Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4120. 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.10526 0.32508 0. H -1.56238 1.25384 -0.06726 C -3.30907 -0.0202 -0.7171 H -3.49306 0.06357 -1.77716 C -1.97427 -0.64887 0.93836 C -4.05701 -0.64866 0.22972 H -1.38409 -0.4355 1.84992 H -4.0945 -0.45398 1.31156 C -5.20959 -1.4854 -0.21312 O -5.40837 -2.02112 -1.27918 O -6.09955 -1.58761 0.83243 C -7.26985 -2.4223 0.62288 H -7.94124 -2.10438 1.42732 H -7.69946 -2.24046 -0.36804 H -6.96959 -3.46906 0.73248 C -2.183 -2.11799 0.84289 O -2.56366 -2.87532 1.70561 O -1.74676 -2.56182 -0.38646 C -1.90242 -3.98137 -0.6618 H -1.14356 -4.16568 -1.42904 H -1.72681 -4.57748 0.2406 H -2.91672 -4.13513 -1.04602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0779 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4431 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3588 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0792 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.3605 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.1067 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4869 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0999 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.4915 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.2095 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3768 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.4527 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.095 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0952 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(16,17) 1.2094 calculate D2E/DX2 analytically ! ! R17 R(16,18) 1.3779 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4544 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0947 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0957 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0955 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 126.5327 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 127.7455 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 104.6011 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 127.7171 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 102.9029 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 128.738 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 118.8192 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 130.5655 calculate D2E/DX2 analytically ! ! A9 A(7,5,16) 108.5561 calculate D2E/DX2 analytically ! ! A10 A(3,6,8) 128.4281 calculate D2E/DX2 analytically ! ! A11 A(3,6,9) 118.5127 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 111.4073 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 129.5793 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 108.4015 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 122.019 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 116.9913 calculate D2E/DX2 analytically ! ! A17 A(11,12,13) 102.7775 calculate D2E/DX2 analytically ! ! A18 A(11,12,14) 110.5558 calculate D2E/DX2 analytically ! ! A19 A(11,12,15) 108.3051 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 112.0849 calculate D2E/DX2 analytically ! ! A21 A(13,12,15) 111.8592 calculate D2E/DX2 analytically ! ! A22 A(14,12,15) 110.9166 calculate D2E/DX2 analytically ! ! A23 A(5,16,17) 128.1019 calculate D2E/DX2 analytically ! ! A24 A(5,16,18) 109.335 calculate D2E/DX2 analytically ! ! A25 A(17,16,18) 122.3012 calculate D2E/DX2 analytically ! ! A26 A(16,18,19) 116.7069 calculate D2E/DX2 analytically ! ! A27 A(18,19,20) 102.8748 calculate D2E/DX2 analytically ! ! A28 A(18,19,21) 110.974 calculate D2E/DX2 analytically ! ! A29 A(18,19,22) 107.6072 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 111.9945 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 111.8626 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 111.1555 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 50.2449 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) -138.371 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -141.1583 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,6) 30.2258 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) 11.7027 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,16) -149.9435 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,7) -156.7073 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,16) 41.6465 calculate D2E/DX2 analytically ! ! D9 D(1,3,6,8) 32.8539 calculate D2E/DX2 analytically ! ! D10 D(1,3,6,9) -163.1526 calculate D2E/DX2 analytically ! ! D11 D(4,3,6,8) -155.8848 calculate D2E/DX2 analytically ! ! D12 D(4,3,6,9) 8.1088 calculate D2E/DX2 analytically ! ! D13 D(1,5,16,17) -148.5237 calculate D2E/DX2 analytically ! ! D14 D(1,5,16,18) 37.3201 calculate D2E/DX2 analytically ! ! D15 D(7,5,16,17) 48.3949 calculate D2E/DX2 analytically ! ! D16 D(7,5,16,18) -125.7613 calculate D2E/DX2 analytically ! ! D17 D(3,6,9,10) 23.1793 calculate D2E/DX2 analytically ! ! D18 D(3,6,9,11) -156.9954 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,10) -170.237 calculate D2E/DX2 analytically ! ! D20 D(8,6,9,11) 9.5883 calculate D2E/DX2 analytically ! ! D21 D(6,9,11,12) -177.1219 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,12) 2.7193 calculate D2E/DX2 analytically ! ! D23 D(9,11,12,13) -163.2886 calculate D2E/DX2 analytically ! ! D24 D(9,11,12,14) -43.5011 calculate D2E/DX2 analytically ! ! D25 D(9,11,12,15) 78.2117 calculate D2E/DX2 analytically ! ! D26 D(5,16,18,19) -178.7884 calculate D2E/DX2 analytically ! ! D27 D(17,16,18,19) 6.6508 calculate D2E/DX2 analytically ! ! D28 D(16,18,19,20) -156.5319 calculate D2E/DX2 analytically ! ! D29 D(16,18,19,21) -36.5944 calculate D2E/DX2 analytically ! ! D30 D(16,18,19,22) 85.2195 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 93 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.105263 0.325077 0.000000 2 1 0 -1.562378 1.253837 -0.067263 3 6 0 -3.309070 -0.020201 -0.717100 4 1 0 -3.493064 0.063567 -1.777161 5 6 0 -1.974267 -0.648871 0.938364 6 6 0 -4.057011 -0.648656 0.229720 7 1 0 -1.384089 -0.435505 1.849921 8 1 0 -4.094498 -0.453979 1.311563 9 6 0 -5.209593 -1.485401 -0.213117 10 8 0 -5.408373 -2.021121 -1.279177 11 8 0 -6.099546 -1.587607 0.832426 12 6 0 -7.269853 -2.422300 0.622877 13 1 0 -7.941240 -2.104382 1.427323 14 1 0 -7.699459 -2.240459 -0.368038 15 1 0 -6.969589 -3.469057 0.732483 16 6 0 -2.183000 -2.117988 0.842888 17 8 0 -2.563664 -2.875323 1.705606 18 8 0 -1.746760 -2.561816 -0.386458 19 6 0 -1.902415 -3.981375 -0.661804 20 1 0 -1.143562 -4.165681 -1.429035 21 1 0 -1.726808 -4.577476 0.240604 22 1 0 -2.916716 -4.135128 -1.046019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077888 0.000000 3 C 1.443122 2.257519 0.000000 4 H 2.269952 2.840430 1.079166 0.000000 5 C 1.358772 2.191172 2.217541 3.191925 0.000000 6 C 2.193228 3.151329 1.360456 2.202923 2.200000 7 H 2.126214 2.561495 3.235371 4.225230 1.106694 8 H 2.506827 3.351034 2.218228 3.189011 2.161629 9 C 3.600016 4.563647 2.452101 2.791417 3.534547 10 O 4.248703 5.194782 2.954096 2.874425 4.312035 11 O 4.506172 5.428548 3.555917 4.041048 4.232065 12 C 5.882945 6.823895 4.822180 5.118970 5.593551 13 H 6.480598 7.362153 5.513561 5.895336 6.161360 14 H 6.165424 7.068545 4.932231 4.998792 6.084214 15 H 6.212379 7.223798 5.234052 5.555535 5.740129 16 C 2.585550 3.547217 2.846455 3.652411 1.486940 17 O 3.655377 4.603868 3.817965 4.650863 2.427579 18 O 2.934625 3.833418 3.001657 3.446196 2.338006 19 C 4.361727 5.279825 4.203883 4.487287 3.697470 20 H 4.809773 5.603660 4.730886 4.850556 4.320023 21 H 4.923022 5.841749 4.918283 5.360067 3.997755 22 H 4.652531 5.642086 4.146656 4.300673 4.120676 6 7 8 9 10 6 C 0.000000 7 H 3.132890 0.000000 8 H 1.099858 2.763420 0.000000 9 C 1.491540 4.471341 2.152189 0.000000 10 O 2.446755 5.338567 3.300627 1.209543 0.000000 11 O 2.327409 4.959654 2.352637 1.376816 2.263741 12 C 3.690900 6.332078 3.798876 2.412745 2.691442 13 H 4.317479 6.779378 4.187440 3.245932 3.707761 14 H 4.019773 6.932611 4.359853 2.606443 2.475350 15 H 4.085406 6.453597 4.206207 2.815428 2.929281 16 C 2.459030 2.117339 2.577287 3.267350 3.862069 17 O 3.060453 2.713842 2.891648 3.551665 4.210815 18 O 3.062208 3.107108 3.583033 3.630417 3.807454 19 C 4.067446 4.376142 4.598035 4.167569 4.063925 20 H 4.858921 4.972285 5.476827 5.019459 4.776003 21 H 4.567887 4.456824 4.874027 4.679378 4.732717 22 H 3.883719 4.941925 4.527275 3.601675 3.275934 11 12 13 14 15 11 O 0.000000 12 C 1.452667 0.000000 13 H 2.003196 1.094973 0.000000 14 H 2.104056 1.095235 1.816672 0.000000 15 H 2.075287 1.094473 1.813628 1.803693 0.000000 16 C 3.952309 5.100694 5.787839 5.649129 4.974838 17 O 3.863045 4.850335 5.439680 5.574894 4.551007 18 O 4.624014 5.616296 6.470752 5.961395 5.417846 19 C 5.057545 5.735025 6.659952 6.059934 5.280413 20 H 6.026811 6.691873 7.656119 6.914621 6.253002 21 H 5.330141 5.959552 6.792913 6.442411 5.381198 22 H 4.488744 4.966769 5.957113 5.188840 4.475768 16 17 18 19 20 16 C 0.000000 17 O 1.209439 0.000000 18 O 1.377890 2.267675 0.000000 19 C 2.411439 2.695409 1.454370 0.000000 20 H 3.230342 3.675281 2.005791 1.094747 0.000000 21 H 2.572924 2.396640 2.111040 1.095680 1.815887 22 H 2.859224 3.046834 2.068605 1.095476 1.814307 21 22 21 H 0.000000 22 H 1.807471 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600748 2.087627 -0.156717 2 1 0 2.143633 3.016387 -0.223980 3 6 0 0.396941 1.742349 -0.873817 4 1 0 0.212947 1.826117 -1.933878 5 6 0 1.731744 1.113679 0.781647 6 6 0 -0.351000 1.113894 0.073003 7 1 0 2.321922 1.327045 1.693204 8 1 0 -0.388487 1.308571 1.154846 9 6 0 -1.503582 0.277149 -0.369834 10 8 0 -1.702362 -0.258571 -1.435894 11 8 0 -2.393535 0.174943 0.675709 12 6 0 -3.563842 -0.659750 0.466160 13 1 0 -4.235229 -0.341832 1.270606 14 1 0 -3.993448 -0.477909 -0.524755 15 1 0 -3.263578 -1.706507 0.575766 16 6 0 1.523011 -0.355438 0.686171 17 8 0 1.142347 -1.112773 1.548889 18 8 0 1.959251 -0.799266 -0.543175 19 6 0 1.803596 -2.218825 -0.818521 20 1 0 2.562449 -2.403131 -1.585752 21 1 0 1.979203 -2.814926 0.083887 22 1 0 0.789295 -2.372578 -1.202736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3030374 0.6871827 0.5883578 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.024975505776 3.945042753055 -0.296152042392 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 H2 Shell 2 S 6 bf 5 - 5 4.050879659378 5.700144689880 -0.423260691268 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 C3 Shell 3 SP 6 bf 6 - 9 0.750109891284 3.292562129178 -1.651274652284 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 H4 Shell 4 S 6 bf 10 - 10 0.402411637600 3.450860743923 -3.654499626437 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 3.272521879478 2.104547739721 1.477098930567 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 -0.663293885391 2.104954438861 0.137955844855 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 H7 Shell 7 S 6 bf 19 - 19 4.387796710932 2.507750930170 3.199692015082 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 