0.09166 56 1PY 0.01428 -0.00475 -0.02356 -0.05342 0.06318 57 1PZ -0.00570 0.02359 0.02455 0.05170 -0.13619 58 22 H 1S 0.01906 0.10173 -0.16675 -0.04580 0.11462 11 12 13 14 15 O O O O O Eigenvalues -- -0.77200 -0.69828 -0.66860 -0.65611 -0.62978 1 1 C 1S 0.10484 0.14007 -0.02728 -0.02313 0.06201 2 1PX 0.08452 0.06161 0.17992 0.08324 0.14973 3 1PY 0.15960 -0.17534 -0.17720 0.05803 0.13514 4 1PZ 0.00540 0.17444 0.03302 0.23918 0.00584 5 2 C 1S -0.10720 -0.18398 0.02541 0.07247 -0.04919 6 1PX -0.02329 0.08080 -0.27911 -0.18302 0.00496 7 1PY -0.16181 0.02918 -0.09061 0.20266 0.14512 8 1PZ 0.05768 -0.08733 -0.10079 0.32387 -0.08813 9 3 H 1S 0.08425 0.15100 0.01793 0.15575 0.07406 10 4 H 1S -0.05716 -0.13864 0.02117 0.30811 -0.03198 11 5 C 1S -0.22023 0.02393 0.05886 0.05343 -0.04073 12 1PX 0.04262 -0.04807 0.04076 0.11707 0.26544 13 1PY 0.00892 0.18842 0.17273 -0.06422 0.04966 14 1PZ 0.07585 0.21497 0.16006 0.01571 -0.10643 15 6 C 1S 0.20543 0.04150 0.07924 -0.08317 0.08226 16 1PX -0.01391 -0.05633 0.10166 -0.25681 -0.18041 17 1PY -0.08408 -0.16835 0.33857 -0.00605 0.07050 18 1PZ 0.07140 -0.01281 -0.02393 0.18625 -0.11364 19 7 O 1S 0.20427 -0.02969 -0.06037 -0.18214 0.05289 20 1PX 0.06168 -0.03960 0.00864 0.01211 0.26407 21 1PY -0.06742 0.14742 0.17985 0.12106 -0.01208 22 1PZ 0.12719 0.13310 0.07336 -0.14182 -0.03308 23 8 O 1S -0.16753 -0.10004 -0.05433 0.13324 -0.30765 24 1PX 0.03346 0.01476 0.10535 -0.29165 0.07675 25 1PY -0.06567 -0.10779 0.25359 0.00548 0.03880 26 1PZ 0.13197 0.07588 0.04025 -0.01064 0.34752 27 9 O 1S 0.19245 0.14699 0.08877 -0.04413 -0.01901 28 1PX 0.00118 -0.03584 0.03843 0.14030 0.29178 29 1PY -0.04489 -0.05965 -0.00439 -0.10342 0.11272 30 1PZ -0.23623 -0.28429 -0.22708 0.05813 0.04936 31 10 O 1S -0.21644 -0.09750 0.13444 -0.04341 -0.06508 32 1PX 0.04107 0.02819 -0.06574 -0.12697 -0.32029 33 1PY 0.20028 0.11901 -0.19476 0.25948 -0.11244 34 1PZ -0.16087 -0.17198 0.27349 0.02135 -0.07708 35 11 C 1S -0.10928 -0.03600 -0.01109 -0.03157 0.00766 36 1PX -0.04662 -0.07160 -0.01567 0.04769 0.23163 37 1PY 0.14859 0.15740 0.12369 0.06787 0.01182 38 1PZ -0.02725 -0.09346 -0.10518 0.07773 0.02116 39 12 H 1S -0.10351 -0.09260 -0.09011 -0.03693 -0.07023 40 13 H 1S -0.03104 0.04734 0.05942 -0.07327 -0.04968 41 14 H 1S -0.08916 -0.07852 -0.03175 0.01250 0.15244 42 15 C 1S 0.12080 0.01441 -0.01285 0.02506 -0.06153 43 1PX -0.11229 -0.04790 0.07824 -0.18572 0.03667 44 1PY -0.08009 -0.00969 0.01152 0.03089 0.23939 45 1PZ -0.11300 -0.11517 0.22689 -0.04909 0.06957 46 16 H 1S 0.10484 0.03626 -0.05908 0.13221 -0.00473 47 17 H 1S 0.11122 0.06178 -0.12070 -0.00234 -0.12713 48 18 H 1S 0.03467 -0.04371 0.09824 -0.03355 -0.10161 49 19 C 1S 0.29694 -0.21893 0.13567 0.06300 -0.07084 50 1PX 0.18596 -0.18795 0.25385 0.14838 -0.05978 51 1PY -0.03416 0.04196 0.05341 0.15388 -0.11710 52 1PZ 0.05015 -0.02641 -0.11995 -0.00120 0.14117 53 20 H 1S 0.22763 -0.20292 0.24699 0.14520 -0.11787 54 21 C 1S -0.27323 0.31093 0.00930 0.04807 0.00634 55 1PX 0.19801 -0.11975 -0.05139 -0.02726 -0.10267 56 1PY -0.04831 0.17608 0.07685 0.20255 -0.04281 57 1PZ 0.03207 -0.16398 -0.14406 -0.00634 0.06732 58 22 H 1S -0.21024 0.31639 0.10650 0.11923 -0.01128 16 17 18 19 20 O O O O O Eigenvalues -- -0.61826 -0.60724 -0.60098 -0.58570 -0.54785 1 1 C 1S 0.02284 -0.05224 0.09088 0.15563 -0.03490 2 1PX 0.04912 0.01167 0.06574 0.05484 -0.23145 3 1PY -0.09858 0.02971 0.07913 0.13924 -0.07233 4 1PZ -0.11485 -0.06678 0.26012 0.14974 0.18377 5 2 C 1S -0.00309 0.02913 0.01296 -0.16603 -0.03439 6 1PX -0.04915 0.02480 -0.07916 0.05429 0.06633 7 1PY -0.02893 -0.04176 0.02863 -0.19210 -0.09226 8 1PZ -0.00208 -0.08087 0.12909 -0.14135 0.27628 9 3 H 1S -0.06158 -0.06328 0.23458 0.19793 0.05264 10 4 H 1S 0.00725 -0.04965 0.11041 -0.22774 0.08750 11 5 C 1S -0.05456 0.03482 -0.09195 -0.09394 0.00936 12 1PX 0.05960 0.29276 0.01090 0.00733 -0.14320 13 1PY 0.23023 0.01361 -0.01795 -0.09328 -0.05686 14 1PZ -0.13087 0.04710 -0.13247 -0.07401 0.01788 15 6 C 1S -0.05869 -0.01963 0.02179 0.07458 0.03881 16 1PX -0.02051 0.19237 0.14602 0.03690 -0.07769 17 1PY 0.02069 -0.08112 -0.08731 0.11465 -0.05113 18 1PZ 0.15313 0.01868 -0.11681 0.05213 -0.06706 19 7 O 1S 0.31852 -0.16378 0.14131 0.03723 -0.00848 20 1PX 0.23946 0.18409 0.10473 0.04030 -0.20909 21 1PY 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1PZ 0.52223 -0.12987 0.26913 -0.07078 0.08492 19 7 O 1S 0.05957 0.23823 0.00749 0.01917 0.01711 20 1PX -0.04149 -0.14841 -0.00667 -0.01262 -0.01434 21 1PY 0.09145 0.29916 -0.02266 0.00681 0.03366 22 1PZ -0.06652 -0.30381 -0.03438 -0.04638 -0.00989 23 8 O 1S 0.21861 -0.05469 0.10420 -0.03093 0.03113 24 1PX 0.19843 -0.04418 0.09002 -0.02899 0.02962 25 1PY 0.00522 0.00215 -0.04127 0.00627 -0.01383 26 1PZ 0.37261 -0.09221 0.16517 -0.05411 0.04995 27 9 O 1S -0.01307 -0.02334 0.01811 0.01019 -0.01371 28 1PX 0.00941 0.05275 0.00969 0.00975 -0.00162 29 1PY -0.04270 -0.19153 -0.02823 -0.02371 0.00842 30 1PZ -0.03629 -0.08807 0.02653 0.01812 -0.00552 31 10 O 1S -0.02733 0.00656 -0.00311 0.00230 -0.00659 32 1PX -0.12571 0.02983 -0.04966 0.01240 -0.01526 33 1PY -0.16301 0.03614 -0.05917 0.01198 0.00414 34 1PZ -0.01215 0.00430 -0.03800 0.01181 -0.00717 35 11 C 1S 0.00486 0.02017 -0.00172 0.00399 0.01676 36 1PX 0.00293 0.01495 0.00300 0.00555 -0.04411 37 1PY -0.03369 -0.14009 -0.02838 -0.02449 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1PZ -0.06191 0.03322 0.02612 -0.02678 -0.00400 58 22 H 1S -0.00465 0.01673 -0.05180 0.20171 0.14871 51 52 53 54 55 V V V V V Eigenvalues -- 0.18878 0.18914 0.19142 0.19188 0.20461 1 1 C 1S -0.01658 -0.00861 -0.02220 0.02195 0.00149 2 1PX -0.00712 -0.00811 -0.00073 0.01502 0.00699 3 1PY 0.00498 -0.00085 0.00367 0.00854 -0.00355 4 1PZ -0.05318 -0.00980 -0.05321 0.08875 -0.01309 5 2 C 1S 0.02900 0.00537 0.04164 -0.00817 0.02134 6 1PX -0.03859 -0.00893 -0.04145 0.02278 -0.00974 7 1PY 0.01188 0.00213 -0.01072 -0.00921 -0.00135 8 1PZ 0.05165 0.01117 0.06283 -0.03387 0.01388 9 3 H 1S 0.05734 0.01620 0.05879 -0.08593 0.00621 10 4 H 1S -0.07305 -0.01555 -0.08093 0.04027 -0.02417 11 5 C 1S 0.00785 -0.00294 0.00067 0.02787 0.00730 12 1PX -0.00868 0.02349 -0.00274 -0.02909 0.01674 13 1PY -0.00753 0.01830 0.00004 0.02251 -0.03175 14 1PZ 0.01165 -0.01083 0.02021 -0.15481 0.05830 15 6 C 1S 0.01134 -0.00007 -0.02264 -0.00676 0.01161 16 1PX 0.01195 0.00416 -0.02429 -0.00281 -0.02937 17 1PY -0.02250 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0.00000 0.00000 0.00000 1.10535 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14 H 1S 0.85318 42 15 C 1S 0.00000 1.10478 43 1PX 0.00000 0.00000 1.00985 44 1PY 0.00000 0.00000 0.00000 0.92429 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.13427 46 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 16 H 1S 0.85371 47 17 H 1S 0.00000 0.85097 48 18 H 1S 0.00000 0.00000 0.84016 49 19 C 1S 0.00000 0.00000 0.00000 1.12336 50 1PX 0.00000 0.00000 0.00000 0.00000 1.04734 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.97596 52 1PZ 0.00000 0.98501 53 20 H 1S 0.00000 0.00000 0.83090 54 21 C 1S 0.00000 0.00000 0.00000 1.12511 55 1PX 0.00000 0.00000 0.00000 0.00000 0.98825 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 1PY 1.00689 57 1PZ 0.00000 0.99947 58 22 H 1S 0.00000 0.00000 0.82697 Gross orbital populations: 1 1 1 C 1S 1.11608 2 1PX 0.99660 3 1PY 0.98613 4 1PZ 1.10897 5 2 C 1S 1.11401 6 1PX 0.98205 7 1PY 1.02665 8 1PZ 1.08594 9 3 H 1S 0.81394 10 4 H 1S 0.81544 11 5 C 1S 1.09733 12 1PX 0.68992 13 1PY 0.84086 14 1PZ 0.75394 15 6 C 1S 1.09717 16 1PX 0.74889 17 1PY 0.76846 18 1PZ 0.76504 19 7 O 1S 1.85115 20 1PX 1.49784 21 1PY 1.55877 22 1PZ 1.59196 23 8 O 1S 1.85022 24 1PX 1.53107 25 1PY 1.75094 26 1PZ 1.35483 27 9 O 1S 1.84895 28 1PX 1.78595 29 1PY 1.40184 30 1PZ 1.38428 31 10 O 1S 1.84950 32 1PX 1.64204 33 1PY 1.40184 34 1PZ 1.54505 35 11 C 1S 1.10535 36 1PX 1.13153 37 1PY 0.83579 38 1PZ 1.10339 39 12 H 1S 0.84989 40 13 H 1S 0.83993 41 14 H 1S 0.85318 42 15 C 1S 1.10478 43 1PX 1.00985 44 1PY 0.92429 45 1PZ 1.13427 46 16 H 1S 0.85371 47 17 H 1S 0.85097 48 18 H 1S 0.84016 49 19 C 1S 1.12336 50 1PX 1.04734 51 1PY 0.97596 52 1PZ 0.98501 53 20 H 1S 0.83090 54 21 C 1S 1.12511 55 1PX 0.98825 56 1PY 1.00689 57 1PZ 0.99947 58 22 H 1S 0.82697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207781 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.208647 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.813945 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.815444 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.382043 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.379561 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.499720 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.487064 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.421016 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.438429 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.176054 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849894 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839927 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853179 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.173178 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853705 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.850975 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840161 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 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 4.131676 0.000000 0.000000 0.000000 20 H 0.000000 0.830899 0.000000 0.000000 21 C 0.000000 0.000000 4.119729 0.000000 22 H 0.000000 0.000000 0.000000 0.826974 Mulliken charges: 1 1 C -0.207781 2 C -0.208647 3 H 0.186055 4 H 0.184556 5 C 0.617957 6 C 0.620439 7 O -0.499720 8 O -0.487064 9 O -0.421016 10 O -0.438429 11 C -0.176054 12 H 0.150106 13 H 0.160073 14 H 0.146821 15 C -0.173178 16 H 0.146295 17 H 0.149025 18 H 0.159839 19 C -0.131676 20 H 0.169101 21 C -0.119729 22 H 0.173026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021725 2 C -0.024091 5 C 0.617957 6 C 0.620439 7 O -0.499720 8 O -0.487064 9 O -0.421016 10 O -0.438429 11 C 0.280947 15 C 0.281981 19 C 0.037424 21 C 0.053297 APT charges: 1 1 C -0.330304 2 C -0.340481 3 H 0.166248 4 H 0.175333 5 C 1.358682 6 C 1.347888 7 O -0.811587 8 O -0.781553 9 O -0.785398 10 O -0.808194 11 C -0.097433 12 H 0.138114 13 H 0.149955 14 H 0.139331 15 C -0.099821 16 H 0.140230 17 H 0.136829 18 H 0.151752 19 C -0.139465 20 H 0.204879 21 C -0.120961 22 H 0.205955 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.164056 2 C -0.165148 5 C 1.358682 6 C 1.347888 7 O -0.811587 8 O -0.781553 9 O -0.785398 10 O -0.808194 11 C 0.329967 15 C 0.328990 19 C 0.065414 21 C 0.084994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0057 Y= 0.3205 Z= -0.0338 Tot= 0.3223 N-N= 4.342587502645D+02 E-N=-7.836630516560D+02 KE=-3.980305226394D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188425 -0.994079 2 O -1.185653 -0.981363 3 O -1.152059 -1.102590 4 O -1.125011 -0.926841 5 O -1.123287 -0.936845 6 O -0.979355 -0.921233 7 O -0.970204 -0.915759 8 O -0.889968 -0.875471 9 O -0.886651 -0.872411 10 O -0.780574 -0.711704 11 O -0.772002 -0.713805 12 O -0.698280 -0.653527 13 O -0.668598 -0.576105 14 O -0.656110 -0.592375 15 O -0.629783 -0.517913 16 O -0.618261 -0.489254 17 O -0.607238 -0.499998 18 O -0.600984 -0.541819 19 O -0.585700 -0.532302 20 O -0.547851 -0.499141 21 O -0.544796 -0.496079 22 O -0.528835 -0.460620 23 O -0.517869 -0.448045 24 O -0.512637 -0.467471 25 O -0.497827 -0.441253 26 O -0.480415 -0.393836 27 O -0.471341 -0.399471 28 O -0.457605 -0.426676 29 O -0.422020 -0.297344 30 O -0.420177 -0.290379 31 O -0.417107 -0.293894 32 O -0.406272 -0.265447 33 O -0.388623 -0.366476 34 V 0.009402 -0.269683 35 V 0.010625 -0.244580 36 V 0.022712 -0.211972 37 V 0.038343 -0.209968 38 V 0.043402 -0.201955 39 V 0.082261 -0.229047 40 V 0.093226 -0.216581 41 V 0.102479 -0.197077 42 V 0.110600 -0.175204 43 V 0.121060 -0.159885 44 V 0.125726 -0.115106 45 V 0.132078 -0.165730 46 V 0.162792 -0.103996 47 V 0.168465 -0.069588 48 V 0.178606 -0.241216 49 V 0.182698 -0.272844 50 V 0.187998 -0.233323 51 V 0.188780 -0.252444 52 V 0.189137 -0.253706 53 V 0.191415 -0.235855 54 V 0.191878 -0.237577 55 V 0.204607 -0.272128 56 V 0.205734 -0.272833 57 V 0.207549 -0.245969 58 V 0.210281 -0.230707 Total