H8 Shell 8 S 6 bf 20 - 20 -0.734134010796 2.472840660577 2.182342833634 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 C9 Shell 9 SP 6 bf 21 - 24 -2.841358375008 0.523735771597 -0.698884806654 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 O10 Shell 10 SP 6 bf 25 - 28 -3.216998240654 -0.488628273370 -2.713446247878 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 O11 Shell 11 SP 6 bf 29 - 32 -4.523125836171 0.330594596807 1.276905123502 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 C12 Shell 12 SP 6 bf 33 - 36 -6.734685721091 -1.246746348960 0.880914902082 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 H13 Shell 13 S 6 bf 37 - 37 -8.003423217989 -0.645968264717 2.401097530777 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 38 - 38 -7.546523370512 -0.903116575068 -0.991643068887 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 H15 Shell 15 S 6 bf 39 - 39 -6.167269198592 -3.224830465464 1.088040224603 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 C16 Shell 16 SP 6 bf 40 - 43 2.878073386773 -0.671681006554 1.296675438304 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 O17 Shell 17 SP 6 bf 44 - 47 2.158722529758 -2.102836672829 2.926976188215 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 O18 Shell 18 SP 6 bf 48 - 51 3.702447428035 -1.510394462122 -1.026451824255 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 C19 Shell 19 SP 6 bf 52 - 55 3.408301828720 -4.192972171102 -1.546780356040 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 56 - 56 4.842326137733 -4.541260184413 -2.996636826700 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 H21 Shell 21 S 6 bf 57 - 57 3.740150848958 -5.319439843043 0.158523624085 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 H22 Shell 22 S 6 bf 58 - 58 1.491550692287 -4.483523034504 -2.272841482187 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 426.6219429106 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) = -0.160905300226 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.24D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.96D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.76D-04 Max=4.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.30D-04 Max=1.54D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.19D-05 Max=4.24D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.31D-06 Max=5.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.17D-06 Max=1.11D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=2.29D-07 Max=2.09D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 25 RMS=4.22D-08 Max=4.76D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=7.71D-09 Max=1.06D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=5.21D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18406 -1.17928 -1.13815 -1.12051 -1.11679 Alpha occ. eigenvalues -- -0.99541 -0.96259 -0.91699 -0.87028 -0.80771 Alpha occ. eigenvalues -- -0.75104 -0.70964 -0.67384 -0.64072 -0.63089 Alpha occ. eigenvalues -- -0.61581 -0.60714 -0.60352 -0.57875 -0.55240 Alpha occ. eigenvalues -- -0.53878 -0.52760 -0.52245 -0.51886 -0.49212 Alpha occ. eigenvalues -- -0.48030 -0.47471 -0.42923 -0.41608 -0.41563 Alpha occ. eigenvalues -- -0.40775 -0.39801 -0.38849 Alpha virt. eigenvalues -- -0.04186 -0.00502 0.03105 0.04326 0.04681 Alpha virt. eigenvalues -- 0.05428 0.10235 0.10495 0.12512 0.12833 Alpha virt. eigenvalues -- 0.13399 0.15335 0.16302 0.16827 0.17450 Alpha virt. eigenvalues -- 0.18286 0.18814 0.19146 0.19317 0.19502 Alpha virt. eigenvalues -- 0.19521 0.19646 0.20525 0.20962 0.21085 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18406 -1.17928 -1.13815 -1.12051 -1.11679 1 1 C 1S 0.08222 0.00468 0.40676 0.04078 -0.17857 2 1PX -0.02826 -0.00641 -0.10162 -0.00731 0.05322 3 1PY -0.04322 0.00175 -0.11957 -0.01309 0.03969 4 1PZ 0.01312 -0.00452 0.03298 0.00867 -0.01724 5 2 H 1S 0.01728 0.00141 0.11579 0.01174 -0.05364 6 3 C 1S 0.10190 0.04327 0.39603 0.02002 -0.18560 7 1PX -0.00165 -0.02785 0.04960 0.00857 -0.01336 8 1PY -0.02792 -0.01908 -0.04126 0.00176 0.01396 9 1PZ 0.04179 0.00366 0.14573 0.02189 -0.06970 10 4 H 1S 0.02948 0.02222 0.11049 -0.00179 -0.05160 11 5 C 1S 0.15828 -0.03222 0.34018 0.04254 -0.14613 12 1PX -0.03193 0.00096 -0.06045 -0.00766 0.04105 13 1PY -0.07999 0.03618 0.06385 0.00516 -0.04772 14 1PZ -0.01104 -0.00994 -0.13397 -0.01385 0.01439 15 6 C 1S 0.13357 0.09203 0.31891 0.06725 -0.16973 16 1PX 0.01597 -0.06211 0.12637 -0.02754 -0.04653 17 1PY -0.01910 -0.04040 0.06525 -0.00574 -0.03098 18 1PZ -0.01969 -0.05248 -0.05824 0.03676 0.01812 19 7 H 1S 0.05606 -0.01574 0.09075 0.01212 -0.05369 20 8 H 1S 0.05770 0.01670 0.12400 0.04965 -0.07480 21 9 C 1S 0.20006 0.46006 0.00627 0.08073 -0.02968 22 1PX -0.01218 -0.09358 0.10304 -0.13832 -0.03446 23 1PY -0.03810 -0.13018 0.06748 0.05056 -0.03817 24 1PZ -0.06640 -0.20217 0.01351 0.33706 -0.03943 25 10 O 1S 0.22203 0.60320 -0.07453 -0.35336 0.05858 26 1PX 0.02054 0.03784 0.02232 -0.06268 -0.00539 27 1PY 0.05375 0.13433 0.00276 -0.05711 -0.00047 28 1PZ 0.10913 0.28050 -0.02848 -0.05066 0.01084 29 11 O 1S 0.08832 0.23594 -0.13692 0.75219 -0.01539 30 1PX 0.02170 0.02925 0.02937 -0.00407 -0.02023 31 1PY -0.01124 -0.04105 0.03329 -0.06905 -0.01104 32 1PZ -0.05482 -0.14192 0.03548 -0.14703 0.00293 33 12 C 1S 0.02951 0.09450 -0.06899 0.23880 0.01197 34 1PX 0.02172 0.06133 -0.03323 0.14183 0.00098 35 1PY 0.00993 0.03008 -0.02090 0.09341 0.00061 36 1PZ -0.00917 -0.02355 0.00145 0.00875 -0.00049 37 13 H 1S 0.00633 0.02310 -0.02337 0.08246 0.00462 38 14 H 1S 0.01653 0.05013 -0.02799 0.08565 0.00552 39 15 H 1S 0.01259 0.03875 -0.02580 0.08581 0.00486 40 16 C 1S 0.47913 -0.18426 0.06048 0.01109 0.03671 41 1PX -0.06548 0.02417 0.06530 0.01217 0.11039 42 1PY -0.16952 0.08596 0.17493 0.02275 -0.08404 43 1PZ 0.12407 -0.06515 -0.20488 -0.03777 -0.28365 44 17 O 1S 0.56711 -0.25054 -0.32028 -0.05437 -0.23329 45 1PX 0.09735 -0.04331 -0.03284 -0.00544 -0.00337 46 1PY 0.18360 -0.07565 -0.04981 -0.00892 -0.08915 47 1PZ -0.22671 0.09438 0.05538 0.00759 -0.00003 48 18 O 1S 0.24381 -0.08826 0.24457 0.06047 0.72287 49 1PX -0.06279 0.02128 -0.03069 -0.00582 -0.06270 50 1PY -0.02690 0.01697 0.04571 0.00171 -0.12635 51 1PZ 0.13871 -0.05261 0.05621 0.01184 0.10251 52 19 C 1S 0.08817 -0.03555 0.02534 0.01208 0.26315 53 1PX -0.00678 0.00137 0.00075 0.00105 0.01204 54 1PY 0.05576 -0.02148 0.03939 0.01151 0.16504 55 1PZ 0.04353 -0.01783 0.00764 0.00299 0.04892 56 20 H 1S 0.02123 -0.00881 0.00720 0.00401 0.09259 57 21 H 1S 0.04919 -0.02033 0.00344 0.00360 0.09675 58 22 H 1S 0.03506 -0.01192 0.00907 0.00342 0.09447 6 7 8 9 10 O O O O O Eigenvalues -- -0.99541 -0.96259 -0.91699 -0.87028 -0.80771 1 1 C 1S -0.18054 0.18794 -0.24022 -0.26759 0.24453 2 1PX -0.06872 -0.07754 -0.11577 0.05850 0.15328 3 1PY 0.05555 0.04035 0.02851 -0.09372 0.06358 4 1PZ -0.07574 -0.05926 -0.13250 0.12966 0.13992 5 2 H 1S -0.07374 0.08446 -0.12377 -0.15427 0.18316 6 3 C 1S 0.14753 0.24105 0.23852 -0.22006 -0.26473 7 1PX -0.14455 0.04574 -0.13998 -0.14339 0.05862 8 1PY -0.05645 0.03564 -0.06441 -0.10564 0.03374 9 1PZ 0.01958 0.02420 -0.00546 0.04637 0.06636 10 4 H 1S 0.06730 0.09507 0.12005 -0.11602 -0.16215 11 5 C 1S -0.30271 -0.13697 -0.31396 0.24451 0.06977 12 1PX -0.04295 -0.02809 -0.05810 0.00133 0.06041 13 1PY 0.01607 0.17225 -0.10785 -0.17239 0.27081 14 1PZ 0.03440 -0.04123 0.00403 0.11475 -0.02706 15 6 C 1S 0.37067 -0.00527 0.24819 0.21821 0.03954 16 1PX -0.13033 0.10677 0.01871 -0.08569 -0.17999 17 1PY -0.03596 0.10161 0.04012 -0.09609 -0.10873 18 1PZ -0.05962 -0.06856 -0.11710 0.06761 0.10692 19 7 H 1S -0.12695 -0.06574 -0.16309 0.13970 0.06715 20 8 H 1S 0.12892 -0.03166 0.04678 0.13033 0.06341 21 9 C 1S 0.28950 -0.15673 -0.00702 0.12654 0.24495 22 1PX 0.12240 -0.00147 0.12997 0.13606 0.04627 23 1PY 0.14901 -0.03087 0.07061 0.07024 0.04741 24 1PZ 0.16481 -0.09978 -0.05010 0.02298 0.08380 25 10 O 1S -0.18690 0.05716 -0.06375 -0.10506 -0.17699 26 1PX 0.04608 -0.00902 0.03310 0.04140 0.01236 27 1PY 0.04383 -0.01670 0.01972 0.02740 0.04599 28 1PZ 0.03321 -0.03778 -0.02214 0.03125 0.11620 29 11 O 1S -0.01005 -0.03347 -0.14110 -0.19883 -0.24833 30 1PX 0.26825 -0.20770 -0.16817 -0.02638 0.12992 31 1PY 0.14013 -0.10058 -0.08011 -0.02920 0.01757 32 1PZ -0.06551 0.05952 0.05172 -0.00429 -0.12490 33 12 C 1S -0.33611 0.30621 0.37255 0.27741 0.20179 34 1PX -0.02371 -0.00111 -0.04928 -0.08313 -0.12043 35 1PY -0.02590 0.00975 -0.02314 -0.05938 -0.10659 36 1PZ -0.02191 0.02046 0.01642 -0.00764 -0.06038 37 13 H 1S -0.15259 0.14559 0.18675 0.14285 0.09523 38 14 H 1S -0.13721 0.12776 0.16628 0.14055 0.13928 39 15 H 1S -0.14007 0.13218 0.17270 0.14453 0.12948 40 16 C 1S -0.17492 -0.26047 0.02116 0.17306 -0.23531 41 1PX -0.06396 -0.07758 -0.00281 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0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.181234 0.000000 0.000000 0.000000 20 H 0.000000 0.844055 0.000000 0.000000 21 H 0.000000 0.000000 0.843712 0.000000 22 H 0.000000 0.000000 0.000000 0.846977 Mulliken charges: 1 1 C -0.080565 2 H 0.169886 3 C -0.029103 4 H 0.178779 5 C -0.268046 6 C -0.301309 7 H 0.180722 8 H 0.215024 9 C 0.614296 10 O -0.512184 11 O -0.426629 12 C -0.178047 13 H 0.156498 14 H 0.152357 15 H 0.147820 16 C 0.636163 17 O -0.514182 18 O -0.425501 19 C -0.181234 20 H 0.155945 21 H 0.156288 22 H 0.153023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089321 3 C 0.149676 5 C -0.087324 6 C -0.086285 9 C 0.614296 10 O -0.512184 11 O -0.426629 12 C 0.278627 16 C 0.636163 17 O -0.514182 18 O -0.425501 19 C 0.284021 APT charges: 1 1 C -0.080565 2 H 0.169886 3 C -0.029103 4 H 0.178779 5 C -0.268046 6 C -0.301309 7 H 0.180722 8 H 0.215024 9 C 0.614296 10 O -0.512184 11 O -0.426629 12 C -0.178047 13 H 0.156498 14 H 0.152357 15 H 0.147820 16 C 0.636163 17 O -0.514182 18 O -0.425501 19 C -0.181234 20 H 0.155945 21 H 0.156288 22 H 0.153023 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.089321 3 C 0.149676 5 C -0.087324 6 C -0.086285 9 C 0.614296 10 O -0.512184 11 O -0.426629 12 C 0.278627 16 C 0.636163 17 O -0.514182 18 O -0.425501 19 C 0.284021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6005 Y= 1.7614 Z= -0.3575 Tot= 1.8950 N-N= 4.266219429106D+02 E-N=-7.686194277374D+02 KE=-3.961524027472D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184062 -0.997170 2 O -1.179277 -0.975895 3 O -1.138151 -1.065493 4 O -1.120512 -0.919046 5 O -1.116789 -0.950012 6 O -0.995412 -0.943577 7 O -0.962595 -0.908221 8 O -0.916989 -0.897587 9 O -0.870278 -0.846249 10 O -0.807708 -0.748497 11 O -0.751044 -0.672399 12 O -0.709637 -0.665744 13 O -0.673843 -0.582230 14 O -0.640717 -0.550519 15 O -0.630892 -0.533165 16 O -0.615809 -0.494352 17 O -0.607135 -0.513892 18 O -0.603522 -0.514398 19 O -0.578750 -0.514513 20 O -0.552395 -0.505987 21 O -0.538778 -0.494171 22 O -0.527603 -0.464537 23 O -0.522446 -0.460486 24 O -0.518856 -0.461252 25 O -0.492119 -0.449090 26 O -0.480304 -0.403555 27 O -0.474706 -0.392102 28 O -0.429232 -0.348054 29 O -0.416079 -0.288485 30 O -0.415625 -0.285657 31 O -0.407746 -0.267060 32 O -0.398012 -0.336564 33 O -0.388489 -0.357660 34 V -0.041863 -0.302700 35 V -0.005025 -0.269387 36 V 0.031052 -0.214670 37 V 0.043256 -0.214821 38 V 0.046812 -0.197392 39 V 0.054285 -0.204670 40 V 0.102350 -0.191214 41 V 0.104954 -0.185277 42 V 0.125119 -0.139408 43 V 0.128332 -0.110465 44 V 0.133990 -0.153348 45 V 0.153346 -0.158784 46 V 0.163018 -0.128658 47 V 0.168269 -0.183454 48 V 0.174502 -0.172525 49 V 0.182860 -0.234140 50 V 0.188137 -0.247405 51 V 0.191461 -0.219535 52 V 0.193168 -0.246407 53 V 0.195017 -0.248662 54 V 0.195215 -0.231044 55 V 0.196458 -0.242021 56 V 0.205254 -0.252057 57 V 0.209619 -0.260058 58 V 0.210852 -0.273241 Total kinetic energy from orbitals=-3.961524027472D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.647 15.918 55.595 -9.242 -8.604 77.558 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001572 -0.000001582 -0.000000714 2 1 -0.000000694 0.000000276 -0.000000729 3 6 0.000003688 0.000000968 -0.000000246 4 1 -0.000000366 0.000000673 -0.000000319 5 6 0.063895019 -0.000005265 0.021740343 6 6 -0.063895815 0.000004096 -0.021739090 7 1 -0.000000325 -0.000000459 -0.000000529 8 1 -0.000000099 0.000000970 0.000000008 9 6 -0.000000047 0.000000205 0.000000760 10 8 0.000000201 0.000000937 -0.000000379 11 8 0.000000869 0.000001269 0.000001248 12 6 0.000000153 -0.000002553 -0.000001058 13 1 0.000000279 0.000000532 0.000000048 14 1 -0.000000773 -0.000000022 -0.000000202 15 1 -0.000000532 0.000000480 0.000000095 16 6 -0.000001949 -0.000002369 0.000007077 17 8 0.000000953 0.000002686 -0.000003544 18 8 0.000001112 -0.000000511 -0.000002179 19 6 -0.000000530 0.000000252 0.000001154 20 1 -0.000000116 -0.000000341 -0.000000767 21 1 0.000000404 0.000000193 -0.000000482 22 1 0.000000141 -0.000000434 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.063895815 RMS 0.011748939 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.105836921 RMS 0.021830179 Search for a saddle point. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00454 0.00023 0.00058 0.00071 0.00534 Eigenvalues --- 0.01025 0.01360 0.01578 0.02240 0.02688 Eigenvalues --- 0.02948 0.04632 0.04843 0.05353 0.05679 Eigenvalues --- 0.06015 0.06025 0.06054 0.06081 0.08940 Eigenvalues --- 0.09261 0.10996 0.11188 0.11383 0.11412 Eigenvalues --- 0.12993 0.13102 0.14067 0.14246 0.14319 Eigenvalues --- 0.14639 0.14945 0.15003 0.17600 0.18125 Eigenvalues --- 0.21514 0.21895 0.24283 0.25878 0.25908 Eigenvalues --- 0.25992 0.26224 0.26276 0.26593 0.27109 Eigenvalues --- 0.27691 0.27715 0.30716 0.36183 0.36371 Eigenvalues --- 0.38574 0.39491 0.40923 0.48869 0.50657 Eigenvalues --- 0.51392 0.70430 0.90997 0.91044 1.01507 Eigenvectors required to have negative eigenvalues: D9 D8 D11 D6 D10 1 -0.40668 -0.37914 -0.37272 -0.36663 -0.23969 D7 D14 D5 D13 D12 1 -0.23739 0.23075 -0.22487 0.21322 -0.20573 RFO step: Lambda0=3.766285255D-02 Lambda=-6.19287972D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17482045 RMS(Int)= 0.03758828 Iteration 2 RMS(Cart)= 0.11625465 RMS(Int)= 0.00352969 Iteration 3 RMS(Cart)= 0.00423604 RMS(Int)= 0.00080906 Iteration 4 RMS(Cart)= 0.00000760 RMS(Int)= 0.00080906 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03691 0.00000 0.00000 0.00452 0.00452 2.04144 R2 2.72711 0.06410 0.00000 0.00391 0.00391 2.73102 R3 2.56771 0.02118 0.00000 0.02539 0.02539 2.59309 R4 2.03933 0.00000 0.00000 0.00503 0.00503 2.04436 R5 2.57089 0.02000 0.00000 0.02012 0.02012 2.59101 R6 2.09135 0.00000 0.00000 -0.01313 -0.01313 2.07822 R7 2.80991 0.00000 0.00000 -0.02000 -0.02000 2.78991 R8 2.07843 0.00000 0.00000 -0.01321 -0.01321 2.06522 R9 2.81860 0.00000 0.00000 -0.01118 -0.01118 2.80743 R10 2.28570 0.00000 0.00000 -0.00095 -0.00095 2.28476 R11 2.60181 0.00000 0.00000 0.00190 0.00190 2.60371 R12 2.74514 0.00000 0.00000 0.00023 0.00023 2.74537 R13 2.06920 0.00000 0.00000 -0.00024 -0.00024 2.06896 R14 2.06969 0.00000 0.00000 0.00008 0.00008 2.06977 R15 2.06826 0.00000 0.00000 0.00040 0.00040 2.06865 R16 2.28551 0.00000 0.00000 0.00045 0.00045 2.28596 R17 2.60383 0.00000 0.00000 0.00092 0.00092 2.60475 R18 2.74836 0.00000 0.00000 0.00069 0.00069 2.74905 R19 2.06877 0.00000 0.00000 -0.00074 -0.00074 2.06803 R20 2.07053 0.00000 0.00000 -0.00029 -0.00029 2.07024 R21 2.07015 0.00000 0.00000 0.00165 0.00165 2.07180 A1 2.20841 -0.05268 0.00000 -0.01570 -0.01560 2.19281 A2 2.22958 -0.04875 0.00000 -0.07898 -0.07904 2.15054 A3 1.82563 0.10543 0.00000 0.09605 0.09607 1.92171 A4 2.22908 -0.05310 0.00000 -0.03941 -0.03952 2.18957 A5 1.79599 0.10584 0.00000 0.11143 0.11134 1.90734 A6 2.24690 -0.05002 0.00000 -0.07638 -0.07644 2.17046 A7 2.07379 0.00000 0.00000 0.02268 0.02156 2.09535 A8 2.27880 0.00000 0.00000 -0.09793 -0.09911 2.17969 A9 1.89466 0.00000 0.00000 0.05469 0.05339 1.94805 A10 2.24149 0.00000 0.00000 -0.09210 -0.09320 2.14829 A11 2.06844 0.00000 0.00000 0.02978 0.02769 2.09612 A12 1.94442 0.00000 0.00000 0.03527 0.03238 1.97680 A13 2.26159 0.00000 0.00000 -0.00006 -0.00007 2.26151 A14 1.89196 0.00000 0.00000 -0.00125 -0.00127 1.89069 A15 2.12963 0.00000 0.00000 0.00128 0.00126 2.13090 A16 2.04188 0.00000 0.00000 0.00079 0.00079 2.04267 A17 1.79381 0.00000 0.00000 0.00098 0.00098 1.79478 A18 1.92956 0.00000 0.00000 -0.00026 -0.00026 1.92930 A19 1.89028 0.00000 0.00000 -0.00122 -0.00122 1.88906 A20 1.95625 0.00000 0.00000 0.00001 0.00001 1.95626 A21 1.95231 0.00000 0.00000 0.00022 0.00022 1.95254 A22 1.93586 0.00000 0.00000 0.00025 0.00025 1.93611 A23 2.23580 0.00000 0.00000 0.00358 0.00350 2.23930 A24 1.90826 0.00000 0.00000 -0.00090 -0.00097 1.90728 A25 2.13456 0.00000 0.00000 -0.00066 -0.00074 2.13382 A26 2.03692 0.00000 0.00000 -0.00142 -0.00142 2.03550 A27 1.79550 0.00000 0.00000 0.00038 0.00038 1.79589 A28 1.93686 0.00000 0.00000 -0.00030 -0.00030 1.93656 A29 1.87810 0.00000 0.00000 -0.00384 -0.00384 1.87426 A30 1.95467 0.00000 0.00000 0.00069 0.00069 1.95537 A31 1.95237 0.00000 0.00000 0.00116 0.00116 1.95353 A32 1.94003 0.00000 0.00000 0.00157 0.00156 1.94159 D1 0.87694 -0.00427 0.00000 -0.15112 -0.15131 0.72563 D2 -2.41503 0.01214 0.00000 -0.18464 -0.18500 -2.60003 D3 -2.46368 0.01330 0.00000 -0.15174 -0.15138 -2.61505 D4 0.52754 0.02971 0.00000 -0.18526 -0.18507 0.34247 D5 0.20425 0.00880 0.00000 0.24672 0.24675 0.45100 D6 -2.61701 0.00880 0.00000 0.32386 0.32325 -2.29375 D7 -2.73506 -0.00880 0.00000 0.23719 0.23780 -2.49726 D8 0.72687 -0.00880 0.00000 0.31434 0.31430 1.04117 D9 0.57341 -0.00825 0.00000 0.38481 0.38257 0.95598 D10 -2.84755 -0.00825 0.00000 0.26372 0.26578 -2.58177 D11 -2.72070 0.00825 0.00000 0.35554 0.35348 -2.36722 D12 0.14152 0.00825 0.00000 0.23445 0.23669 0.37822 D13 -2.59223 0.00000 0.00000 -0.25436 -0.25449 -2.84672 D14 0.65136 0.00000 0.00000 -0.27670 -0.27686 0.37450 D15 0.84465 0.00000 0.00000 -0.18184 -0.18168 0.66297 D16 -2.19495 0.00000 0.00000 -0.20418 -0.20405 -2.39899 D17 0.40455 0.00000 0.00000 0.10208 0.10409 0.50865 D18 -2.74009 0.00000 0.00000 0.09091 0.09293 -2.64716 D19 -2.97120 0.00000 0.00000 -0.01934 -0.02136 -2.99255 D20 0.16735 0.00000 0.00000 -0.03051 -0.03252 0.13482 D21 -3.09136 0.00000 0.00000 0.03106 0.03106 -3.06030 D22 0.04746 0.00000 0.00000 0.02090 0.02090 0.06836 D23 -2.84992 0.00000 0.00000 0.00145 0.00145 -2.84848 D24 -0.75924 0.00000 0.00000 0.00189 0.00188 -0.75735 D25 1.36505 0.00000 0.00000 0.00124 0.00124 1.36629 D26 -3.12045 0.00000 0.00000 0.08179 0.08177 -3.03868 D27 0.11608 0.00000 0.00000 0.06070 0.06072 0.17680 D28 -2.73200 0.00000 0.00000 -0.02181 -0.02181 -2.75380 D29 -0.63869 0.00000 0.00000 -0.02092 -0.02092 -0.65961 D30 1.48736 0.00000 0.00000 -0.02166 -0.02165 1.46571 Item Value Threshold Converged? Maximum Force 0.105837 0.000450 NO RMS Force 0.021830 0.000300 NO Maximum Displacement 0.893358 0.001800 NO RMS Displacement 0.221032 0.001200 NO Predicted change in Energy=-3.137041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.049796 0.189864 -0.033223 2 1 0 -1.369471 1.000804 -0.248966 3 6 0 -3.364274 0.017778 -0.608647 4 1 0 -3.621881 0.184563 -1.646037 5 6 0 -1.877048 -0.677259 1.016161 6 6 0 -4.177140 -0.610871 0.299085 7 1 0 -1.314303 -0.359770 1.906082 8 1 0 -4.338593 -0.238292 1.313717 9 6 0 -5.253403 -1.521282 -0.169845 10 8 0 -5.306725 -2.200847 -1.168409 11 8 0 -6.267623 -1.509657 0.762689 12 6 0 -7.377896 -2.420301 0.542216 13 1 0 -8.156206 -2.018348 1.198996 14 1 0 -7.680941 -2.409112 -0.510243 15 1 0 -7.064106 -3.423425 0.848173 16 6 0 -1.953781 -2.148312 0.917431 17 8 0 -2.090920 -2.953524 1.809702 18 8 0 -1.740514 -2.528415 -0.390224 19 6 0 -1.912062 -3.940495 -0.694952 20 1 0 -1.322101 -4.066767 -1.607973 21 1 0 -1.540680 -4.566041 0.124160 22 1 0 -2.980756 -4.110128 -0.871289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080282 0.000000 3 C 1.445192 2.252765 0.000000 4 H 2.252254 2.773338 1.081830 0.000000 5 C 1.372207 2.161961 2.309744 3.297647 0.000000 6 C 2.297216 3.283422 1.371105 2.173598 2.410192 7 H 2.145682 2.549203 3.266311 4.270686 1.099745 8 H 2.690011 3.576734 2.170335 3.074512 2.518022 9 C 3.634527 4.631642 2.475896 2.784046 3.676786 10 O 4.196633 5.157316 3.001456 2.959224 4.342390 11 O 4.616483 5.596226 3.555707 3.958824 4.475967 12 C 5.960935 6.959245 4.835067 5.067683 5.789831 13 H 6.609297 7.567803 5.511441 5.788534 6.423377 14 H 6.220291 7.178471 4.953089 4.949055 6.246150 15 H 6.243078 7.294270 5.258608 5.575623 5.871560 16 C 2.525871 3.408640 3.001724 3.846586 1.476358 17 O 3.644030 4.516117 4.037138 4.912593 2.420090 18 O 2.759012 3.551480 3.027772 3.532260 2.328807 19 C 4.185298 4.990966 4.217143 4.565539 3.684813 20 H 4.596552 5.246849 4.674680 4.833658 4.322363 21 H 4.785666 5.581962 4.987374 5.480258 4.003928 22 H 4.478724 5.394918 4.153994 4.410855 4.070041 6 7 8 9 10 6 C 0.000000 7 H 3.292617 0.000000 8 H 1.092868 3.084151 0.000000 9 C 1.485626 4.601640 2.164232 0.000000 10 O 2.440804 5.364838 3.309056 1.209041 0.000000 11 O 2.322253 5.212002 2.375112 1.377823 2.264996 12 C 3.684832 6.547754 3.820175 2.414278 2.695209 13 H 4.315529 7.075485 4.213778 3.247624 3.709104 14 H 4.020610 7.111435 4.382987 2.607116 2.472541 15 H 4.067742 6.600408 4.217846 2.816585 2.941035 16 C 2.772977 2.141318 3.080998 3.530275 3.949142 17 O 3.481710 2.709240 3.559568 3.996402 4.447142 18 O 3.176361 3.187114 3.859805 3.661048 3.664797 19 C 4.147901 4.465902 4.860979 4.158472 3.843732 20 H 4.871483 5.107884 5.682669 4.899270 4.421776 21 H 4.756563 4.573752 5.288930 4.810541 4.631196 22 H 3.878905 4.955405 4.648558 3.515547 3.023866 11 12 13 14 15 11 O 0.000000 12 C 1.452786 0.000000 13 H 2.003965 1.094848 0.000000 14 H 2.104007 1.095277 1.816610 0.000000 15 H 2.074657 1.094683 1.813835 1.804053 0.000000 16 C 4.363606 5.443877 6.210173 5.908183 5.267460 17 O 4.541568 5.462872 6.167270 6.076748 5.087036 18 O 4.781401 5.714999 6.629245 5.942837 5.538530 19 C 5.196595 5.806627 6.802281 5.971533 5.402977 20 H 6.051202 6.633764 7.666818 6.662408 6.278310 21 H 5.665085 6.233142 7.170160 6.538930 5.686651 22 H 4.498425 4.918166 