kinetic energy from orbitals=-3.980305226394D+01 Exact polarizability: 74.727 -3.549 75.591 11.992 -11.085 75.340 Approx polarizability: 50.580 -4.269 53.057 12.745 -12.300 64.706 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 --- -0.4619 -0.1767 -0.0999 0.3960 0.7372 1.0270 Low frequencies --- 25.1340 32.0378 34.1959 Diagonal vibrational polarizability: 119.7985215 37.9108894 29.5729930 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 -- 25.1338 32.0377 34.1958 Red. masses -- 1.1954 1.4927 3.1063 Frc consts -- 0.0004 0.0009 0.0021 IR Inten -- 0.4239 0.4292 2.0220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.03 2 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 3 1 0.01 0.01 -0.01 -0.01 -0.02 0.01 -0.04 0.00 0.04 4 1 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.03 -0.02 -0.01 5 6 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.03 0.02 0.02 6 6 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.02 -0.01 -0.04 7 8 -0.07 -0.02 0.01 0.00 -0.01 -0.01 0.22 0.09 0.00 8 8 -0.01 0.00 0.01 0.07 -0.06 -0.04 0.05 0.00 -0.05 9 8 0.06 0.01 -0.01 0.02 0.01 -0.01 -0.17 -0.05 0.05 10 8 0.01 0.00 0.00 -0.07 0.03 0.03 0.01 -0.02 -0.05 11 6 0.05 0.01 0.00 0.06 0.03 -0.04 -0.18 -0.05 0.06 12 1 -0.06 0.02 -0.09 0.49 -0.03 0.29 -0.08 -0.04 0.16 13 1 0.18 0.05 -0.04 -0.42 -0.14 0.10 -0.33 -0.11 0.10 14 1 0.03 -0.05 0.13 0.14 0.28 -0.52 -0.16 -0.01 -0.08 15 6 -0.02 0.01 0.03 -0.08 0.04 0.05 0.02 -0.02 -0.08 16 1 -0.09 -0.07 0.58 -0.09 0.04 0.14 -0.04 -0.10 0.35 17 1 -0.38 0.34 -0.24 -0.15 0.08 0.01 -0.25 0.28 -0.30 18 1 0.39 -0.23 -0.24 -0.03 0.01 0.01 0.35 -0.23 -0.31 19 6 0.00 -0.01 -0.02 0.00 0.00 0.02 0.01 0.03 0.06 20 1 0.00 -0.01 -0.02 0.00 0.01 0.02 0.01 0.05 0.09 21 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 0.01 0.03 22 1 0.00 -0.01 -0.02 0.00 0.00 0.02 0.02 0.01 0.02 4 5 6 A A A Frequencies -- 38.3572 67.7852 95.7106 Red. masses -- 2.4495 5.0605 3.6685 Frc consts -- 0.0021 0.0137 0.0198 IR Inten -- 1.9962 0.1269 0.4613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.04 -0.03 0.08 0.03 -0.10 2 6 0.00 -0.03 0.01 0.00 -0.05 0.01 0.02 -0.01 0.14 3 1 -0.01 -0.03 0.02 0.01 -0.02 -0.03 0.24 0.08 -0.15 4 1 -0.02 -0.06 0.02 0.03 -0.05 0.04 0.08 -0.15 0.24 5 6 0.03 0.01 -0.02 0.09 -0.02 -0.01 0.04 0.01 -0.05 6 6 0.02 -0.04 -0.01 -0.08 0.02 0.02 0.04 0.01 0.07 7 8 0.09 0.01 -0.05 0.24 0.07 0.00 -0.06 0.02 0.01 8 8 0.14 -0.12 -0.08 -0.18 0.15 0.08 0.14 0.03 0.01 9 8 0.00 0.02 -0.02 0.04 -0.09 0.01 0.09 -0.06 -0.04 10 8 -0.11 0.04 0.06 -0.06 -0.05 -0.06 -0.05 -0.01 0.02 11 6 -0.01 0.03 -0.04 0.25 -0.05 0.06 -0.04 -0.14 0.09 12 1 -0.39 0.05 -0.38 0.28 -0.11 0.02 -0.07 -0.04 0.20 13 1 0.45 0.22 -0.17 0.35 -0.10 0.04 -0.09 -0.24 0.11 14 1 -0.08 -0.18 0.42 0.25 0.08 0.17 -0.04 -0.21 0.05 15 6 -0.13 0.05 0.07 -0.24 0.10 -0.07 0.00 0.00 -0.13 16 1 -0.11 0.09 0.03 -0.18 0.26 -0.07 -0.01 -0.02 -0.14 17 1 -0.11 0.01 0.10 -0.31 0.05 -0.07 0.06 0.10 -0.15 18 1 -0.18 0.08 0.10 -0.36 0.08 -0.07 -0.02 -0.08 -0.19 19 6 -0.01 0.02 0.04 -0.03 -0.03 -0.03 -0.11 0.05 -0.15 20 1 -0.02 0.05 0.05 -0.04 -0.03 -0.06 -0.16 0.05 -0.34 21 6 -0.02 0.00 0.03 -0.03 -0.03 0.00 -0.16 0.10 0.13 22 1 -0.03 0.01 0.04 -0.06 -0.03 0.02 -0.28 0.16 0.29 7 8 9 A A A Frequencies -- 124.7173 155.9436 182.0612 Red. masses -- 3.8514 3.9505 4.8132 Frc consts -- 0.0353 0.0566 0.0940 IR Inten -- 6.8767 4.9192 2.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.02 0.05 0.03 0.03 -0.02 -0.03 0.02 2 6 0.04 -0.07 -0.02 0.04 0.00 0.05 -0.01 -0.02 -0.06 3 1 0.03 0.08 0.02 0.13 0.15 -0.02 -0.13 -0.09 0.06 4 1 0.00 -0.07 -0.05 0.08 0.11 0.01 0.01 0.04 -0.07 5 6 0.08 0.06 0.03 0.02 0.01 0.10 0.10 0.02 -0.04 6 6 0.05 -0.09 -0.01 0.00 -0.01 0.12 -0.12 0.04 0.00 7 8 -0.03 0.01 0.04 0.04 0.00 0.07 0.09 0.00 -0.04 8 8 -0.04 -0.02 0.03 0.06 0.01 0.08 -0.12 0.01 0.00 9 8 0.17 0.13 0.02 -0.04 0.08 0.09 0.27 0.05 -0.06 10 8 0.11 -0.16 -0.08 -0.13 -0.01 0.08 -0.24 0.13 0.09 11 6 -0.20 0.03 0.00 -0.03 0.15 -0.09 -0.10 -0.09 0.04 12 1 -0.27 0.17 0.11 -0.02 0.07 -0.20 -0.20 0.10 0.19 13 1 -0.37 0.06 0.05 -0.03 0.30 -0.10 -0.25 -0.14 0.08 14 1 -0.21 -0.21 -0.16 -0.03 0.14 -0.12 -0.12 -0.33 -0.08 15 6 -0.19 0.05 0.00 0.00 -0.02 -0.18 0.09 -0.09 -0.04 16 1 -0.09 0.31 0.01 -0.03 -0.09 -0.22 -0.02 -0.37 -0.08 17 1 -0.32 -0.08 0.02 0.12 0.17 -0.22 0.25 0.06 -0.05 18 1 -0.36 0.07 0.04 -0.02 -0.15 -0.30 0.24 -0.12 -0.08 19 6 0.01 0.06 0.01 0.01 -0.13 -0.16 0.04 0.03 0.11 20 1 0.00 0.13 0.04 0.00 -0.22 -0.28 0.06 0.09 0.24 21 6 -0.01 -0.05 -0.04 0.00 -0.16 -0.15 0.05 -0.04 -0.04 22 1 -0.05 -0.12 -0.09 -0.03 -0.27 -0.24 0.09 -0.08 -0.10 10 11 12 A A A Frequencies -- 226.7023 280.1365 289.5382 Red. masses -- 4.1421 4.7102 4.5130 Frc consts -- 0.1254 0.2178 0.2229 IR Inten -- 4.0385 15.2665 10.0990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.02 -0.04 0.01 0.11 0.19 0.07 -0.05 2 6 -0.05 -0.02 0.04 -0.03 -0.01 0.10 0.13 -0.15 -0.03 3 1 0.00 0.05 -0.06 0.01 0.01 0.09 0.19 0.06 -0.05 4 1 -0.05 -0.13 0.09 -0.05 0.06 0.04 0.14 -0.20 0.01 5 6 0.05 -0.08 0.11 -0.04 0.06 -0.03 0.07 0.03 0.00 6 6 -0.04 0.05 -0.12 0.00 0.02 0.01 0.02 -0.07 -0.05 7 8 0.10 -0.02 0.14 0.03 -0.09 -0.20 -0.10 0.02 0.08 8 8 0.00 0.12 -0.13 0.15 0.20 -0.06 0.00 0.18 -0.03 9 8 0.11 0.00 0.10 -0.01 0.13 -0.06 -0.12 -0.06 0.03 10 8 0.01 0.07 -0.10 0.00 -0.02 -0.07 -0.15 -0.02 -0.04 11 6 -0.06 0.04 -0.14 0.01 0.03 0.22 0.02 0.01 -0.05 12 1 -0.09 0.00 -0.23 0.00 0.15 0.38 0.06 -0.08 -0.14 13 1 -0.16 0.25 -0.12 0.05 -0.22 0.21 0.07 0.08 -0.07 14 1 -0.07 -0.09 -0.26 0.00 0.06 0.30 0.03 0.10 -0.02 15 6 0.05 -0.03 0.15 0.00 -0.07 0.11 -0.03 -0.17 0.10 16 1 0.01 -0.12 0.19 -0.02 -0.11 0.15 -0.09 -0.33 0.13 17 1 -0.02 -0.19 0.20 -0.06 -0.20 0.15 -0.02 -0.25 0.14 18 1 0.17 0.11 0.27 0.07 0.03 0.21 0.13 -0.06 0.19 19 6 -0.08 -0.13 -0.12 -0.05 -0.10 -0.02 0.06 0.20 0.04 20 1 -0.10 -0.26 -0.28 -0.06 -0.16 -0.08 0.02 0.46 0.15 21 6 -0.08 0.03 0.09 -0.05 -0.16 -0.07 0.00 -0.05 -0.02 22 1 -0.09 0.15 0.22 -0.08 -0.32 -0.23 -0.12 -0.16 -0.06 13 14 15 A A A Frequencies -- 343.9682 384.3971 456.9093 Red. masses -- 4.9008 4.0980 6.1370 Frc consts -- 0.3416 0.3568 0.7549 IR Inten -- 16.5334 3.8154 