5.953730 5.011541 4.483510 16 17 18 19 20 16 C 0.000000 17 O 1.209679 0.000000 18 O 1.378376 2.267857 0.000000 19 C 2.411108 2.698035 1.454737 0.000000 20 H 3.233753 3.675718 2.006119 1.094352 0.000000 21 H 2.577857 2.396670 2.111029 1.095526 1.815857 22 H 2.846563 3.052418 2.066746 1.096347 1.815412 21 22 21 H 0.000000 22 H 1.809032 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565747 1.998801 -0.330660 2 1 0 2.219077 2.817549 -0.594900 3 6 0 0.238555 1.776683 -0.857732 4 1 0 -0.055236 1.902033 -1.891333 5 6 0 1.792167 1.172142 0.740936 6 6 0 -0.530087 1.160529 0.095931 7 1 0 2.374474 1.532739 1.601358 8 1 0 -0.668867 1.563555 1.102246 9 6 0 -1.597958 0.209882 -0.307810 10 8 0 -1.665812 -0.504320 -1.280996 11 8 0 -2.582610 0.229616 0.655761 12 6 0 -3.676717 -0.713603 0.501308 13 1 0 -4.443737 -0.307764 1.168892 14 1 0 -4.012592 -0.745287 -0.540716 15 1 0 -3.329221 -1.698159 0.830286 16 6 0 1.748227 -0.302806 0.693707 17 8 0 1.658600 -1.080169 1.616202 18 8 0 1.929833 -0.722113 -0.606725 19 6 0 1.783296 -2.147354 -0.858664 20 1 0 2.347420 -2.290849 -1.785368 21 1 0 2.195139 -2.735853 -0.031481 22 1 0 0.714073 -2.347721 -0.995011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3216778 0.6362300 0.5518677 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 421.9146566844 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999570 0.016680 -0.018133 -0.015913 Ang= 3.36 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) = -0.164599292120 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9958 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016655028 0.008841191 0.013257046 2 1 -0.003239980 0.005237314 0.000786287 3 6 0.010741341 -0.018181784 -0.000987312 4 1 0.003315937 -0.003060796 -0.002997385 5 6 0.037054021 0.000899864 -0.003660052 6 6 -0.030910123 0.014794808 -0.015640069 7 1 0.003321160 -0.000985498 -0.001631604 8 1 0.011483968 -0.010086867 0.006221096 9 6 -0.000783127 0.004309720 -0.001324074 10 8 0.000064157 -0.000792886 0.000295129 11 8 -0.000355866 -0.000903964 0.000599847 12 6 0.000258627 0.000074193 0.000059654 13 1 -0.000044274 0.000021547 -0.000024060 14 1 -0.000032614 0.000001152 -0.000014555 15 1 -0.000135519 0.000059436 -0.000073936 16 6 -0.014427723 0.000667552 0.006034997 17 8 -0.000064307 -0.000634524 -0.000107780 18 8 -0.000213530 -0.000322389 -0.000778742 19 6 0.000408665 0.000157842 0.000300637 20 1 -0.000046541 -0.000071490 -0.000086110 21 1 0.000043223 0.000000934 -0.000007559 22 1 0.000217532 -0.000025355 -0.000221455 ------------------------------------------------------------------- Cartesian Forces: Max 0.037054021 RMS 0.008173245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035246156 RMS 0.007641872 Search for a saddle point. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00143 0.00023 0.00058 0.00072 0.00584 Eigenvalues --- 0.01242 0.01512 0.01680 0.02252 0.02676 Eigenvalues --- 0.02942 0.04716 0.04863 0.05352 0.05696 Eigenvalues --- 0.06015 0.06025 0.06054 0.06084 0.08956 Eigenvalues --- 0.09259 0.10961 0.11226 0.11381 0.11412 Eigenvalues --- 0.12990 0.13114 0.14092 0.14246 0.14319 Eigenvalues --- 0.14635 0.14945 0.15003 0.17602 0.18124 Eigenvalues --- 0.21514 0.21895 0.24282 0.25877 0.25908 Eigenvalues --- 0.25969 0.26224 0.26274 0.26597 0.27114 Eigenvalues --- 0.27691 0.27715 0.30715 0.36178 0.36371 Eigenvalues --- 0.38590 0.39432 0.40903 0.48394 0.50643 Eigenvalues --- 0.51355 0.70430 0.90978 0.91043 1.00632 Eigenvectors required to have negative eigenvalues: D9 D11 D6 D14 D13 1 0.32117 0.31748 0.30299 -0.29881 -0.27526 D8 D16 D5 D10 D12 1 0.27303 -0.21726 0.21633 0.19996 0.19627 RFO step: Lambda0=3.459558273D-02 Lambda=-2.37349758D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.22045172 RMS(Int)= 0.09010655 Iteration 2 RMS(Cart)= 0.13492468 RMS(Int)= 0.03992030 Iteration 3 RMS(Cart)= 0.13490746 RMS(Int)= 0.00683015 Iteration 4 RMS(Cart)= 0.00931436 RMS(Int)= 0.00043009 Iteration 5 RMS(Cart)= 0.00004545 RMS(Int)= 0.00042936 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04144 0.00173 0.00000 -0.00341 -0.00341 2.03803 R2 2.73102 0.01299 0.00000 -0.01893 -0.01893 2.71209 R3 2.59309 0.00339 0.00000 0.02846 0.02846 2.62155 R4 2.04436 0.00161 0.00000 -0.00141 -0.00141 2.04295 R5 2.59101 0.00214 0.00000 0.02844 0.02844 2.61945 R6 2.07822 0.00009 0.00000 -0.00381 -0.00381 2.07441 R7 2.78991 0.00062 0.00000 -0.00858 -0.00858 2.78133 R8 2.06522 0.00064 0.00000 -0.00670 -0.00670 2.05852 R9 2.80743 -0.00080 0.00000 -0.00275 -0.00275 2.80468 R10 2.28476 0.00020 0.00000 -0.00129 -0.00129 2.28347 R11 2.60371 0.00059 0.00000 0.00593 0.00593 2.60964 R12 2.74537 -0.00013 0.00000 -0.00089 -0.00089 2.74448 R13 2.06896 0.00002 0.00000 -0.00032 -0.00032 2.06864 R14 2.06977 0.00002 0.00000 0.00047 0.00047 2.07024 R15 2.06865 -0.00011 0.00000 -0.00003 -0.00003 2.06862 R16 2.28596 0.00035 0.00000 0.00158 0.00158 2.28754 R17 2.60475 0.00089 0.00000 0.00159 0.00159 2.60635 R18 2.74905 -0.00013 0.00000 -0.00051 -0.00051 2.74855 R19 2.06803 0.00006 0.00000 -0.00079 -0.00079 2.06724 R20 2.07024 0.00001 0.00000 -0.00132 -0.00132 2.06893 R21 2.07180 -0.00017 0.00000 0.00440 0.00440 2.07620 A1 2.19281 -0.01884 0.00000 0.05006 0.04892 2.24173 A2 2.15054 -0.01466 0.00000 0.01381 0.01249 2.16303 A3 1.92171 0.03525 0.00000 -0.04733 -0.04856 1.87314 A4 2.18957 -0.01799 0.00000 0.03949 0.03920 2.22877 A5 1.90734 0.03431 0.00000 -0.03431 -0.03465 1.87269 A6 2.17046 -0.01482 0.00000 0.00306 0.00266 2.17312 A7 2.09535 -0.00264 0.00000 -0.00527 -0.00672 2.08863 A8 2.17969 0.00498 0.00000 -0.00244 -0.00370 2.17599 A9 1.94805 0.00000 0.00000 0.03835 0.03718 1.98523 A10 2.14829 0.00251 0.00000 -0.02016 -0.02018 2.12811 A11 2.09612 -0.00154 0.00000 0.00706 0.00706 2.10318 A12 1.97680 0.00094 0.00000 0.01462 0.01463 1.99143 A13 2.26151 0.00013 0.00000 0.00682 0.00665 2.26816 A14 1.89069 0.00038 0.00000 -0.00250 -0.00266 1.88803 A15 2.13090 -0.00053 0.00000 -0.00473 -0.00489 2.12600 A16 2.04267 0.00000 0.00000 0.00136 0.00136 2.04403 A17 1.79478 -0.00001 0.00000 0.00220 0.00220 1.79698 A18 1.92930 -0.00002 0.00000 -0.00053 -0.00053 1.92877 A19 1.88906 0.00020 0.00000 0.00007 0.00007 1.88912 A20 1.95626 -0.00007 0.00000 -0.00179 -0.00179 1.95448 A21 1.95254 -0.00003 0.00000 0.00139 0.00139 1.95392 A22 1.93611 -0.00007 0.00000 -0.00107 -0.00107 1.93503 A23 2.23930 0.00092 0.00000 -0.02862 -0.02866 2.21064 A24 1.90728 -0.00069 0.00000 0.03204 0.03201 1.93929 A25 2.13382 -0.00028 0.00000 -0.00238 -0.00241 2.13141 A26 2.03550 0.00049 0.00000 0.00240 0.00240 2.03790 A27 1.79589 0.00005 0.00000 0.00067 0.00066 1.79655 A28 1.93656 0.00000 0.00000 -0.00080 -0.00080 1.93576 A29 1.87426 0.00016 0.00000 -0.00801 -0.00801 1.86625 A30 1.95537 -0.00004 0.00000 0.00116 0.00116 1.95653 A31 1.95353 -0.00024 0.00000 -0.00265 -0.00266 1.95087 A32 1.94159 0.00007 0.00000 0.00845 0.00844 1.95004 D1 0.72563 -0.00681 0.00000 0.10353 0.10266 0.82829 D2 -2.60003 0.00103 0.00000 0.15004 0.14974 -2.45029 D3 -2.61505 0.00180 0.00000 0.19318 0.19348 -2.42158 D4 0.34247 0.00964 0.00000 0.23969 0.24056 0.58303 D5 0.45100 -0.00206 0.00000 0.21304 0.21210 0.66310 D6 -2.29375 -0.00941 0.00000 0.10760 0.10744 -2.18631 D7 -2.49726 -0.00965 0.00000 0.12079 0.12096 -2.37631 D8 1.04117 -0.01700 0.00000 0.01535 0.01630 1.05747 D9 0.95598 -0.01521 0.00000 0.12189 0.12220 1.07818 D10 -2.58177 -0.00919 0.00000 0.12991 0.13015 -2.45162 D11 -2.36722 -0.00797 0.00000 0.17255 0.17231 -2.19491 D12 0.37822 -0.00195 0.00000 0.18057 0.18026 0.55847 D13 -2.84672 0.00296 0.00000 -0.47726 -0.47674 2.95972 D14 0.37450 0.00384 0.00000 -0.49240 -0.49178 -0.11728 D15 0.66297 -0.00321 0.00000 -0.56727 -0.56789 0.09508 D16 -2.39899 -0.00233 0.00000 -0.58241 -0.58293 -2.98192 D17 0.50865 -0.00255 0.00000 0.16361 0.16361 0.67226 D18 -2.64716 -0.00345 0.00000 0.12970 0.12963 -2.51754 D19 -2.99255 0.00332 0.00000 0.16351 0.16359 -2.82896 D20 0.13482 0.00243 0.00000 0.12961 0.12961 0.26443 D21 -3.06030 0.00016 0.00000 0.04437 0.04427 -3.01603 D22 0.06836 -0.00064 0.00000 0.01363 0.01373 0.08209 D23 -2.84848 0.00006 0.00000 0.00074 0.00074 -2.84773 D24 -0.75735 -0.00003 0.00000 -0.00036 -0.00036 -0.75771 D25 1.36629 0.00000 0.00000 -0.00197 -0.00197 1.36432 D26 -3.03868 -0.00110 0.00000 0.16097 0.16108 -2.87760 D27 0.17680 -0.00036 0.00000 0.14849 0.14837 0.32517 D28 -2.75380 0.00003 0.00000 -0.05563 -0.05562 -2.80942 D29 -0.65961 0.00001 0.00000 -0.05426 -0.05426 -0.71387 D30 1.46571 0.00021 0.00000 -0.04952 -0.04952 1.41618 Item Value Threshold Converged? Maximum Force 0.035246 0.000450 NO RMS Force 0.007642 0.000300 NO Maximum Displacement 1.408562 0.001800 NO RMS Displacement 0.386540 0.001200 NO Predicted change in Energy= 1.462774D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013786 0.254835 0.095717 2 1 0 -1.340364 1.088815 -0.023010 3 6 0 -3.228399 -0.019820 -0.617731 4 1 0 -3.389077 0.012086 -1.686331 5 6 0 -1.903435 -0.692236 1.103380 6 6 0 -4.141915 -0.515708 0.299334 7 1 0 -1.598568 -0.380706 2.110862 8 1 0 -4.483532 0.074292 1.148931 9 6 0 -5.050668 -1.629649 -0.069546 10 8 0 -4.840943 -2.612478 -0.740515 11 8 0 -6.265736 -1.418047 0.551650 12 6 0 -7.253135 -2.478485 0.452998 13 1 0 -8.184324 -1.973294 0.728662 14 1 0 -7.288769 -2.876099 -0.567203 15 1 0 -6.985973 -3.262992 1.168172 16 6 0 -1.820663 -2.144919 0.881779 17 8 0 -1.549729 -2.987711 1.707397 18 8 0 -2.016667 -2.456683 -0.447369 19 6 0 -2.298527 -3.849178 -0.758808 20 1 0 -2.067479 -3.912989 -1.826158 21 1 0 -1.671108 -4.518068 -0.160826 22 1 0 -3.367426 -4.010801 -0.562782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078479 0.000000 3 C 1.435175 2.268797 0.000000 4 H 2.264077 2.850124 1.081084 0.000000 5 C 1.387266 2.181272 2.273741 3.238161 0.000000 6 C 2.272472 3.244548 1.386154 2.188195 2.385047 7 H 2.153399 2.603761 3.198719 4.216501 1.097731 8 H 2.691003 3.504598 2.169172 3.039804 2.691940 9 C 3.577883 4.599845 2.492533 2.840805 3.487059 10 O 4.112613 5.144748 3.055691 3.144967 3.964370 11 O 4.591893 5.556427 3.542302 3.915228 4.456554 12 C 5.920259 6.921927 4.836321 5.070564 5.677409 13 H 6.590957 7.535338 5.494546 5.724362 6.421145 14 H 6.169899 7.169394 4.964623 4.980126 6.046646 15 H 6.184489 7.227035 5.275127 5.640211 5.696066 16 C 2.532590 3.392104 2.957414 3.702402 1.471817 17 O 3.650612 4.433532 4.127049 4.888699 2.399823 18 O 2.765372 3.634285 2.726833 3.084373 2.351790 19 C 4.201692 5.083626 3.943165 4.118126 3.686478 20 H 4.589907 5.366385 4.238490 4.143957 4.356874 21 H 4.792062 5.618321 4.782066 5.079457 4.035986 22 H 4.523452 5.514202 3.993781 4.176895 3.991521 6 7 8 9 10 6 C 0.000000 7 H 3.125456 0.000000 8 H 1.089320 3.074956 0.000000 9 C 1.484173 4.269782 2.170195 0.000000 10 O 2.442615 4.860468 3.304009 1.208360 0.000000 11 O 2.321313 5.028884 2.400015 1.380960 2.264153 12 C 3.681820 6.254864 3.830365 2.417527 2.694643 13 H 4.318559 6.915128 4.250306 3.251927 3.707457 14 H 4.028029 6.765900 4.418062 2.609673 2.468073 15 H 4.048593 6.182262 4.171336 2.818715 2.944046 16 C 2.895131 2.161578 3.476657 