12.6152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.02 0.04 -0.04 0.00 -0.02 0.10 -0.03 0.11 2 6 -0.07 0.07 0.06 0.00 0.06 -0.01 0.05 -0.21 0.16 3 1 -0.14 -0.19 0.09 -0.03 0.00 -0.02 0.18 -0.09 0.09 4 1 -0.04 0.24 -0.02 -0.03 0.07 -0.04 0.01 -0.39 0.23 5 6 -0.07 -0.01 -0.09 -0.07 0.05 -0.07 0.01 0.07 -0.13 6 6 -0.01 0.03 0.11 -0.01 -0.04 0.05 0.02 0.00 -0.13 7 8 -0.02 0.21 0.10 -0.03 0.19 0.03 -0.09 0.24 0.08 8 8 0.18 0.13 0.02 0.03 0.01 0.03 -0.13 -0.08 -0.07 9 8 0.08 -0.14 -0.07 0.01 0.05 -0.08 -0.05 0.05 -0.13 10 8 0.06 -0.05 0.02 -0.10 -0.12 -0.04 0.04 0.13 -0.02 11 6 0.01 -0.13 -0.19 -0.01 0.02 0.02 0.00 0.02 0.01 12 1 -0.02 -0.16 -0.26 -0.02 0.07 0.07 -0.01 0.07 0.08 13 1 -0.04 0.01 -0.18 0.00 -0.06 0.01 0.05 -0.13 0.00 14 1 0.01 -0.20 -0.27 -0.01 0.02 0.04 0.00 0.06 0.07 15 6 0.00 0.00 0.02 -0.10 -0.18 0.04 0.09 0.14 -0.02 16 1 0.02 0.06 0.03 -0.11 -0.23 0.06 0.08 0.13 -0.03 17 1 -0.02 -0.02 0.02 -0.12 -0.24 0.06 0.09 0.17 -0.03 18 1 -0.04 0.00 0.02 -0.03 -0.11 0.10 0.08 0.11 -0.04 19 6 -0.06 0.02 0.13 0.15 -0.15 -0.06 0.04 -0.15 0.02 20 1 -0.03 0.09 0.30 0.19 -0.43 -0.19 -0.01 -0.19 -0.15 21 6 -0.04 -0.12 -0.12 0.19 0.12 0.11 -0.02 -0.25 0.14 22 1 -0.01 -0.32 -0.36 0.31 0.35 0.28 -0.12 -0.36 0.10 16 17 18 A A A Frequencies -- 554.8638 609.3506 658.6241 Red. masses -- 5.6694 4.5963 7.0694 Frc consts -- 1.0284 1.0055 1.8068 IR Inten -- 15.2471 5.1187 2.8355 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.13 0.09 -0.02 0.19 0.23 -0.03 0.00 0.02 2 6 -0.02 0.18 0.22 -0.01 0.04 0.01 -0.13 -0.02 -0.10 3 1 0.27 0.12 0.04 -0.06 0.25 0.21 -0.41 0.02 0.12 4 1 0.16 0.26 0.25 -0.37 -0.02 -0.17 -0.07 0.07 -0.10 5 6 0.07 0.07 0.01 0.01 0.18 0.04 0.56 0.20 -0.08 6 6 -0.20 0.26 0.08 0.23 -0.14 -0.12 -0.22 0.00 0.07 7 8 -0.01 -0.04 -0.05 -0.04 -0.01 -0.14 -0.15 -0.05 0.02 8 8 -0.04 -0.22 -0.04 -0.07 0.03 0.05 0.06 0.06 -0.09 9 8 0.01 -0.08 0.04 0.04 -0.12 0.07 -0.11 -0.04 0.01 10 8 -0.01 -0.01 -0.22 -0.06 0.04 0.02 0.07 -0.06 0.10 11 6 0.02 -0.07 -0.05 0.03 -0.13 -0.09 0.00 -0.01 -0.01 12 1 0.03 -0.12 -0.12 0.04 -0.21 -0.21 0.01 -0.04 -0.03 13 1 -0.01 0.07 -0.05 -0.05 0.14 -0.08 0.04 0.01 -0.02 14 1 0.02 -0.07 -0.09 0.03 -0.17 -0.19 0.00 0.03 0.01 15 6 -0.06 -0.08 0.00 -0.01 -0.01 0.00 0.02 0.03 0.01 16 1 -0.08 -0.14 0.07 -0.02 -0.04 0.00 0.06 0.13 -0.03 17 1 -0.15 -0.25 0.06 0.01 0.00 0.00 0.06 0.12 -0.03 18 1 0.11 0.12 0.17 0.03 0.00 0.00 -0.13 -0.10 -0.10 19 6 0.07 0.05 0.00 -0.02 -0.04 -0.01 -0.02 -0.10 0.03 20 1 0.03 0.05 -0.13 -0.03 -0.36 -0.32 0.00 -0.31 -0.11 21 6 0.03 -0.05 0.01 -0.01 0.04 0.02 0.02 0.01 0.02 22 1 0.02 -0.27 -0.22 0.02 0.03 -0.01 0.16 0.21 0.13 19 20 21 A A A Frequencies -- 698.7787 815.3998 837.2756 Red. masses -- 5.8312 4.2634 2.4965 Frc consts -- 1.6776 1.6701 1.0312 IR Inten -- 40.5831 12.9139 42.4677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.14 0.05 0.17 0.02 0.27 -0.07 -0.05 -0.03 2 6 0.08 0.15 0.02 0.18 -0.08 -0.16 0.09 -0.12 -0.05 3 1 -0.04 -0.32 0.09 0.21 -0.02 0.24 -0.16 -0.03 0.01 4 1 0.06 0.18 -0.01 0.27 0.08 -0.16 0.22 -0.03 0.01 5 6 0.24 -0.08 -0.07 -0.10 -0.04 0.02 -0.01 0.10 -0.02 6 6 0.29 0.03 -0.03 -0.16 0.07 0.05 0.01 0.06 0.08 7 8 -0.03 -0.02 0.14 0.02 0.02 0.03 -0.04 0.05 -0.10 8 8 -0.03 -0.07 0.16 0.02 0.00 -0.06 0.04 -0.03 0.08 9 8 -0.07 0.06 -0.11 0.00 0.02 -0.07 0.02 -0.04 0.11 10 8 -0.09 0.07 -0.15 0.03 -0.03 0.03 -0.01 0.04 -0.10 11 6 -0.01 0.04 0.01 0.01 -0.05 -0.03 0.00 0.02 0.04 12 1 -0.02 0.12 0.13 0.01 0.00 0.02 0.01 -0.08 -0.10 13 1 0.08 -0.23 0.00 0.04 -0.15 -0.03 -0.09 0.31 0.04 14 1 -0.01 0.09 0.13 0.01 -0.01 0.01 0.00 -0.03 -0.08 15 6 -0.04 -0.04 -0.01 -0.01 -0.02 0.01 0.02 0.04 -0.01 16 1 -0.09 -0.18 0.06 0.01 0.02 -0.02 -0.02 -0.06 0.03 17 1 -0.10 -0.20 0.04 0.03 0.04 -0.01 -0.03 -0.09 0.03 18 1 0.21 0.18 0.17 -0.08 -0.08 -0.05 0.18 0.19 0.12 19 6 -0.18 -0.07 0.08 -0.15 -0.03 0.07 -0.04 -0.07 -0.02 20 1 -0.14 -0.18 0.09 -0.17 -0.34 -0.29 0.03 0.15 0.40 21 6 -0.08 0.12 -0.12 -0.06 0.12 -0.12 -0.02 -0.05 -0.06 22 1 0.01 0.03 -0.27 -0.01 0.44 0.20 -0.08 0.40 0.48 22 23 24 A A A Frequencies -- 871.7732 893.6174 939.6006 Red. masses -- 1.4345 1.8407 2.2816 Frc consts -- 0.6423 0.8660 1.1868 IR Inten -- 43.4795 10.0438 29.6266 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.05 -0.06 0.04 0.00 0.08 -0.05 -0.07 2 6 -0.07 0.06 0.02 -0.03 -0.04 -0.03 -0.05 0.10 0.06 3 1 0.21 0.19 -0.05 -0.36 -0.01 0.08 0.29 -0.30 -0.07 4 1 -0.18 0.25 -0.16 -0.14 0.14 -0.18 0.03 0.19 0.02 5 6 0.01 -0.02 0.02 0.00 -0.04 0.03 -0.01 -0.02 -0.08 6 6 0.02 -0.02 -0.02 0.00 0.01 0.05 0.04 -0.02 -0.06 7 8 0.01 -0.02 0.04 0.02 -0.03 0.04 -0.01 0.03 -0.04 8 8 -0.01 0.01 -0.01 0.03 -0.01 0.05 -0.03 0.01 -0.04 9 8 -0.01 0.02 -0.05 -0.01 0.02 -0.05 0.03 -0.04 0.07 10 8 0.00 0.00 0.01 -0.01 0.02 -0.06 0.01 0.00 0.04 11 6 0.00 -0.03 -0.03 0.00 -0.02 -0.03 -0.01 0.08 0.07 12 1 0.00 0.03 0.04 0.00 0.04 0.05 0.00 -0.04 -0.06 13 1 0.05 -0.16 -0.03 0.05 -0.18 -0.03 -0.10 0.32 0.07 14 1 0.00 0.00 0.03 0.00 0.01 0.04 0.00 0.01 -0.04 15 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.02 -0.04 0.01 16 1 0.00 0.01 0.00 -0.01 -0.04 0.03 0.02 0.04 -0.02 17 1 0.00 0.01 0.00 -0.02 -0.06 0.02 0.01 0.04 -0.02 18 1 -0.02 -0.02 -0.01 0.14 0.15 0.09 -0.13 -0.13 -0.07 19 6 0.00 -0.06 -0.05 0.07 0.14 0.02 -0.02 0.05 0.13 20 1 -0.01 0.47 0.39 -0.02 -0.24 -0.59 -0.08 -0.28 -0.38 21 6 -0.01 -0.08 -0.02 0.00 -0.12 0.00 -0.02 -0.10 -0.09 22 1 0.06 0.40 0.44 -0.17 0.15 0.41 0.17 0.39 0.31 25 26 27 A A A Frequencies -- 983.1872 1000.8175 1039.4363 Red. masses -- 2.3925 1.6155 1.1929 Frc consts -- 1.3626 0.9534 0.7594 IR Inten -- 19.2599 26.1430 0.8137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 0.01 0.01 0.05 -0.07 0.04 0.01 -0.01 2 6 0.10 -0.01 0.15 -0.07 -0.04 0.03 -0.03 0.03 -0.04 3 1 -0.18 0.05 0.02 0.36 0.35 -0.22 -0.43 -0.07 0.14 4 1 0.28 -0.26 0.38 0.03 -0.36 0.24 0.17 -0.40 0.32 5 6 0.03 0.03 0.05 -0.01 0.02 0.05 -0.02 0.01 0.02 6 6 0.04 0.07 -0.07 -0.03 -0.06 0.03 0.03 0.04 -0.01 7 8 0.00 -0.02 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 8 8 -0.04 -0.01 -0.05 0.01 0.00 0.02 0.01 0.00 0.02 9 8 -0.02 0.03 -0.02 -0.01 0.02 -0.01 0.00 0.02 0.00 10 8 0.03 0.00 0.05 -0.03 -0.02 -0.04 0.01 0.01 0.01 11 6 0.01 -0.04 -0.05 0.00 -0.03 -0.04 0.00 -0.03 -0.02 12 1 -0.01 0.04 0.05 0.00 0.03 0.04 0.02 -0.01 0.01 13 1 0.05 -0.19 -0.04 0.05 -0.16 -0.03 0.03 -0.06 -0.02 14 1 0.00 -0.02 0.03 0.00 0.01 0.03 0.00 0.03 0.02 15 6 -0.04 -0.09 0.03 0.05 0.08 -0.01 -0.02 -0.03 0.00 16 1 0.03 0.08 -0.05 0.00 -0.02 0.03 0.00 0.01 0.00 17 1 0.04 0.11 -0.03 -0.01 -0.05 0.02 -0.01 -0.01 -0.01 18 1 -0.26 -0.28 -0.15 0.16 0.18 0.09 -0.04 -0.04 -0.02 19 6 0.03 0.07 -0.04 -0.03 0.00 0.09 -0.01 -0.03 0.01 20 1 0.19 -0.25 0.22 0.08 -0.37 0.11 -0.19 0.37 -0.25 21 6 0.04 0.00 -0.14 0.01 0.01 -0.07 -0.02 -0.04 0.00 22 1 -0.22 0.20 0.28 0.37 0.22 -0.11 0.44 0.18 -0.10 28 29 30 A A A Frequencies -- 1067.4322 1069.1430 1070.8389 Red. masses -- 1.4552 1.2884 2.2645 Frc consts -- 0.9769 0.8677 1.5299 IR Inten -- 2.0973 7.8325 10.0725 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.05 0.01 0.00 -0.02 0.05 0.00 -0.09 2 6 -0.01 0.01 -0.05 0.00 0.00 -0.03 -0.02 0.03 -0.12 3 1 0.02 0.11 -0.06 0.02 0.06 -0.03 0.09 0.31 -0.15 4 1 0.03 0.04 -0.04 0.04 0.03 -0.01 0.04 0.01 -0.05 5 6 0.00 0.02 0.02 0.00 0.01 0.01 -0.02 0.04 0.05 6 6 0.02 0.03 0.00 0.00 0.01 0.01 0.05 0.08 0.00 7 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 8 8 0.01 0.00 0.01 0.00 0.00 0.01 0.02 0.00 0.03 9 8 0.05 0.03 0.01 -0.01 0.00 0.00 -0.04 0.02 0.01 10 8 0.02 0.04 0.01 -0.03 0.05 0.02 0.08 0.07 0.01 11 6 -0.11 -0.06 -0.01 0.03 0.00 -0.01 0.09 -0.01 -0.05 12 1 0.31 -0.42 -0.14 -0.07 0.10 0.04 -0.22 0.34 0.16 13 1 0.27 -0.11 -0.10 -0.04 -0.03 0.01 -0.12 -0.14 0.02 14 1 -0.01 0.65 0.21 0.00 -0.13 -0.03 0.01 -0.43 -0.09 15 6 -0.03 -0.05 -0.01 0.09 -0.08 -0.05 -0.12 -0.09 0.00 16 1 0.01 0.03 0.00 0.27 0.59 0.24 -0.13 -0.23 -0.12 17 1 -0.03 -0.02 -0.02 -0.51 -0.33 -0.10 0.19 0.14 0.01 18 1 -0.05 -0.04 -0.01 -0.25 0.04 0.08 0.00 -0.13 -0.08 19 6 -0.01 -0.02 0.04 0.00 -0.01 0.02 -0.02 -0.04 0.09 20 1 0.05 -0.18 0.10 0.01 -0.06 0.03 0.06 -0.28 0.12 21 6 -0.02 -0.03 0.03 -0.01 -0.01 0.02 -0.05 -0.07 0.07 22 1 -0.16 -0.10 0.06 -0.05 -0.04 0.01 -0.21 -0.17 0.08 31 32 33 A A A Frequencies -- 1097.9996 1104.5584 1117.4231 Red. masses -- 1.6344 3.0016 1.9556 Frc consts -- 1.1610 2.1577 1.4387 IR Inten -- 21.3747 15.2002 58.3089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 -0.02 0.09 -0.05 -0.06 -0.01 -0.01 0.00 2 6 0.07 -0.08 0.04 0.00 0.09 0.01 -0.02 0.01 -0.02 3 1 0.34 0.11 -0.16 -0.22 -0.49 0.14 0.05 0.09 -0.04 4 1 -0.04 0.38 -0.26 0.35 0.30 0.07 -0.05 -0.11 0.03 5 6 0.02 0.04 0.01 -0.02 0.05 0.01 0.01 -0.03 -0.02 6 6 0.00 0.02 0.00 0.00 -0.07 -0.03 0.01 0.01 0.00 7 8 -0.01 0.01 -0.02 -0.01 0.03 -0.03 0.01 -0.01 0.03 8 8 0.00 -0.01 0.00 -0.02 0.01 -0.04 0.00 0.00 0.01 9 8 -0.01 0.06 0.05 -0.03 0.15 0.15 -0.05 0.15 -0.05 10 8 0.01 0.03 -0.02 -0.06 -0.10 0.01 0.00 0.00 0.00 11 6 0.01 -0.07 -0.05 0.06 -0.17 -0.12 0.06 -0.17 0.09 12 1 0.01 0.02 0.05 -0.05 0.14 0.17 0.02 -0.40 -0.34 13 1 0.04 -0.13 -0.03 0.04 -0.29 -0.06 -0.18 0.67 0.10 14 1 0.01 0.02 0.05 0.02 -0.06 0.10 0.08 -0.16 -0.32 15 6 0.00 -0.03 0.03 0.07 0.11 0.01 0.00 -0.01 0.00 16 1 0.04 0.08 -0.04 -0.01 -0.07 0.02 0.00 -0.01 0.00 17 1 0.05 0.12 -0.02 0.00 -0.03 0.04 0.00 0.00 0.00 18 1 -0.13 -0.15 -0.08 0.10 0.11 0.04 -0.01 -0.01 0.00 19 6 -0.02 0.01 0.02 0.00 -0.03 0.01 0.01 0.01 0.00 20 1 -0.22 0.29 -0.35 0.03 -0.05 0.07 0.02 -0.03 0.00 21 6 0.01 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.43 0.08 -0.19 -0.31 -0.10 0.12 -0.03 -0.01 0.02 34 35 36 A A A Frequencies -- 1119.3275 1150.7668 1163.0260 Red. masses -- 1.9660 1.6628 1.5942 Frc consts -- 1.4513 1.2973 1.2705 IR Inten -- 46.5669 89.4172 38.3230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.03 -0.03 -0.03 -0.03 -0.08 -0.05 0.07 2 6 0.03 0.00 0.03 0.04 0.04 -0.01 -0.02 0.07 -0.10 3 1 0.17 -0.09 -0.02 -0.15 0.49 -0.09 0.51 0.08 -0.13 4 1 0.05 0.00 0.04 0.60 0.41 0.12 -0.07 -0.46 0.17 5 6 0.01 0.01 -0.01 -0.01 0.05 0.09 0.03 0.00 -0.03 6 6 -0.02 -0.04 -0.01 0.03 -0.01 -0.04 0.02 0.07 -0.01 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 8 8 -0.02 0.01 -0.04 -0.02 0.00 -0.03 0.01 0.00 0.01 9 8 0.00 0.02 0.02 0.00 -0.05 -0.09 0.00 0.00 0.03 10 8 0.09 0.05 0.12 -0.03 -0.07 0.03 -0.03 -0.06 0.01 11 6 0.00 -0.02 -0.01 -0.01 0.04 0.04 -0.01 0.00 -0.02 12 1 0.00 0.01 0.03 0.01 -0.10 -0.13 0.01 0.04 0.05 13 1 0.01 -0.03 -0.01 0.00 0.08 0.01 0.01 -0.05 -0.01 14 1 0.00 0.01 0.02 0.00 -0.03 -0.12 -0.01 0.04 0.06 15 6 -0.10 -0.03 -0.16 0.03 0.06 -0.01 0.03 0.03 0.01 16 1 -0.18 -0.29 0.16 -0.03 -0.07 0.04 0.00 -0.03 0.03 17 1 -0.19 -0.45 0.05 -0.02 -0.09 0.04 -0.02 -0.04 0.02 18 1 0.42 0.47 0.28 0.06 0.06 0.02 -0.03 -0.02 -0.01 19 6 0.01 0.02 -0.02 -0.01 -0.03 0.06 0.03 -0.02 0.03 20 1 -0.04 0.10 -0.09 -0.11 0.10 -0.15 -0.15 0.29 -0.29 21 6 0.01 0.00 -0.01 -0.01 -0.02 0.04 0.05 -0.01 -0.02 22 1 0.05 0.03 0.00 -0.05 -0.07 0.02 -0.40 -0.13 0.18 37 38 39 A A A Frequencies -- 1189.3573 1205.1731 1236.8524 Red. masses -- 2.6639 2.3529 1.0589 Frc consts -- 2.2202 2.0135 0.9544 IR Inten -- 164.4103 18.4695 45.0030 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.06 -0.07 -0.04 0.11 0.00 0.00 0.00 2 6 0.07 -0.05 0.02 0.01 0.07 -0.12 0.00 0.00 0.00 3 1 -0.20 0.11 -0.01 0.34 -0.17 0.00 0.00 -0.02 0.00 4 1 -0.59 -0.05 -0.32 0.39 0.02 0.16 -0.04 -0.02 -0.01 5 6 0.00 -0.02 -0.01 0.02 0.00 -0.02 0.00 0.01 0.01 6 6 0.07 0.26 -0.08 0.02 0.01 -0.01 0.00 0.01 0.00 7 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 10 8 -0.04 -0.15 0.10 -0.02 -0.02 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.01 0.01 12 1 -0.02 0.01 0.00 0.02 0.01 0.03 0.15 0.12 0.32 13 1 -0.03 -0.01 0.01 0.00 0.01 0.00 0.50 0.20 -0.14 14 1 0.00 0.03 0.03 -0.01 0.01 0.04 0.00 -0.12 -0.32 15 6 0.04 0.07 -0.03 0.01 0.01 0.01 -0.03 0.02 0.02 16 1 -0.09 -0.22 0.20 0.01 0.00 0.00 0.08 0.22 -0.14 17 1 -0.08 -0.30 0.10 0.00 0.01 0.01 0.05 -0.30 0.16 18 1 -0.06 0.03 0.01 -0.02 -0.03 -0.02 0.34 -0.23 -0.25 19 6 -0.03 0.00 0.01 0.02 0.14 -0.14 0.00 0.00 0.00 20 1 0.06 -0.17 0.15 0.27 -0.35 0.30 0.00 0.00 0.00 21 6 -0.05 -0.04 0.02 -0.11 -0.12 0.12 0.00 0.00 0.00 22 1 0.27 0.07 -0.09 0.49 0.11 -0.12 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1237.7809 1243.8711 1247.2278 Red. masses -- 1.0571 1.0940 1.0798 Frc consts -- 0.9542 0.9973 0.9897 IR Inten -- 11.9475 10.1073 27.3056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 2 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 3 1 0.00 -0.01 0.00 -0.07 0.16 -0.01 0.03 -0.06 0.01 4 1 0.00 0.00 0.00 0.08 0.04 0.02 0.06 0.02 0.02 5 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 11 6 -0.04 -0.01 0.01 -0.02 0.01 -0.06 0.00 0.00 0.01 12 1 0.11 0.11 0.28 0.52 -0.11 0.33 -0.06 0.00 -0.05 13 1 0.43 0.17 -0.12 -0.16 0.32 0.00 -0.02 -0.04 0.01 14 1 0.01 -0.08 -0.29 -0.11 -0.35 0.54 0.01 0.03 -0.03 15 6 0.04 -0.02 -0.02 0.00 0.00 -0.01 -0.02 0.03 -0.06 16 1 -0.09 -0.26 0.22 -0.01 0.00 0.07 -0.04 0.04 0.67 17 1 -0.01 0.33 -0.17 0.05 -0.02 0.02 0.53 -0.24 0.27 18 1 -0.42 0.25 0.28 -0.03 -0.01 -0.01 -0.26 -0.16 -0.15 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 43 44 45 A A A Frequencies -- 1269.8707 1281.0798 1319.6114 Red. masses -- 2.5886 1.8339 4.9839 Frc consts -- 2.4595 1.7733 5.1134 IR Inten -- 165.7789 23.9012 42.6408 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.16 -0.04 0.06 -0.18 0.06 -0.14 0.26 -0.11 2 6 0.09 0.10 0.01 0.05 0.09 0.03 0.35 0.20 -0.02 3 1 0.08 -0.36 0.03 -0.36 0.76 -0.05 -0.05 -0.05 -0.05 4 1 -0.50 -0.27 -0.14 -0.25 -0.15 -0.03 -0.21 -0.27 -0.06 5 6 -0.02 0.17 0.21 0.00 -0.04 -0.06 0.02 -0.07 -0.08 6 6 -0.05 -0.05 0.02 -0.04 -0.06 0.02 -0.09 -0.12 0.04 7 8 0.00 0.01 -0.01 -0.02 0.04 -0.03 0.02 -0.04 0.03 8 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.05 9 8 -0.01 -0.01 -0.09 0.01 0.00 0.05 0.00 -0.01 0.00 10 8 0.00 0.00 -0.02 0.00 0.01 -0.02 -0.02 -0.02 -0.02 11 6 -0.01 0.03 -0.01 0.01 -0.03 -0.01 0.01 -0.02 0.00 12 1 0.32 -0.30 -0.12 -0.15 0.16 0.08 -0.11 0.16 0.12 13 1 -0.04 -0.07 0.00 -0.01 0.04 0.00 -0.08 0.20 0.01 14 1 -0.07 -0.38 0.09 0.03 0.20 0.00 0.02 0.21 0.08 15 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 16 1 0.02 0.05 0.06 0.02 0.07 0.06 0.11 0.33 0.11 17 1 0.06 0.06 -0.01 0.10 0.03 0.01 0.28 0.22 -0.01 18 1 -0.02 0.04 0.04 0.02 0.02 0.01 0.19 0.16 0.14 19 6 0.00 0.03 -0.01 0.00 0.07 -0.03 -0.01 -0.12 0.10 20 1 0.01 -0.01 0.01 0.04 -0.05 0.02 -0.09 0.03 0.02 21 6 -0.02 -0.03 0.00 -0.01 -0.01 -0.01 -0.11 -0.10 0.08 22 1 0.03 0.02 0.00 0.02 0.02 -0.02 0.08 -0.01 0.06 46 47 48 A A A Frequencies -- 1334.1491 1337.4412 1717.5946 Red. masses -- 1.2414 1.3272 7.0311 Frc consts -- 1.3018 1.3987 12.2212 IR Inten -- 52.1285 95.3705 1.3911 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.03 0.00 -0.01 -0.05 0.03 2 6 -0.04 -0.03 0.00 -0.04 -0.02 0.00 -0.03 -0.04 0.03 3 1 0.00 0.03 0.00 0.07 -0.16 0.02 0.07 0.05 0.01 4 1 0.04 0.05 0.00 0.00 0.03 -0.01 -0.02 0.08 -0.01 5 6 0.00 -0.01 -0.01 -0.01 0.06 0.07 0.02 -0.02 0.03 6 6 0.03 0.05 -0.02 0.01 0.03 -0.01 0.00 0.01 -0.01 7 8 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.02 -0.02 8 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 9 8 0.00 0.01 0.02 0.01 -0.04 -0.06 0.00 0.00 0.00 10 8 -0.03 -0.05 0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 11 6 -0.01 0.02 0.01 0.02 -0.07 -0.03 0.00 0.00 0.00 12 1 0.07 -0.11 -0.09 -0.23 0.38 0.31 0.00 0.00 0.00 13 1 0.06 -0.15 0.00 -0.20 0.52 0.01 0.00 0.00 0.00 14 1 -0.01 -0.14 -0.07 0.05 0.49 0.23 0.00 0.00 0.00 15 6 -0.05 -0.06 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 16 1 0.17 0.51 0.12 0.04 0.13 0.03 0.00 0.00 0.00 17 1 0.41 0.37 -0.04 0.10 0.09 -0.01 0.00 0.00 0.00 18 1 0.36 0.30 0.27 0.09 0.08 0.07 0.00 0.00 0.00 19 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.49 -0.14 0.10 20 1 0.01 -0.01 0.00 0.00 0.00 -0.01 0.40 0.16 -0.18 21 6 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.48 0.15 -0.12 22 1 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.15 0.33 -0.30 49 50 51 A A A Frequencies -- 1810.4415 1822.6379 2674.6308 Red. masses -- 12.6568 12.4733 1.0908 Frc consts -- 24.4424 24.4137 4.5975 IR Inten -- 385.3847 438.9899 92.1510 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 -0.05 -0.05 -0.06 0.00 0.00 0.00 3 1 -0.02 0.12 0.03 0.02 -0.03 -0.01 0.00 0.00 0.00 4 1 -0.03 0.00 -0.01 -0.14 -0.10 0.07 0.00 0.00 0.01 5 6 -0.27 0.58 -0.49 0.02 -0.04 0.05 0.00 0.00 0.00 6 6 0.04 0.01 0.05 0.40 0.03 0.70 0.00 0.00 0.00 7 8 0.17 -0.36 0.35 -0.01 0.03 -0.03 0.00 0.00 0.00 8 8 -0.02 0.00 -0.04 -0.25 0.02 -0.46 0.00 0.00 0.00 9 8 0.01 -0.02 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 0.00 11 6 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.07 -0.03 0.02 12 1 -0.02 -0.03 -0.06 0.00 0.01 0.01 0.29 0.44 -0.33 13 1 0.03 -0.11 -0.02 0.00 0.00 -0.01 -0.04 -0.01 -0.01 14 1 0.00 -0.02 -0.06 0.00 0.00 0.01 0.56 -0.09 0.08 15 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.03 0.02 0.02 16 1 0.00 0.00 0.00 -0.02 -0.04 0.03 0.34 -0.12 0.04 17 1 0.00 0.00 0.00 0.00 -0.06 0.03 0.10 -0.14 -0.33 18 1 -0.01 -0.01 0.00 -0.07 -0.08 -0.04 -0.02 0.01 0.01 19 6 0.03 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.03 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 21 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.03 -0.03 0.02 0.02 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2675.3743 2688.6795 2689.3892 Red. masses -- 1.0909 1.0920 1.0923 Frc consts -- 4.6005 4.6512 4.6546 IR Inten -- 22.1311 6.3090 127.7907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.01 0.01 0.04 0.00 0.00 0.01 4 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 0.02 -0.01 -0.02 0.02 -0.05 -0.03 0.02 -0.06 12 1 -0.18 -0.27 0.20 -0.15 -0.19 0.12 -0.17 -0.21 0.14 13 1 0.03 0.01 0.02 0.13 0.03 0.51 0.14 0.03 0.55 14 1 -0.34 0.05 -0.05 0.33 -0.04 0.01 0.34 -0.04 0.01 15 6 -0.05 0.03 0.04 0.02 -0.03 0.05 -0.02 0.03 -0.05 16 1 0.54 -0.19 0.06 -0.33 0.11 0.00 0.29 -0.10 0.00 17 1 0.16 -0.24 -0.55 0.10 -0.13 -0.24 -0.10 0.13 0.24 18 1 -0.03 0.03 0.00 -0.03 0.39 -0.41 0.03 -0.37 0.38 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2690.8288 2703.2366 2756.3049 Red. masses -- 1.0660 1.0663 1.0219 Frc consts -- 4.5475 4.5907 4.5740 IR Inten -- 50.6252 189.5484 16.4282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.05 -0.01 -0.01 -0.04 0.00 0.00 0.00 2 6 -0.02 0.02 0.03 0.02 -0.02 -0.05 0.00 0.00 0.00 3 1 0.19 0.17 