3.406385 3.460136 17 O 3.848749 2.638493 4.277259 4.154327 4.118878 18 O 2.973487 3.320999 3.878070 3.167317 2.843719 19 C 3.953449 4.555792 4.879275 3.602175 2.827302 20 H 4.512484 5.310087 5.530540 4.147136 3.249931 21 H 4.726047 4.720550 5.542108 4.446653 3.743683 22 H 3.682221 4.843018 4.567674 2.957443 2.039154 11 12 13 14 15 11 O 0.000000 12 C 1.452315 0.000000 13 H 2.005147 1.094679 0.000000 14 H 2.103412 1.095526 1.815583 0.000000 15 H 2.074285 1.094668 1.814534 1.803579 0.000000 16 C 4.516193 5.459567 6.367817 5.703890 5.292687 17 O 5.102971 5.861883 6.782685 6.174370 5.469853 18 O 4.486801 5.313354 6.297357 5.290116 5.287164 19 C 4.833884 5.281611 6.354063 5.087839 5.101863 20 H 5.431764 5.843234 6.906903 5.470098 5.794832 21 H 5.588234 5.974589 7.049046 5.866798 5.620430 22 H 4.045310 4.298667 5.387186 4.082218 4.080356 16 17 18 19 20 16 C 0.000000 17 O 1.210516 0.000000 18 O 1.379220 2.267827 0.000000 19 C 2.413374 2.717534 1.454469 0.000000 20 H 3.243441 3.689203 2.006107 1.093935 0.000000 21 H 2.596388 2.418054 2.109698 1.094829 1.815644 22 H 2.821480 3.082929 2.062317 1.098677 1.815364 21 22 21 H 0.000000 22 H 1.815594 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638557 1.979780 -0.380119 2 1 0 2.328355 2.774711 -0.615451 3 6 0 0.376500 1.682267 -0.995280 4 1 0 0.154347 1.619334 -2.051419 5 6 0 1.779688 1.128209 0.705890 6 6 0 -0.495915 1.307130 0.014466 7 1 0 2.152343 1.522034 1.660376 8 1 0 -0.769330 1.985948 0.821354 9 6 0 -1.457505 0.196149 -0.194904 10 8 0 -1.316888 -0.852105 -0.779305 11 8 0 -2.627149 0.507769 0.469833 12 6 0 -3.649749 -0.521838 0.528282 13 1 0 -4.547694 0.039459 0.805700 14 1 0 -3.757064 -1.011982 -0.445586 15 1 0 -3.364493 -1.244645 1.299307 16 6 0 1.806045 -0.340873 0.620147 17 8 0 2.099818 -1.111433 1.506309 18 8 0 1.523113 -0.768963 -0.660063 19 6 0 1.182143 -2.173762 -0.820561 20 1 0 1.348092 -2.345597 -1.888094 21 1 0 1.823429 -2.805216 -0.197127 22 1 0 0.122272 -2.278550 -0.550777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3716957 0.6909402 0.5704135 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.9336980313 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999023 0.032834 -0.018614 0.022990 Ang= 5.07 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) = -0.147306373723 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9963 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007691383 -0.003984946 0.006823925 2 1 -0.004837266 0.004731106 0.001177749 3 6 0.000826452 -0.006397605 0.003600696 4 1 0.004698795 -0.004174401 -0.001301704 5 6 0.020045163 0.017427085 0.003401045 6 6 -0.017643869 0.003149384 -0.024288400 7 1 0.008534583 -0.002262853 -0.001970875 8 1 0.012100741 -0.007945343 0.011239320 9 6 -0.003551266 0.007242540 -0.000707333 10 8 -0.004300835 0.000524893 -0.000416352 11 8 0.000103588 -0.001394360 0.000674109 12 6 0.000235290 0.000253053 -0.000347019 13 1 -0.000047631 0.000012630 0.000007155 14 1 -0.000082213 0.000043777 0.000013367 15 1 -0.000199608 0.000124046 -0.000120588 16 6 -0.013619810 -0.005004275 0.000792722 17 8 -0.000910708 -0.000075685 0.000410454 18 8 0.001533218 0.000798662 0.001325521 19 6 0.004519256 -0.001931987 0.000421395 20 1 -0.000186836 0.000198779 0.000043027 21 1 0.000051004 0.000232157 -0.000144950 22 1 0.000423333 -0.001566657 -0.000633264 ------------------------------------------------------------------- Cartesian Forces: Max 0.024288400 RMS 0.006327173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041191961 RMS 0.008512670 Search for a saddle point. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00769 0.00023 0.00057 0.00114 0.00339 Eigenvalues --- 0.01510 0.01591 0.01700 0.02405 0.02761 Eigenvalues --- 0.03260 0.04713 0.04890 0.05384 0.05996 Eigenvalues --- 0.06024 0.06027 0.06055 0.06231 0.08934 Eigenvalues --- 0.09258 0.10996 0.11228 0.11383 0.11418 Eigenvalues --- 0.13108 0.13161 0.14092 0.14246 0.14320 Eigenvalues --- 0.14638 0.14945 0.15003 0.17604 0.18131 Eigenvalues --- 0.21514 0.21895 0.24313 0.25877 0.25908 Eigenvalues --- 0.25966 0.26224 0.26274 0.26600 0.27119 Eigenvalues --- 0.27691 0.27715 0.30763 0.36181 0.36373 Eigenvalues --- 0.38592 0.39426 0.40901 0.48451 0.50644 Eigenvalues --- 0.51366 0.70431 0.90981 0.91042 1.00751 Eigenvectors required to have negative eigenvalues: D13 D14 D15 D8 D16 1 -0.45362 -0.39353 -0.36570 0.31227 -0.30561 D6 D7 D5 D26 D2 1 0.28902 0.21679 0.19355 -0.16308 0.12802 RFO step: Lambda0=8.005549845D-03 Lambda=-4.32231671D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.28434150 RMS(Int)= 0.08631430 Iteration 2 RMS(Cart)= 0.31424424 RMS(Int)= 0.04378390 Iteration 3 RMS(Cart)= 0.09952415 RMS(Int)= 0.00409933 Iteration 4 RMS(Cart)= 0.00848561 RMS(Int)= 0.00074747 Iteration 5 RMS(Cart)= 0.00003905 RMS(Int)= 0.00074727 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00074727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03803 0.00051 0.00000 0.01309 0.01309 2.05112 R2 2.71209 0.01408 0.00000 0.03702 0.03702 2.74910 R3 2.62155 -0.00107 0.00000 -0.04871 -0.04871 2.57284 R4 2.04295 0.00047 0.00000 0.00814 0.00814 2.05109 R5 2.61945 -0.00112 0.00000 -0.04552 -0.04552 2.57393 R6 2.07441 -0.00008 0.00000 0.00345 0.00345 2.07786 R7 2.78133 0.00646 0.00000 -0.00753 -0.00753 2.77381 R8 2.05852 0.00067 0.00000 0.00272 0.00272 2.06124 R9 2.80468 -0.00008 0.00000 -0.01093 -0.01093 2.79375 R10 2.28347 -0.00094 0.00000 -0.00622 -0.00622 2.27725 R11 2.60964 -0.00005 0.00000 0.01856 0.01856 2.62819 R12 2.74448 -0.00022 0.00000 -0.00444 -0.00444 2.74003 R13 2.06864 0.00005 0.00000 0.00052 0.00052 2.06917 R14 2.07024 -0.00003 0.00000 0.00084 0.00084 2.07109 R15 2.06862 -0.00022 0.00000 -0.00204 -0.00204 2.06658 R16 2.28754 0.00013 0.00000 0.00474 0.00474 2.29229 R17 2.60635 -0.00136 0.00000 -0.00894 -0.00894 2.59741 R18 2.74855 0.00207 0.00000 0.00756 0.00756 2.75611 R19 2.06724 -0.00009 0.00000 0.00172 0.00172 2.06896 R20 2.06893 -0.00019 0.00000 -0.00016 -0.00016 2.06877 R21 2.07620 -0.00029 0.00000 -0.00915 -0.00915 2.06705 A1 2.24173 -0.02395 0.00000 -0.08853 -0.08898 2.15275 A2 2.16303 -0.01733 0.00000 -0.03047 -0.03118 2.13185 A3 1.87314 0.04119 0.00000 0.11250 0.11193 1.98507 A4 2.22877 -0.01422 0.00000 -0.03796 -0.03970 2.18907 A5 1.87269 0.02693 0.00000 0.09006 0.08833 1.96101 A6 2.17312 -0.01101 0.00000 -0.03877 -0.04050 2.13262 A7 2.08863 -0.00281 0.00000 0.01179 0.01179 2.10042 A8 2.17599 0.01049 0.00000 0.01882 0.01881 2.19480 A9 1.98523 -0.00781 0.00000 -0.02837 -0.02840 1.95683 A10 2.12811 0.00016 0.00000 0.02306 0.02283 2.15094 A11 2.10318 0.00558 0.00000 0.04187 0.04142 2.14460 A12 1.99143 -0.00505 0.00000 -0.04834 -0.04895 1.94249 A13 2.26816 0.00533 0.00000 0.05673 0.05663 2.32479 A14 1.88803 -0.00182 0.00000 -0.02746 -0.02757 1.86046 A15 2.12600 -0.00346 0.00000 -0.02814 -0.02825 2.09775 A16 2.04403 0.00033 0.00000 0.00183 0.00183 2.04586 A17 1.79698 -0.00006 0.00000 0.00095 0.00095 1.79793 A18 1.92877 0.00004 0.00000 -0.00036 -0.00037 1.92841 A19 1.88912 0.00022 0.00000 0.00494 0.00494 1.89406 A20 1.95448 -0.00008 0.00000 -0.00278 -0.00278 1.95169 A21 1.95392 -0.00010 0.00000 0.00039 0.00039 1.95431 A22 1.93503 0.00000 0.00000 -0.00257 -0.00257 1.93246 A23 2.21064 -0.00433 0.00000 -0.05770 -0.06043 2.15022 A24 1.93929 0.00748 0.00000 0.07099 0.06811 2.00740 A25 2.13141 -0.00371 0.00000 -0.02141 -0.02447 2.10694 A26 2.03790 -0.00113 0.00000 -0.01125 -0.01125 2.02665 A27 1.79655 -0.00067 0.00000 -0.01685 -0.01688 1.77967 A28 1.93576 -0.00064 0.00000 -0.01270 -0.01274 1.92302 A29 1.86625 0.00295 0.00000 0.04121 0.04124 1.90749 A30 1.95653 -0.00011 0.00000 0.00493 0.00481 1.96134 A31 1.95087 -0.00075 0.00000 -0.00620 -0.00613 1.94474 A32 1.95004 -0.00062 0.00000 -0.00919 -0.00918 1.94086 D1 0.82829 -0.00543 0.00000 -0.03831 -0.03886 0.78943 D2 -2.45029 0.00769 0.00000 0.06576 0.06508 -2.38521 D3 -2.42158 -0.00667 0.00000 -0.10410 -0.10343 -2.52501 D4 0.58303 0.00646 0.00000 -0.00004 0.00051 0.58354 D5 0.66310 -0.00374 0.00000 0.03734 0.03683 0.69993 D6 -2.18631 -0.00184 0.00000 0.03235 0.03171 -2.15460 D7 -2.37631 -0.00181 0.00000 0.10452 0.10516 -2.27115 D8 1.05747 0.00008 0.00000 0.09953 0.10004 1.15750 D9 1.07818 -0.02287 0.00000 -0.36730 -0.36793 0.71025 D10 -2.45162 -0.02179 0.00000 -0.32643 -0.32599 -2.77761 D11 -2.19491 -0.01073 0.00000 -0.26781 -0.26825 -2.46316 D12 0.55847 -0.00965 0.00000 -0.22693 -0.22630 0.33217 D13 2.95972 -0.00132 0.00000 -0.44296 -0.44226 2.51746 D14 -0.11728 0.00850 0.00000 -0.30073 -0.30157 -0.41885 D15 0.09508 -0.00005 0.00000 -0.45314 -0.45230 -0.35722 D16 -2.98192 0.00977 0.00000 -0.31091 -0.31161 2.98965 D17 0.67226 -0.00266 0.00000 -0.01073 -0.01044 0.66182 D18 -2.51754 -0.00149 0.00000 0.01545 0.01622 -2.50131 D19 -2.82896 -0.00078 0.00000 0.04038 0.03961 -2.78936 D20 0.26443 0.00040 0.00000 0.06656 0.06627 0.33070 D21 -3.01603 -0.00149 0.00000 -0.02872 -0.02816 -3.04419 D22 0.08209 -0.00015 0.00000 -0.00228 -0.00285 0.07924 D23 -2.84773 0.00002 0.00000 -0.00200 -0.00200 -2.84973 D24 -0.75771 -0.00009 0.00000 -0.00489 -0.00489 -0.76261 D25 1.36432 0.00007 0.00000 -0.00512 -0.00512 1.35920 D26 -2.87760 -0.01295 0.00000 -0.32271 -0.32375 3.08184 D27 0.32517 -0.00359 0.00000 -0.18622 -0.18518 0.13999 D28 -2.80942 0.00014 0.00000 -0.10429 -0.10445 -2.91388 D29 -0.71387 -0.00069 0.00000 -0.11435 -0.11424 -0.82812 D30 1.41618 0.00006 0.00000 -0.10680 -0.10674 1.30944 Item Value Threshold Converged? Maximum Force 0.041192 0.000450 NO RMS Force 0.008513 0.000300 NO Maximum Displacement 2.309461 0.001800 NO RMS Displacement 0.660673 0.001200 NO Predicted change in Energy=-3.125297D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.163653 0.119746 0.127000 2 1 0 -1.624417 1.054285 0.008843 3 6 0 -3.416551 -0.171926 -0.552345 4 1 0 -3.622284 0.016898 -1.601198 5 6 0 -1.834851 -0.790231 1.084854 6 6 0 -4.327133 -0.762116 0.270906 7 1 0 -1.549447 -0.456978 2.093077 8 1 0 -4.480990 -0.458906 1.307317 9 6 0 -5.470459 -1.552602 -0.232651 10 8 0 -5.600593 -2.322483 -1.150547 11 8 0 -6.540558 -1.288000 0.615372 12 6 0 -7.757966 -2.046573 0.403530 13 1 0 -8.508300 -1.466517 0.950759 14 1 0 -7.990617 -2.107889 -0.665708 15 1 0 -7.623268 -3.045330 0.828118 16 6 0 -1.486983 -2.196524 0.848487 17 8 0 -0.653665 -2.792758 1.497733 18 8 0 -1.981621 -2.729495 -0.317916 19 6 0 -1.586515 -4.101611 -0.615102 20 1 0 -1.888078 -4.202856 -1.662715 21 1 0 -0.506962 -4.221730 -0.478706 22 1 0 -2.145312 -4.786240 0.029493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085404 0.000000 3 C 1.454763 2.242826 0.000000 4 H 2.263813 2.767648 1.085391 0.000000 5 C 1.361489 2.145769 2.358918 3.325846 0.000000 6 C 2.340734 3.266905 1.362067 2.146730 2.621979 7 H 2.138999 2.575571 3.250475 4.262497 1.099557 8 H 2.664213 3.483646 2.161881 3.069727 2.676064 9 C 3.723045 4.652550 2.495398 2.784242 3.941406 10 O 4.405583 5.343849 3.122944 3.096691 4.639572 11 O 4.623586 5.479290 3.516902 3.890020 4.755193 12 C 6.005476 6.884150 4.824509 5.037927 6.093102 13 H 6.591612 7.391177 5.464540 5.708429 