0.73 0.16 0.13 0.59 0.00 0.00 0.00 4 1 0.28 -0.26 -0.49 -0.35 0.33 0.61 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 12 1 0.01 0.02 -0.01 0.01 0.01 -0.01 0.22 0.30 -0.24 13 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.13 0.01 0.49 14 1 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.46 0.05 -0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 16 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.30 0.12 -0.02 17 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.09 -0.12 -0.27 18 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.03 -0.24 0.26 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 0.00 58 59 60 A A A Frequencies -- 2756.7956 2783.1633 2797.5040 Red. masses -- 1.0219 1.0776 1.1025 Frc consts -- 4.5757 4.9180 5.0838 IR Inten -- 31.8944 152.1532 101.9472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.01 4 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.16 0.21 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.09 0.01 0.34 0.00 0.00 -0.01 0.00 0.00 -0.01 14 1 -0.32 0.04 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 15 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.43 -0.16 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 -0.13 0.17 0.39 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.04 0.34 -0.37 0.00 0.00 0.00 0.00 -0.01 0.01 19 6 0.00 0.00 0.00 0.05 0.01 -0.01 -0.07 -0.01 0.02 20 1 0.01 0.00 0.00 -0.57 -0.15 0.17 0.73 0.20 -0.22 21 6 0.00 0.00 0.00 0.03 -0.04 0.04 0.03 -0.04 0.03 22 1 -0.01 0.01 -0.01 -0.36 0.51 -0.47 -0.28 0.40 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 6 and mass 12.00000 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 -- 1640.157781962.689912720.66995 X 0.99630 0.08086 -0.02923 Y -0.07989 0.99626 0.03287 Z 0.03178 -0.03041 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05281 0.04413 0.03184 Rotational constants (GHZ): 1.10035 0.91952 0.66334 Zero-point vibrational energy 413129.3 (Joules/Mol) 98.74028 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.16 46.10 49.20 55.19 97.53 (Kelvin) 137.71 179.44 224.37 261.95 326.17 403.05 416.58 494.89 553.06 657.39 798.32 876.72 947.61 1005.39 1173.18 1204.65 1254.29 1285.71 1351.87 1414.59 1439.95 1495.52 1535.79 1538.26 1540.70 1579.77 1589.21 1607.72 1610.46 1655.69 1673.33 1711.22 1733.97 1779.55 1780.89 1789.65 1794.48 1827.06 1843.19 1898.62 1919.54 1924.28 2471.23 2604.82 2622.37 3848.19 3849.26 3868.41 3869.43 3871.50 3889.35 3965.70 3966.41 4004.35 4024.98 Zero-point correction= 0.157353 (Hartree/Particle) Thermal correction to Energy= 0.170843 Thermal correction to Enthalpy= 0.171787 Thermal correction to Gibbs Free Energy= 0.113891 Sum of electronic and zero-point Energies= -0.048466 Sum of electronic and thermal Energies= -0.034976 Sum of electronic and thermal Enthalpies= -0.034032 Sum of electronic and thermal Free Energies= -0.091928 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.206 45.271 121.854 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.550 Vibrational 105.428 39.309 50.003 Vibration 1 0.593 1.985 6.181 Vibration 2 0.594 1.983 5.699 Vibration 3 0.594 1.983 5.570 Vibration 4 0.594 1.982 5.342 Vibration 5 0.598 1.970 4.217 Vibration 6 0.603 1.952 3.540 Vibration 7 0.610 1.928 3.026 Vibration 8 0.620 1.896 2.598 Vibration 9 0.630 1.864 2.307 Vibration 10 0.650 1.800 1.905 Vibration 11 0.680 1.710 1.533 Vibration 12 0.686 1.693 1.477 Vibration 13 0.723 1.588 1.194 Vibration 14 0.753 1.503 1.022 Vibration 15 0.815 1.346 0.775 Vibration 16 0.910 1.129 0.534 Vibration 17 0.968 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.411152D-52 -52.385997 -120.623217 Total V=0 0.979588D+20 19.991043 46.031078 Vib (Bot) 0.445245D-66 -66.351401 -152.779746 Vib (Bot) 1 0.823983D+01 0.915918 2.108979 Vib (Bot) 2 0.646172D+01 0.810348 1.865896 Vib (Bot) 3 0.605308D+01 0.781976 1.800567 Vib (Bot) 4 0.539480D+01 0.731975 1.685435 Vib (Bot) 5 0.304350D+01 0.483373 1.113007 Vib (Bot) 6 0.214599D+01 0.331628 0.763602 Vib (Bot) 7 0.163674D+01 0.213980 0.492708 Vib (Bot) 8 0.129800D+01 0.113275 0.260824 Vib (Bot) 9 0.110242D+01 0.042345 0.097504 Vib (Bot) 10 0.870043D+00 -0.060459 -0.139212 Vib (Bot) 11 0.686265D+00 -0.163508 -0.376491 Vib (Bot) 12 0.660643D+00 -0.180033 -0.414541 Vib (Bot) 13 0.538473D+00 -0.268836 -0.619018 Vib (Bot) 14 0.468910D+00 -0.328910 -0.757344 Vib (Bot) 15 0.373208D+00 -0.428049 -0.985620 Vib (Bot) 16 0.281509D+00 -0.550508 -1.267592 Vib (Bot) 17 0.242688D+00 -0.614952 -1.415979 Vib (V=0) 0.106082D+07 6.025640 13.874549 Vib (V=0) 1 0.875498D+01 0.942255 2.169623 Vib (V=0) 2 0.698104D+01 0.843920 1.943197 Vib (V=0) 3 0.657369D+01 0.817810 1.883076 Vib (V=0) 4 0.591792D+01 0.772169 1.777985 Vib (V=0) 5 0.358429D+01 0.554404 1.276561 Vib (V=0) 6 0.270347D+01 0.431922 0.994537 Vib (V=0) 7 0.221141D+01 0.344669 0.793630 Vib (V=0) 8 0.189097D+01 0.276685 0.637091 Vib (V=0) 9 0.171050D+01 0.233124 0.536788 Vib (V=0) 10 0.150348D+01 0.177098 0.407783 Vib (V=0) 11 0.134909D+01 0.130042 0.299433 Vib (V=0) 12 0.132852D+01 0.123369 0.284067 Vib (V=0) 13 0.123481D+01 0.091602 0.210921 Vib (V=0) 14 0.118548D+01 0.073893 0.170144 Vib (V=0) 15 0.112393D+01 0.050738 0.116828 Vib (V=0) 16 0.107380D+01 0.030924 0.071204 Vib (V=0) 17 0.105579D+01 0.023576 0.054285 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.105938D+07 6.025053 13.873197 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012810 0.000005279 0.000011548 2 6 -0.000007557 0.000005820 -0.000011485 3 1 -0.000000148 0.000001109 -0.000004156 4 1 0.000000592 -0.000003500 0.000002973 5 6 -0.000013466 -0.000018086 -0.000024013 6 6 -0.000001992 -0.000013028 0.000013010 7 8 0.000001660 0.000004931 0.000008460 8 8 -0.000000934 0.000006109 -0.000001785 9 8 0.000015002 0.000004483 0.000021597 10 8 -0.000003592 -0.000006620 -0.000009469 11 6 -0.000001174 -0.000000248 -0.000012474 12 1 0.000002921 -0.000000413 0.000002439 13 1 -0.000001133 0.000002885 -0.000002512 14 1 -0.000004718 -0.000000817 0.000003669 15 6 -0.000008645 0.000028278 -0.000001470 16 1 0.000007293 -0.000008143 0.000000897 17 1 0.000004216 -0.000003471 0.000003251 18 1 -0.000000624 -0.000002167 -0.000003141 19 6 0.000019646 0.000002480 -0.000003421 20 1 -0.000001059 -0.000004942 0.000001738 21 6 -0.000020742 0.000007452 0.000002194 22 1 0.000001642 -0.000007391 0.000002150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028278 RMS 0.000008940 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017060 RMS 0.000004885 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00012 0.00018 0.00115 0.00158 0.00571 Eigenvalues --- 0.00993 0.01272 0.01452 0.01605 0.02960 Eigenvalues --- 0.03240 0.03554 0.03812 0.03963 0.04279 Eigenvalues --- 0.04986 0.05196 0.05990 0.05998 0.06038 Eigenvalues --- 0.06056 0.06134 0.07924 0.07952 0.08353 Eigenvalues --- 0.11370 0.11410 0.13243 0.13894 0.14244 Eigenvalues --- 0.14261 0.14821 0.14839 0.16316 0.16591 Eigenvalues --- 0.17142 0.21164 0.21284 0.21989 0.23074 Eigenvalues --- 0.25768 0.25892 0.25899 0.26078 0.26306 Eigenvalues --- 0.26325 0.27663 0.27690 0.27727 0.28665 Eigenvalues --- 0.33018 0.36340 0.36723 0.39732 0.42206 Eigenvalues --- 0.49910 0.50305 0.63189 0.91992 0.92523 Angle between quadratic step and forces= 78.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01435449 RMS(Int)= 0.00021239 Iteration 2 RMS(Cart)= 0.00021835 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98483 -0.00002 0.00000 -0.00005 -0.00005 2.98478 R2 2.10376 0.00000 0.00000 0.00001 0.00001 2.10377 R3 2.84729 0.00000 0.00000 -0.00001 -0.00001 2.84728 R4 2.88788 0.00000 0.00000 0.00002 0.00002 2.88789 R5 2.10173 0.00000 0.00000 -0.00001 -0.00001 2.10172 R6 2.84399 0.00000 0.00000 0.00002 0.00002 2.84401 R7 2.88843 0.00000 0.00000 0.00001 0.00001 2.88844 R8 2.28171 0.00000 0.00000 -0.00003 -0.00003 2.28168 R9 2.59702 0.00002 0.00000 0.00011 0.00011 2.59713 R10 2.27706 0.00000 0.00000 0.00001 0.00001 2.27708 R11 2.60545 -0.00001 0.00000 -0.00005 -0.00005 2.60540 R12 2.74756 -0.00001 0.00000 -0.00004 -0.00004 2.74752 R13 2.74549 -0.00001 0.00000 -0.00001 -0.00001 2.74548 R14 2.06855 0.00000 0.00000 -0.00018 -0.00018 2.06837 R15 2.07043 0.00000 0.00000 0.00001 0.00001 2.07045 R16 2.06754 0.00000 0.00000 0.00009 0.00009 2.06763 R17 2.06761 0.00001 0.00000 -0.00006 -0.00006 2.06755 R18 2.06838 0.00000 0.00000 0.00017 0.00017 2.06855 R19 2.07050 0.00000 0.00000 0.00002 0.00002 2.07053 R20 2.01091 0.00000 0.00000 -0.00001 -0.00001 2.01091 R21 2.53605 -0.00002 0.00000 -0.00003 -0.00003 2.53601 R22 2.01265 0.00000 0.00000 -0.00001 -0.00001 2.01264 A1 1.96033 0.00000 0.00000 0.00001 0.00001 1.96034 A2 2.07132 0.00000 0.00000 -0.00005 -0.00005 2.07127 A3 1.49213 0.00000 0.00000 0.00000 0.00000 1.49213 A4 1.88542 0.00000 0.00000 0.00005 0.00005 1.88547 A5 1.99369 0.00000 0.00000 -0.00004 -0.00004 1.99365 A6 2.04080 0.00000 0.00000 0.00001 0.00001 2.04082 A7 1.95863 0.00000 0.00000 0.00005 0.00005 1.95868 A8 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A9 1.49391 0.00000 0.00000 0.00000 0.00000 1.49392 A10 1.89994 0.00000 0.00000 -0.00003 -0.00003 1.89991 A11 1.99653 0.00000 0.00000 0.00008 0.00008 1.99661 A12 2.01427 0.00000 0.00000 -0.00009 -0.00009 2.01419 A13 2.21566 0.00002 0.00000 0.00015 0.00015 2.21581 A14 1.93519 -0.00001 0.00000 -0.00003 -0.00003 1.93515 A15 2.13186 0.00000 0.00000 -0.00013 -0.00013 2.13174 A16 2.25880 -0.00001 0.00000 -0.00008 -0.00008 2.25872 A17 1.89017 0.00000 0.00000 0.00002 0.00002 1.89019 A18 2.13264 0.00001 0.00000 0.00009 0.00009 2.13273 A19 2.03493 0.00000 0.00000 -0.00035 -0.00035 2.03459 A20 2.03846 -0.00002 0.00000 0.00018 0.00018 2.03864 A21 1.92107 0.00000 0.00000 -0.00162 -0.00162 1.91945 A22 1.78656 -0.00001 0.00000 -0.00040 -0.00040 1.78615 A23 1.90359 0.00001 0.00000 0.00199 0.00199 1.90558 A24 1.95698 0.00000 0.00000 -0.00006 -0.00006 1.95692 A25 1.93378 0.00000 0.00000 -0.00008 -0.00008 1.93371 A26 1.95604 0.00000 0.00000 0.00016 0.00016 1.95620 A27 1.90598 0.00001 0.00000 -0.00193 -0.00193 1.90406 A28 1.91838 0.00001 0.00000 0.00182 0.00182 1.92020 A29 1.78778 -0.00001 0.00000 0.00026 0.00026 1.78804 A30 1.93399 0.00000 0.00000 0.00003 0.00003 1.93402 A31 1.95613 -0.00001 0.00000 -0.00028 -0.00028 1.95585 A32 1.95584 0.00000 0.00000 0.00010 0.00010 1.95594 A33 2.24068 0.00000 0.00000 -0.00006 -0.00006 2.24062 A34 1.64983 0.00000 0.00000 0.00000 0.00000 1.64983 A35 2.39267 0.00000 0.00000 0.00007 0.00007 2.39273 A36 1.64730 0.00000 0.00000 0.00000 0.00000 1.64730 A37 2.23800 -0.00001 0.00000 -0.00009 -0.00009 2.23790 A38 2.39781 0.00001 0.00000 0.00010 0.00010 2.39791 D1 -0.00104 0.00000 0.00000 -0.00015 -0.00015 -0.00119 D2 -2.24763 0.00000 0.00000 -0.00015 -0.00015 -2.24778 D3 1.99876 0.00000 0.00000 -0.00005 -0.00005 1.99871 D4 2.22056 0.00000 0.00000 -0.00011 -0.00011 2.22046 D5 -0.02603 0.00000 0.00000 -0.00011 -0.00011 -0.02614 D6 -2.06282 0.00000 0.00000 -0.00001 -0.00001 -2.06283 D7 -1.99720 0.00000 0.00000 -0.00010 -0.00010 -1.99730 D8 2.03939 0.00000 0.00000 -0.00010 -0.00010 2.03929 D9 0.00260 0.00000 0.00000 0.00000 0.00000 0.00260 D10 -2.08826 0.00000 0.00000 0.00002 0.00002 -2.08823 D11 1.08614 0.00000 0.00000 0.00052 0.00052 1.08666 D12 0.16822 0.00000 0.00000 0.00005 0.00005 0.16827 D13 -2.94056 0.00000 0.00000 0.00054 0.00054 -2.94002 D14 2.44580 0.00000 0.00000 0.00004 0.00004 2.44584 D15 -0.66298 0.00000 0.00000 0.00054 0.00054 -0.66244 D16 -3.14132 0.00000 0.00000 0.00005 0.00005 -3.14127 D17 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D18 1.17883 0.00000 0.00000 0.00004 0.00004 1.17887 D19 -1.96600 0.00000 0.00000 0.00000 0.00000 -1.96600 D20 -1.04707 0.00000 0.00000 0.00000 0.00000 -1.04707 D21 2.09129 0.00000 0.00000 -0.00005 -0.00005 2.09124 D22 -2.08486 0.00000 0.00000 -0.00016 -0.00016 -2.08502 D23 1.11707 0.00000 0.00000 -0.00074 -0.00074 1.11633 D24 1.92504 0.00000 0.00000 -0.00020 -0.00020 1.92484 D25 -1.15621 0.00000 0.00000 -0.00078 -0.00078 -1.15699 D26 -0.34731 0.00000 0.00000 -0.00021 -0.00021 -0.34752 D27 2.85462 0.00000 0.00000 -0.00079 -0.00079 2.85383 D28 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D29 3.12718 0.00000 0.00000 -0.00003 -0.00003 3.12715 D30 1.95930 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BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 19:04:54 2018.