6.708969 14 H 6.288422 7.140229 4.968187 4.946938 6.534076 15 H 6.349540 7.311926 5.278124 5.593450 6.217487 16 C 2.518636 3.360305 3.128028 3.931883 1.467835 17 O 3.555510 4.237794 4.324941 5.129351 2.361309 18 O 2.889508 3.814624 2.941962 3.446921 2.397926 19 C 4.324772 5.193651 4.335365 4.698815 3.730517 20 H 4.686567 5.522786 4.451690 4.562629 4.381550 21 H 4.686141 5.415048 4.987187 5.378772 3.997899 22 H 4.906988 5.863744 4.821459 5.283061 4.144666 6 7 8 9 10 6 C 0.000000 7 H 3.336009 0.000000 8 H 1.090759 3.035023 0.000000 9 C 1.478388 4.688682 2.132304 0.000000 10 O 2.465152 5.514797 3.281391 1.205066 0.000000 11 O 2.300969 5.271185 2.325512 1.390779 2.252145 12 C 3.665792 6.627752 3.751812 2.425164 2.673114 13 H 4.294245 7.123882 4.166730 3.261341 3.688215 14 H 4.013660 7.198963 4.350799 2.616692 2.448129 15 H 4.048216 6.722424 4.097942 2.826314 2.920417 16 C 3.233818 2.139842 3.491979 4.177509 4.575346 17 O 4.372982 2.571523 4.486818 5.266281 5.630865 18 O 3.117486 3.341257 3.747506 3.682980 3.735759 19 C 4.410014 4.540811 5.034181 4.661410 4.423214 20 H 4.639674 5.315285 5.437044 4.679999 4.192957 21 H 5.208124 4.676987 5.756876 5.641019 5.477553 22 H 4.583906 4.832798 5.080752 4.645615 4.404720 11 12 13 14 15 11 O 0.000000 12 C 1.449963 0.000000 13 H 2.004087 1.094956 0.000000 14 H 2.101441 1.095972 1.814475 0.000000 15 H 2.075025 1.093587 1.814104 1.801459 0.000000 16 C 5.139881 6.288537 7.059906 6.678166 6.194746 17 O 6.139899 7.226698 7.984572 7.679868 7.006249 18 O 4.871636 5.861146 6.767732 6.051065 5.765529 19 C 5.828637 6.583889 7.570123 6.707459 6.296110 20 H 5.944042 6.585933 7.625297 6.528697 6.358971 21 H 6.797651 7.621463 8.582307 7.778713 7.330315 22 H 5.647931 6.256801 7.235808 6.467183 5.803152 16 17 18 19 20 16 C 0.000000 17 O 1.213026 0.000000 18 O 1.374489 2.250344 0.000000 19 C 2.404446 2.654689 1.458469 0.000000 20 H 3.239195 3.674314 1.997005 1.094844 0.000000 21 H 2.612153 2.443316 2.104100 1.094745 1.819262 22 H 2.794777 2.890451 2.092292 1.093835 1.808335 21 22 21 H 0.000000 22 H 1.805859 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.191878 2.011071 -0.592817 2 1 0 1.592752 2.948611 -0.964866 3 6 0 -0.060943 1.436371 -1.058106 4 1 0 -0.370856 1.359305 -2.095453 5 6 0 1.711091 1.383285 0.498033 6 6 0 -0.819080 0.950249 -0.036274 7 1 0 2.027959 1.965274 1.375478 8 1 0 -0.930168 1.460830 0.921182 9 6 0 -1.884357 -0.055336 -0.235316 10 8 0 -1.983354 -1.022270 -0.947652 11 8 0 -2.910540 0.273726 0.643849 12 6 0 -4.030478 -0.643271 0.729006 13 1 0 -4.805563 -0.041426 1.214756 14 1 0 -4.335707 -0.970015 -0.271608 15 1 0 -3.733000 -1.498997 1.341519 16 6 0 2.221258 0.007425 0.533819 17 8 0 3.173767 -0.330517 1.204605 18 8 0 1.711526 -0.826793 -0.432346 19 6 0 2.259142 -2.178082 -0.467920 20 1 0 1.892743 -2.546224 -1.431718 21 1 0 3.352438 -2.143822 -0.423214 22 1 0 1.847141 -2.756969 0.363716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5179751 0.5044963 0.4412215 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 411.6702791620 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994672 0.064806 -0.030374 -0.074193 Ang= 11.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165672130929 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9958 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012677476 0.002755731 0.006468775 2 1 -0.006866200 0.006009705 0.004183676 3 6 -0.000562832 -0.014582202 0.000103333 4 1 0.006927642 -0.005123693 -0.003191614 5 6 0.016688820 0.008807979 0.003651245 6 6 -0.015731723 0.016242779 -0.017588154 7 1 0.012558602 0.001547297 -0.003441885 8 1 0.012484567 -0.010532732 0.008130590 9 6 -0.008760917 0.002902661 0.000034484 10 8 0.004423013 -0.000409034 -0.002646536 11 8 0.001034419 -0.000679312 0.001346249 12 6 -0.000204234 0.000550522 -0.001002940 13 1 0.000172128 0.000009738 0.000074096 14 1 -0.000009012 -0.000034727 0.000026142 15 1 0.000138325 -0.000114478 0.000142438 16 6 -0.002285519 -0.004864321 -0.001470234 17 8 -0.002245055 -0.004031798 0.004670981 18 8 -0.005081632 -0.001273864 0.001494550 19 6 -0.000274347 0.001973995 -0.001075529 20 1 0.000064545 -0.000146337 -0.000656621 21 1 0.000176927 -0.000241034 0.000095181 22 1 0.000029957 0.001233125 0.000651773 ------------------------------------------------------------------- Cartesian Forces: Max 0.017588154 RMS 0.006193160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026954673 RMS 0.006888618 Search for a saddle point. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00967 0.00023 0.00065 0.00105 0.00398 Eigenvalues --- 0.01515 0.01654 0.01700 0.02596 0.02764 Eigenvalues --- 0.03317 0.04710 0.04905 0.05410 0.06012 Eigenvalues --- 0.06025 0.06049 0.06056 0.07166 0.08920 Eigenvalues --- 0.09232 0.11008 0.11249 0.11382 0.11442 Eigenvalues --- 0.13111 0.13785 0.14132 0.14246 0.14330 Eigenvalues --- 0.14650 0.14946 0.15002 0.17617 0.18219 Eigenvalues --- 0.21519 0.21894 0.24324 0.25881 0.25908 Eigenvalues --- 0.25965 0.26225 0.26274 0.26635 0.27127 Eigenvalues --- 0.27691 0.27718 0.30786 0.36179 0.36377 Eigenvalues --- 0.38590 0.39441 0.40901 0.48486 0.50645 Eigenvalues --- 0.51361 0.70465 0.90982 0.91044 1.01018 Eigenvectors required to have negative eigenvalues: D9 D11 D8 D6 D16 1 -0.38137 -0.36760 -0.32396 -0.32008 -0.28843 D15 D10 D12 D7 D5 1 -0.27105 -0.21457 -0.20081 -0.19521 -0.19133 RFO step: Lambda0=3.683011341D-02 Lambda=-2.19314214D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.22322443 RMS(Int)= 0.09013711 Iteration 2 RMS(Cart)= 0.16048311 RMS(Int)= 0.04259581 Iteration 3 RMS(Cart)= 0.12064871 RMS(Int)= 0.00608722 Iteration 4 RMS(Cart)= 0.00815114 RMS(Int)= 0.00024741 Iteration 5 RMS(Cart)= 0.00004344 RMS(Int)= 0.00024620 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05112 0.00131 0.00000 -0.00579 -0.00579 2.04533 R2 2.74910 0.00924 0.00000 -0.03713 -0.03713 2.71197 R3 2.57284 0.00549 0.00000 0.03407 0.03407 2.60691 R4 2.05109 0.00088 0.00000 -0.00352 -0.00352 2.04757 R5 2.57393 -0.00606 0.00000 0.02865 0.02865 2.60259 R6 2.07786 0.00057 0.00000 -0.00293 -0.00293 2.07494 R7 2.77381 0.00417 0.00000 0.00725 0.00725 2.78106 R8 2.06124 0.00304 0.00000 0.00374 0.00374 2.06497 R9 2.79375 0.00198 0.00000 0.00901 0.00901 2.80276 R10 2.27725 0.00180 0.00000 0.00278 0.00278 2.28002 R11 2.62819 -0.00056 0.00000 -0.01010 -0.01010 2.61810 R12 2.74003 -0.00019 0.00000 0.00227 0.00227 2.74231 R13 2.06917 -0.00008 0.00000 -0.00061 -0.00061 2.06855 R14 2.07109 -0.00002 0.00000 -0.00033 -0.00033 2.07075 R15 2.06658 0.00018 0.00000 0.00147 0.00147 2.06805 R16 2.29229 0.00294 0.00000 -0.00205 -0.00205 2.29024 R17 2.59741 0.00080 0.00000 0.00075 0.00075 2.59815 R18 2.75611 -0.00245 0.00000 -0.00154 -0.00154 2.75456 R19 2.06896 0.00062 0.00000 -0.00127 -0.00127 2.06768 R20 2.06877 0.00021 0.00000 0.00223 0.00223 2.07099 R21 2.06705 -0.00040 0.00000 0.00235 0.00235 2.06939 A1 2.15275 -0.01445 0.00000 0.05082 0.05075 2.20351 A2 2.13185 -0.01120 0.00000 0.00905 0.00892 2.14077 A3 1.98507 0.02695 0.00000 -0.05548 -0.05558 1.92949 A4 2.18907 -0.01623 0.00000 0.03386 0.03362 2.22269 A5 1.96101 0.02327 0.00000 -0.04180 -0.04202 1.91899 A6 2.13262 -0.00698 0.00000 0.00681 0.00661 2.13923 A7 2.10042 -0.00238 0.00000 -0.00524 -0.00563 2.09479 A8 2.19480 0.00320 0.00000 -0.02262 -0.02305 2.17175 A9 1.95683 0.00010 0.00000 0.01571 0.01523 1.97206 A10 2.15094 0.00274 0.00000 -0.01076 -0.01169 2.13925 A11 2.14460 -0.00712 0.00000 -0.02273 -0.02373 2.12087 A12 1.94249 0.00596 0.00000 0.01095 0.00984 1.95232 A13 2.32479 -0.00695 0.00000 -0.02873 -0.02873 2.29606 A14 1.86046 0.00288 0.00000 0.01341 0.01341 1.87387 A15 2.09775 0.00406 0.00000 0.01537 0.01537 2.11312 A16 2.04586 -0.00085 0.00000 -0.00169 -0.00169 2.04417 A17 1.79793 -0.00022 0.00000 0.00003 0.00003 1.79796 A18 1.92841 0.00016 0.00000 0.00102 0.00102 1.92943 A19 1.89406 -0.00023 0.00000 -0.00453 -0.00453 1.88952 A20 1.95169 0.00013 0.00000 0.00171 0.00171 1.95341 A21 1.95431 0.00005 0.00000 0.00017 0.00017 1.95448 A22 1.93246 0.00008 0.00000 0.00129 0.00129 1.93375 A23 2.15022 0.00505 0.00000 0.05111 0.05102 2.20124 A24 2.00740 -0.00738 0.00000 -0.06068 -0.06080 1.94661 A25 2.10694 0.00342 0.00000 0.01521 0.01507 2.12202 A26 2.02665 0.00137 0.00000 0.00567 0.00567 2.03232 A27 1.77967 0.00068 0.00000 0.01329 0.01328 1.79295 A28 1.92302 0.00049 0.00000 0.01077 0.01075 1.93376 A29 1.90749 -0.00215 0.00000 -0.02540 -0.02537 1.88212 A30 1.96134 0.00001 0.00000 -0.00540 -0.00547 1.95586 A31 1.94474 0.00075 0.00000 0.00654 0.00659 1.95133 A32 1.94086 0.00016 0.00000 0.00041 0.00042 1.94128 D1 0.78943 -0.00536 0.00000 -0.08605 -0.08600 0.70343 D2 -2.38521 -0.00332 0.00000 -0.12437 -0.12470 -2.50991 D3 -2.52501 0.00219 0.00000 -0.05833 -0.05800 -2.58300 D4 0.58354 0.00424 0.00000 -0.09665 -0.09670 0.48685 D5 0.69993 -0.00951 0.00000 0.05422 0.05423 0.75416 D6 -2.15460 -0.01363 0.00000 0.10646 0.10616 -2.04844 D7 -2.27115 -0.01654 0.00000 0.02211 0.02241 -2.24874 D8 1.15750 -0.02066 0.00000 0.07435 0.07434 1.23184 D9 0.71025 -0.01350 0.00000 0.27405 0.27356 0.98381 D10 -2.77761 -0.00653 0.00000 0.19219 0.19227 -2.58534 D11 -2.46316 -0.01176 0.00000 0.23779 0.23771 -2.22545 D12 0.33217 -0.00478 0.00000 0.15593 0.15642 0.48859 D13 2.51746 0.00511 0.00000 0.50429 0.50428 3.02173 D14 -0.41885 -0.00112 0.00000 0.47287 0.47267 0.05382 D15 -0.35722 0.00169 0.00000 0.55527 0.55546 0.19824 D16 2.98965 -0.00454 0.00000 0.52385 0.52386 -2.76967 D17 0.66182 -0.00347 0.00000 0.03318 0.03332 0.69514 D18 -2.50131 -0.00364 0.00000 0.03675 0.03686 -2.46446 D19 -2.78936 0.00255 0.00000 -0.04302 -0.04312 -2.83248 D20 0.33070 0.00238 0.00000 -0.03945 -0.03959 0.29111 D21 -3.04419 -0.00063 0.00000 0.02948 0.02944 -3.01474 D22 0.07924 -0.00093 0.00000 0.03184 0.03188 0.11112 D23 -2.84973 -0.00011 0.00000 0.00770 0.00770 -2.84203 D24 -0.76261 0.00000 0.00000 0.01021 0.01021 -0.75240 D25 1.35920 0.00005 0.00000 0.00952 0.00952 1.36872 D26 3.08184 0.00250 0.00000 0.10033 0.10015 -3.10119 D27 0.13999 -0.00382 0.00000 0.06484 0.06502 0.20500 D28 -2.91388 -0.00024 0.00000 0.20678 0.20667 -2.70721 D29 -0.82812 0.00036 0.00000 0.21260 0.21267 -0.61545 D30 1.30944 -0.00053 0.00000 0.20337 0.20341 1.51285 Item Value Threshold Converged? Maximum Force 0.026955 0.000450 NO RMS Force 0.006889 0.000300 NO Maximum Displacement 1.577953 0.001800 NO RMS Displacement 0.405315 0.001200 NO Predicted change in Energy= 1.445157D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.142371 0.085256 0.006530 2 1 0 -1.458656 0.900295 -0.192734 3 6 0 -3.424374 -0.116068 -0.606246 4 1 0 -3.687346 0.037562 -1.646090 5 6 0 -1.954048 -0.808514 1.040348 6 6 0 -4.307471 -0.638522 0.312418 7 1 0 -1.642611 -0.446989 2.029252 8 1 0 -4.527120 -0.146412 1.263027 9 6 0 -5.393631 -1.562684 -0.094931 10 8 0 -5.416957 -2.468600 -0.891488 11 8 0 -6.513996 -1.239246 0.653136 12 6 0 -7.661460 -2.120499 0.540875 13 1 0 -8.479097 -1.512855 0.941445 14 1 0 -7.832469 -2.397904 -0.505342 15 1 0 -7.473168 -3.008280 1.152448 16 6 0 -1.738099 -2.253327 0.862312 17 8 0 -1.454626 -3.046100 1.734065 18 8 0 -1.679044 -2.594541 -0.468249 19 6 0 -1.519688 -4.012025 -0.768406 20 1 0 -1.053061 -3.997931 -1.757985 21 1 0 -0.883870 -4.499078 -0.020367 22 1 0 -2.517058 -4.463374 -0.795417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082340 0.000000 3 C 1.435115 2.251229 0.000000 4 H 2.262825 2.797072 1.083528 0.000000 5 C 1.379518 2.164701 2.313571 3.307131 0.000000 6 C 2.303276 3.277023 1.377230 2.162730 2.469287 7 H 2.150454 2.605040 3.198443 4.233660 1.098009 8 H 2.705454 3.553914 2.170519 3.033485 2.666208 9 C 3.646462 4.643259 2.496421 2.806829 3.699779 10 O 4.248709 5.244603 3.096153 3.137169 4.298793 11 O 4.613405 5.554241 3.520417 3.860910 4.596585 12 C 5.967513 6.938166 4.825612 5.023308 5.877527 13 H 6.601676 7.509744 5.467778 5.662156 6.563699 14 H 6.229391 7.183407 4.964702 4.941138 6.282608 15 H 6.269010 7.298001 5.277370 5.607265 5.942409 16 C 2.522849 3.337145 3.093229 3.916608 1.471672 17 O 3.641808 4.391652 4.235806 5.091116 2.395299 18 O 2.760688 3.512600 3.034477 3.514051 2.354015 19 C 4.216155 4.946312 4.339655 4.676347 3.704422 20 H 4.579577 5.158210 4.692386 4.820496 4.337606 21 H 4.754016 5.432616 5.099823 5.575263 3.986310 22 H 4.633955 5.500217 4.445006 4.727753 4.128561 6 7 8 9 10 6 C 0.000000 7 H 3.175796 0.000000 8 H 1.092737 2.999640 0.000000 9 C 1.483156 4.452761 2.144928 0.000000 10 O 2.455512 5.182984 3.290335 1.206537 0.000000 11 O 2.312079 5.123647 2.348176 1.385437 2.258466 12 C 3.673920 6.422028 3.773938 2.420425 2.685262 13 H 4.308433 7.004066 4.193889 3.255251 3.694563 14 H 4.023651 6.967394 4.372834 2.610357 2.447204 15 H 4.042653 6.428405 4.108736 2.823150 2.949056 16 C 3.084097 2.152608 3.518282 3.841382 4.081195 17 O 3.994526 2.622566 4.250916 4.589282 4.788225 18 O 3.368098 3.294058 4.135480 3.873274 3.763906 19 C 4.507819 4.533373 5.302295 4.632523 4.193568 20 H 5.115016 5.224932 6.002483 5.247544 4.704600 21 H 5.170656 4.603917 5.819457 5.381999 5.042873 22 H 4.366048 4.987460 5.187842 4.144799 3.521046 11 12 13 14 15 11 O 0.000000 12 C 1.451166 0.000000 13 H 2.004896 1.094631 0.000000 14 H 2.103077 1.095796 1.815112 0.000000 15 H 2.073356 1.094363 1.814583 1.802756 0.000000 16 C 4.886851 5.933563 6.782007 6.247618 5.791818 17 O 5.479995 6.387897 7.233414 6.790581 6.046698 18 O 5.145006 6.085421 7.028371 6.156678 6.030731 19 C 5.886611 6.558464 7.589652 6.521181 6.335701 20 H 6.576143 7.244339 8.283027 7.077399 7.118132 21 H 6.540522 7.204745 8.217669 7.275518 6.856881 22 H 5.335618 5.808581 6.875185 5.709983 5.520372 16 17 18 19 20 16 C 0.000000 17 O 1.211940 0.000000 18 O 1.374884 2.259304 0.000000 19 C 2.408311 2.683208 1.457652 0.000000 20 H 3.221626 3.641655 2.006185 1.094170 0.000000 21 H 2.559732 2.348391 2.111910 1.095923 1.816340 22 H 2.870392 3.087994 2.074089 1.095077 1.812860 21 22 21 H 0.000000 22 H 1.808115 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.217010 2.048077 -0.483213 2 1 0 1.771333 2.916646 -0.814534 3 6 0 -0.031950 1.584214 -1.016585 4 1 0 -0.331647 1.554166 -2.057408 5 6 0 1.550567 1.341189 0.653501 6 6 0 -0.814226 1.073258 -0.004789 7 1 0 1.822330 1.876067 1.573107 8 1 0 -1.087466 1.655433 0.878663 9 6 0 -1.760779 -0.043026 -0.244994 10 8 0 -1.665072 -1.044105 -0.911636 11 8 0 -2.903786 0.217974 0.493145 12 6 0 -3.912354 -0.824293 0.541649 13 1 0 -4.803042 -0.289595 0.886599 14 1 0 -4.058405 -1.264668 -0.451079 15 1 0 -3.586679 -1.583500 1.259403 16 6 0 1.971682 -0.068914 0.662906 17 8 0 2.381971 -0.685622 1.622142 18 8 0 2.057803 -0.578343 -0.611211 19 6 0 2.416936 -1.986523 -0.724353 20 1 0 2.860112 -2.042796 -1.723170 21 1 0 3.129191 -2.270561 0.058630 22 1 0 1.495634 -2.574323 -0.654460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4214886 0.5455037 0.4807616 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 414.8438077395 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998262 -0.048423 0.032103 -0.009910 Ang= -6.76 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) = -0.150345397306 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010796244 0.005532546 0.006346429 2 1 -0.005431910 0.006708713 0.002886207 3 6 0.001451692 -0.012814286 0.000774058 4 1 0.006321957 -0.005642646 -0.003332508 5 6 0.019901545 0.006457672 0.000470359 6 6 -0.018649320 0.010406329 -0.018310213 7 1 0.010158435 -0.000963612 -0.002552186 8 1 0.014276621 -0.010259390 0.009591865 9 6 -0.005386073 0.004271120 -0.002041446 10 8 0.002918750 -0.000467545 -0.000338524 11 8 0.000674064 -0.001176077 0.001621800 12 6 -0.000109213 0.000268291 -0.000749368 13 1 0.000007865 0.000052423 0.000058381 14 1 -0.000040216 0.000021531 -0.000028135 15 1 -0.000093019 0.000078197 0.000005606 16 6 -0.009396063 -0.001175195 0.007406374 17 8 -0.003353564 -0.001976360 0.001096692 18 8 -0.003525393 -0.001284024 -0.002852164 19 6 0.000950483 0.001520722 -0.000093205 20 1 0.000078459 -0.000160463 -0.000187573 21 1 0.000136589 -0.000194530 0.000011892 22 1 -0.000095446 0.000796585 0.000215661 ------------------------------------------------------------------- Cartesian Forces: Max 0.019901545 RMS 0.006171431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020107041 RMS 0.005776799 Search for a saddle point. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00245 -0.00085 0.00023 0.00066 0.00148 Eigenvalues --- 0.01519 0.01653 0.01702 0.02588 0.02762 Eigenvalues --- 0.03319 0.04712 0.04904 0.05415 0.06012 Eigenvalues --- 0.06025 0.06049 0.06056 0.07131 0.08934 Eigenvalues --- 0.09248 0.10998 0.11213 0.11382 0.11440 Eigenvalues --- 0.13113 0.13745 0.14123 0.14246 0.14329 Eigenvalues --- 0.14647 0.14946 0.15004 0.17617 0.18214 Eigenvalues --- 0.21519 0.21895 0.24323 0.25881 0.25908 Eigenvalues --- 0.25965 0.26225 0.26274 0.26630 0.27128 Eigenvalues --- 0.27691 0.27718 0.30784 0.36184 0.36376 Eigenvalues --- 0.38591 0.39435 0.40900 0.48455 0.50645 Eigenvalues --- 0.51361 0.70462 0.90982 0.91044 1.01001 Eigenvectors required to have negative eigenvalues: D8 D6 D11 D9 D13 1 0.37551 0.36883 0.35254 0.34798 -0.20977 D7 D14 D5 D12 D10 1 0.20736 -0.20307 0.20067 0.18188 0.17732 RFO step: Lambda0=4.142574815D-02 Lambda=-1.71690946D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.22390237 RMS(Int)= 0.06199518 Iteration 2 RMS(Cart)= 0.13992882 RMS(Int)= 0.02195210 Iteration 3 RMS(Cart)= 0.03822656 RMS(Int)= 0.00123776 Iteration 4 RMS(Cart)= 0.00153440 RMS(Int)= 0.00069717 Iteration 5 RMS(Cart)= 0.00000303 RMS(Int)= 0.00069717 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04533 0.00109 0.00000 -0.00785 -0.00785 2.03747 R2 2.71197 0.00636 0.00000 -0.02436 -0.02436 2.68761 R3 2.60691 0.00271 0.00000 0.03712 0.03712 2.64403 R4 2.04757 0.00086 0.00000 -0.00686 -0.00686 2.04071 R5 2.60259 -0.00391 0.00000 0.03089 0.03089 2.63347 R6 2.07494 0.00027 0.00000 0.00171 0.00171 2.07664 R7 2.78106 -0.00048 0.00000 0.00830 0.00830 2.78936 R8 2.06497 0.00085 0.00000 0.00199 0.00199 2.06696 R9 2.80276 -0.00001 0.00000 0.00871 0.00871 2.81147 R10 2.28002 0.00052 0.00000 -0.00015 -0.00015 2.27987 R11 2.61810 -0.00004 0.00000 -0.00162 -0.00162 2.61648 R12 2.74231 -0.00001 0.00000 0.00037 0.00037 2.74267 R13 2.06855 0.00004 0.00000 -0.00033 -0.00033 2.06822 R14 2.07075 0.00003 0.00000 -0.00027 -0.00027 2.07048 R15 2.06805 -0.00008 0.00000 0.00043 0.00043 2.06848 R16 2.29024 0.00130 0.00000 -0.00106 -0.00106 2.28917 R17 2.59815 0.00254 0.00000 0.00108 0.00108 2.59924 R18 2.75456 -0.00178 0.00000 -0.00188 -0.00188 2.75268 R19 2.06768 0.00020 0.00000 0.00102 0.00102 2.06870 R20 2.07099 0.00017 0.00000 -0.00291 -0.00291 2.06808 R21 2.06939 -0.00025 0.00000 -0.00082 -0.00082 2.06858 A1 2.20351 -0.01072 0.00000 0.04344 0.04345 2.24696 A2 2.14077 -0.00710 0.00000 0.02707 0.02708 2.16785 A3 1.92949 0.01854 0.00000 -0.06979 -0.06979 1.85970 A4 2.22269 -0.01264 0.00000 0.02913 0.02911 2.25179 A5 1.91899 0.01707 0.00000 -0.06966 -0.06968 1.84932 A6 2.13923 -0.00437 0.00000 0.04133 0.04131 2.18054 A7 2.09479 -0.00260 0.00000 -0.01742 -0.02055 2.07424 A8 2.17175 0.00536 0.00000 -0.00955 -0.01253 2.15923 A9 1.97206 -0.00098 0.00000 -0.01329 -0.01652 1.95553 A10 2.13925 0.00294 0.00000 -0.02406 -0.02561 2.11363 A11 2.12087 -0.00478 0.00000 -0.01580 -0.01747 2.10341 A12 1.95232 0.00415 0.00000 0.00274 0.00078 1.95310 A13 2.29606 -0.00423 0.00000 -0.00801 -0.00803 2.28803 A14 1.87387 0.00209 0.00000 0.00309 0.00306 1.87693 A15 2.11312 0.00212 0.00000 0.00512 0.00509 2.11822 A16 2.04417 -0.00006 0.00000 -0.00032 -0.00032 2.04385 A17 1.79796 -0.00013 0.00000 -0.00031 -0.00031 1.79765 A18 1.92943 0.00004 0.00000 -0.00131 -0.00131 1.92812 A19 1.88952 0.00010 0.00000 -0.00014 -0.00015 1.88938 A20 1.95341 0.00001 0.00000 0.00125 0.00125 1.95466 A21 1.95448 -0.00006 0.00000 -0.00046 -0.00046 1.95402 A22 1.93375 0.00004 0.00000 0.00079 0.00079 1.93455 A23 2.20124 0.00277 0.00000 -0.01032 -0.01045 2.19079 A24 1.94661 -0.00403 0.00000 0.01652 0.01640 1.96301 A25 2.12202 0.00181 0.00000 -0.00183 -0.00194 2.12007 A26 2.03232 0.00109 0.00000 -0.00659 -0.00659 2.02573 A27 1.79295 0.00042 0.00000 -0.01336 -0.01340 1.77956 A28 1.93376 0.00044 0.00000 -0.01619 -0.01620 1.91756 A29 1.88212 -0.00140 0.00000 0.02746 0.02750 1.90961 A30 1.95586 -0.00004 0.00000 0.00632 0.00620 1.96207 A31 1.95133 0.00023 0.00000 0.00169 0.00172 1.95305 A32 1.94128 0.00029 0.00000 -0.00575 -0.00570 1.93558 D1 0.70343 -0.00605 0.00000 0.16310 0.16311 0.86654 D2 -2.50991 -0.00500 0.00000 0.17669 0.17669 -2.33322 D3 -2.58300 -0.00079 0.00000 0.16945 0.16945 -2.41355 D4 0.48685 0.00027 0.00000 0.18304 0.18303 0.66988 D5 0.75416 -0.00923 0.00000 0.10225 0.10267 0.85683 D6 -2.04844 -0.01553 0.00000 0.25341 0.25301 -1.79543 D7 -2.24874 -0.01381 0.00000 0.09415 0.09455 -2.15419 D8 1.23184 -0.02011 0.00000 0.24531 0.24490 1.47674 D9 0.98381 -0.01438 0.00000 0.20518 0.20464 1.18845 D10 -2.58534 -0.00677 0.00000 0.09877 0.09931 -2.48603 D11 -2.22545 -0.01385 0.00000 0.21772 0.21719 -2.00826 D12 0.48859 -0.00624 0.00000 0.11131 0.11186 0.60045 D13 3.02173 0.00491 0.00000 -0.45187 -0.45167 2.57006 D14 0.05382 0.00124 0.00000 -0.48029 -0.48005 -0.42622 D15 0.19824 -0.00061 0.00000 -0.30925 -0.30950 -0.11126 D16 -2.76967 -0.00429 0.00000 -0.33768 -0.33787 -3.10754 D17 0.69514 -0.00334 0.00000 -0.18065 -0.18046 0.51468 D18 -2.46446 -0.00417 0.00000 -0.16739 -0.16724 -2.63169 D19 -2.83248 0.00353 0.00000 -0.28225 -0.28241 -3.11489 D20 0.29111 0.00270 0.00000 -0.26899 -0.26919 0.02193 D21 -3.01474 -0.00070 0.00000 0.01105 0.01101 -3.00373 D22 0.11112 -0.00150 0.00000 0.02248 0.02252 0.13364 D23 -2.84203 -0.00002 0.00000 -0.02161 -0.02161 -2.86364 D24 -0.75240 -0.00006 0.00000 -0.02094 -0.02094 -0.77334 D25 1.36872 0.00007 0.00000 -0.02086 -0.02086 1.34786 D26 -3.10119 0.00105 0.00000 0.00633 0.00640 -3.09479 D27 0.20500 -0.00258 0.00000 -0.01952 -0.01959 0.18542 D28 -2.70721 -0.00026 0.00000 -0.36584 -0.36597 -3.07317 D29 -0.61545 0.00015 0.00000 -0.37377 -0.37362 -0.98907 D30 1.51285 -0.00012 0.00000 -0.37304 -0.37306 1.13979 Item Value Threshold Converged? Maximum Force 0.020107 0.000450 NO RMS Force 0.005777 0.000300 NO Maximum Displacement 0.955075 0.001800 NO RMS Displacement 0.300586 0.001200 NO Predicted change in Energy= 2.556063D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.180370 0.032271 0.102108 2 1 0 -1.451301 0.825347 0.057696 3 6 0 -3.378061 -0.118804 -0.649843 4 1 0 -3.524281 -0.046534 -1.717354 5 6 0 -2.192123 -0.971766 1.076493 6 6 0 -4.366287 -0.466122 0.269303 7 1 0 -2.109395 -0.685131 2.134134 8 1 0 -4.714163 0.247579 1.021625 9 6 0 -5.421866 -1.450294 -0.092093 10 8 0 -5.405897 -2.387118 -0.852122 11 8 0 -6.556165 -1.131517 0.635101 12 6 0 -7.664485 -2.066659 0.575274 13 1 0 -8.503534 -1.478920 0.960494 14 1 0 -7.833163 -2.395528 -0.456155 15 1 0 -7.430030 -2.918021 1.222070 16 6 0 -1.722436 -2.350607 0.837828 17 8 0 -1.191448 -3.065370 1.659169 18 8 0 -1.781986 -2.703841 -0.490163 19 6 0 -1.393200 -4.071489 -0.806752 20 1 0 -1.454296 -4.077487 -1.899740 21 1 0 -0.378466 -4.263048 -0.444404 22 1 0 -2.107269 -4.766777 -0.354064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078185 0.000000 3 C 1.422222 2.259299 0.000000 4 H 2.263349 2.864999 1.079900 0.000000 5 C 1.399162 2.194624 2.261465 3.230523 0.000000 6 C 2.248240 3.195279 1.393575 2.198143 2.373652 7 H 2.156115 2.650703 3.111393 4.152550 1.098912 8 H 2.704067 3.450977 2.170993 3.000722 2.801874 9 C 3.569735 4.578903 2.502217 2.865806 3.467826 10 O 4.143431 5.175570 3.049309 3.125290 4.006385 11 O 4.559174 5.497485 3.574495 3.987926 4.389216 12 C 5.891088 6.872790 4.865027 5.145711 5.603282 13 H 6.557662 7.473866 5.541984 5.832287 6.332818 14 H 6.177373 7.167024 5.006888 5.067037 6.016431 15 H 6.125150 7.149389 5.268598 5.669262 5.589702 16 C 2.535566 3.281585 3.152016 3.883858 1.476066 17 O 3.605244 4.215438 4.335327 5.094741 2.392497 18 O 2.827685 3.586735 3.042264 3.406299 2.371225 19 C 4.276272 4.972891 4.425834 4.644455 3.713916 20 H 4.628681 5.279142 4.575400 4.535051 4.364385 21 H 4.689914 5.224446 5.120013 5.412536 4.054012 22 H 4.821234 5.645501 4.827634 5.113431 4.056575 6 7 8 9 10 6 C 0.000000 7 H 2.935835 0.000000 8 H 1.093789 2.982020 0.000000 9 C 1.487766 4.063745 2.150345 0.000000 10 O 2.455322 4.762500 3.306214 1.206457 0.000000 11 O 2.317784 4.713823 2.333298 1.384581 2.260859 12 C 3.678784 5.932765 3.776153 2.419634 2.690980 13 H 4.315127 6.549241 4.164597 3.256600 3.702129 14 H 4.033377 6.511265 4.347184 2.615409 2.459366 15 H 4.038080 5.841816 4.175780 2.813178 2.946395 16 C 3.296128 2.145683 3.966710 3.919323 4.052795 17 O 4.332139 2.594948 4.877665 4.855082 4.952594 18 O 3.501827 3.327059 4.426517 3.870215 3.655689 19 C 4.795395 4.541933 5.746835 4.859172 4.352115 20 H 5.121172 5.311249 6.153642 5.090319 4.423800 21 H 5.552364 4.737769 6.425984 5.785463 5.381487 22 H 4.897692 4.780268 5.816544 4.696194 4.097778 11 12 13 14 15 11 O 0.000000 12 C 1.451360 0.000000 13 H 2.004699 1.094457 0.000000 14 H 2.102210 1.095652 1.815616 0.000000 15 H 2.073589 1.094592 1.814345 1.803317 0.000000 16 C 4.989210 5.954621 6.837995 6.246390 5.748585 17 O 5.793850 6.638709 7.514757 7.002546 6.255611 18 O 5.150846 6.012068 6.984559 6.059122 5.905761 19 C 6.113803 6.727433 7.771836 6.663700 6.472242 20 H 6.413520 6.981087 8.038984 6.752990 6.841013 21 H 7.009692 7.677886 8.702979 7.685068 7.369585 22 H 5.829772 6.247956 7.310970 6.198315 5.850972 16 17 18 19 20 16 C 0.000000 17 O 1.211378 0.000000 18 O 1.375457 2.258111 0.000000 19 C 2.403013 2.670907 1.456654 0.000000 20 H 3.247813 3.709353 1.995292 1.094711 0.000000 21 H 2.666046 2.553506 2.098353 1.094383 1.819298 22 H 2.721503 2.790452 2.092854 1.094645 1.814004 21 22 21 H 0.000000 22 H 1.802960 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059000 2.064807 -0.420997 2 1 0 1.606965 2.972259 -0.617842 3 6 0 -0.086394 1.553551 -1.091373 4 1 0 -0.251958 1.421745 -2.150335 5 6 0 1.263065 1.249636 0.697710 6 6 0 -0.974345 1.164404 -0.090295 7 1 0 1.291854 1.713474 1.693518 8 1 0 -1.457665 1.903650 0.554913 9 6 0 -1.804817 -0.059495 -0.251021 10 8 0 -1.599823 -1.083165 -0.855683 11 8 0 -2.975453 0.133882 0.462620 12 6 0 -3.865581 -1.004914 0.594004 13 1 0 -4.805737 -0.546591 0.916311 14 1 0 -3.969476 -1.522856 -0.365889 15 1 0 -3.454733 -1.675124 1.355683 16 6 0 2.007406 -0.024401 0.658275 17 8 0 2.681138 -0.474115 1.558985 18 8 0 2.013229 -0.591319 -0.594902 19 6 0 2.675562 -1.883593 -0.709734 20 1 0 2.609351 -2.077707 -1.785061 21 1 0 3.710476 -1.803218 -0.363082 22 1 0 2.124818 -2.627866 -0.125795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4515535 0.5293580 0.4688294 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 413.6690433801 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999623 0.007562 -0.002444 -0.026264 Ang= 3.14 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) = -0.121188554534 A.U. after 17 cycles NFock= 16 Conv=0.72D-08 -V/T= 0.9969 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 -0.008038384 0.000210563 -0.005414260 2 1 -0.004010769 0.004529245 0.001797749 3 6 0.006610793 0.000765576 0.001749889 4 1 0.003632890 -0.005292131 -0.001462738 5 6 0.012485136 0.014470273 0.014684166 6 6 -0.015718877 -0.005931634 -0.022378719 7 1 0.009482570 0.000052505 0.000381180 8 1 0.014989693 -0.009461207 0.014977372 9 6 -0.001963763 0.005516477 -0.003443793 10 8 0.001690975 -0.001285399 0.000366048 11 8 0.000646736 -0.001278500 0.002216318 12 6 0.000158356 0.000251294 -0.000612495 13 1 -0.000062686 0.000081107 -0.000003059 14 1 -0.000059220 0.000004202 -0.000061835 15 1 -0.000221348 0.000100077 -0.000127723 16 6 -0.014382605 -0.002245604 -0.004204222 17 8 -0.002755810 -0.000806694 0.001960553 18 8 -0.003482530 -0.001486961 0.000256108 19 6 0.000947010 0.001650814 -0.000212911 20 1 0.000057723 -0.000414297 -0.000374827 21 1 0.000151148 -0.000062683 -0.000027216 22 1 -0.000157040 0.000632976 -0.000065584 ------------------------------------------------------------------- Cartesian Forces: Max 0.022378719 RMS 0.006198592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021603727 RMS 0.005843046 Search for a saddle point. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00220 -0.00137 0.00023 0.00068 0.00285 Eigenvalues --- 0.01540 0.01692 0.01973 0.02600 0.02749 Eigenvalues --- 0.03342 0.04772 0.04942 0.05434 0.06012 Eigenvalues --- 0.06025 0.06049 0.06056 0.07134 0.08968 Eigenvalues --- 0.09246 0.10912 0.11141 0.11376 0.11439 Eigenvalues --- 0.13134 0.13741 0.14122 0.14244 0.14328 Eigenvalues --- 0.14641 0.14945 0.15002 0.17620 0.18216 Eigenvalues --- 0.21519 0.21895 0.24324 0.25882 0.25908 Eigenvalues --- 0.25972 0.26225 0.26274 0.26629 0.27127 Eigenvalues --- 0.27691 0.27718 0.30786 0.36187 0.36378 Eigenvalues --- 0.38608 0.39437 0.40895 0.48537 0.50645 Eigenvalues --- 0.51370 0.70461 0.90985 0.91044 1.01041 Eigenvectors required to have negative eigenvalues: D29 D30 D19 D20 D28 1 -0.33426 -0.32782 -0.32609 -0.32590 -0.32584 D9 D11 D17 D18 D8 1 0.28022 0.25020 -0.22816 -0.22797 0.21536 RFO step: Lambda0=1.938112483D-02 Lambda=-4.40145252D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.30291089 RMS(Int)= 0.12109272 Iteration 2 RMS(Cart)= 0.32505092 RMS(Int)= 0.07709527 Iteration 3 RMS(Cart)= 0.21560597 RMS(Int)= 0.02329137 Iteration 4 RMS(Cart)= 0.03599658 RMS(Int)= 0.00114800 Iteration 5 RMS(Cart)= 0.00140151 RMS(Int)= 0.00025759 Iteration 6 RMS(Cart)= 0.00000272 RMS(Int)= 0.00025759 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025759 Iteration 1 RMS(Cart)= 0.30969395 RMS(Int)= 0.10340462 Iteration 2 RMS(Cart)= 0.31746568 RMS(Int)= 0.05740402 Iteration 3 RMS(Cart)= 0.14872724 RMS(Int)= 0.01174329 Iteration 4 RMS(Cart)= 0.01323204 RMS(Int)= 0.00022174 Iteration 5 RMS(Cart)= 0.00011487 RMS(Int)= 0.00020991 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020991 ITry= 2 IFail=0 DXMaxC= 2.97D+00 DCOld= 3.23D+00 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03747 0.00055 0.00000 0.01519 0.01367 2.05115 R2 2.68761 -0.00177 0.00000 0.00436 0.00392 2.69153 R3 2.64403 0.00015 0.00000 -0.02577 -0.02319 2.62084 R4 2.04071 0.00060 0.00000 0.01663 0.01496 2.05568 R5 2.63347 -0.00261 0.00000 -0.02828 -0.02545 2.60802 R6 2.07664 0.00109 0.00000 0.01636 0.01473 2.09137 R7 2.78936 -0.00326 0.00000 -0.01693 -0.01524 2.77412 R8 2.06696 -0.00064 0.00000 -0.00473 -0.00426 2.06271 R9 2.81147 -0.00197 0.00000 -0.00880 -0.00792 2.80355 R10 2.27987 0.00079 0.00000 0.00506 0.00456 2.28443 R11 2.61648 0.00017 0.00000 -0.00264 -0.00237 2.61411 R12 2.74267 -0.00011 0.00000 -0.00130 -0.00117 2.74150 R13 2.06822 0.00009 0.00000 0.00177 0.00160 2.06982 R14 2.07048 0.00007 0.00000 0.00012 0.00011 2.07059 R15 2.06848 -0.00020 0.00000 -0.00249 -0.00224 2.06624 R16 2.28917 0.00060 0.00000 -0.00146 -0.00132 2.28786 R17 2.59924 0.00044 0.00000 0.00843 0.00759 2.60682 R18 2.75268 -0.00128 0.00000 -0.01077 -0.00970 2.74298 R19 2.06870 0.00037 0.00000 0.00506 0.00456 2.07326 R20 2.06808 0.00014 0.00000 -0.00352 -0.00317 2.06491 R21 2.06858 -0.00033 0.00000 -0.00469 -0.00422 2.06436 A1 2.24696 -0.00157 0.00000 -0.06680 -0.06011 2.18684 A2 2.16785 -0.00222 0.00000 -0.06761 -0.06085 2.10699 A3 1.85970 0.00357 0.00000 0.13210 0.11889 1.97859 A4 2.25179 -0.00403 0.00000 -0.07993 -0.07238 2.17941 A5 1.84932 0.00466 0.00000 0.12078 0.10821 1.95752 A6 2.18054 -0.00098 0.00000 -0.04436 -0.04047 2.14007 A7 2.07424 -0.00332 0.00000 -0.05552 -0.05042 2.02382 A8 2.15923 0.00629 0.00000 0.08244 0.07394 2.23317 A9 1.95553 0.00073 0.00000 -0.00788 -0.00721 1.94833 A10 2.11363 0.00379 0.00000 0.03288 0.02943 2.14307 A11 2.10341 -0.00379 0.00000 -0.04580 -0.04140 2.06200 A12 1.95310 0.00374 0.00000 0.03589 0.03209 1.98519 A13 2.28803 -0.00189 0.00000 -0.01344 -0.01213 2.27590 A14 1.87693 0.00089 0.00000 0.01061 0.00951 1.88644 A15 2.11822 0.00099 0.00000 0.00274 0.00243 2.12064 A16 2.04385 -0.00016 0.00000 0.00012 0.00011 2.04397 A17 1.79765 -0.00012 0.00000 -0.00375 -0.00337 1.79428 A18 1.92812 -0.00001 0.00000 -0.00154 -0.00139 1.92673 A19 1.88938 0.00032 0.00000 0.00755 0.00679 1.89617 A20 1.95466 -0.00007 0.00000 -0.00027 -0.00025 1.95441 A21 1.95402 -0.00007 0.00000 -0.00313 -0.00282 1.95120 A22 1.93455 -0.00005 0.00000 0.00113 0.00101 1.93556 A23 2.19079 -0.00018 0.00000 -0.00074 -0.00075 2.19003 A24 1.96301 -0.00203 0.00000 -0.00430 -0.00396 1.95905 A25 2.12007 0.00254 0.00000 0.00858 0.00763 2.12771 A26 2.02573 0.00106 0.00000 -0.00131 -0.00118 2.02455 A27 1.77956 0.00076 0.00000 -0.01589 -0.01434 1.76522 A28 1.91756 0.00021 0.00000 -0.02015 -0.01817 1.89940 A29 1.90961 -0.00102 0.00000 0.03825 0.03446 1.94408 A30 1.96207 -0.00014 0.00000 0.00497 0.00433 1.96640 A31 1.95305 -0.00009 0.00000 -0.00949 -0.00849 1.94456 A32 1.93558 0.00027 0.00000 0.00200 0.00184 1.93742 D1 0.86654 -0.00835 0.00000 -0.23289 -0.20999 0.65654 D2 -2.33322 -0.01483 0.00000 -0.29913 -0.26887 -2.60209 D3 -2.41355 -0.01029 0.00000 -0.25350 -0.22850 -2.64205 D4 0.66988 -0.01676 0.00000 -0.31974 -0.28738 0.38250 D5 0.85683 -0.01249 0.00000 -0.12888 -0.11639 0.74044 D6 -1.79543 -0.02160 0.00000 -0.17121 -0.15373 -1.94917 D7 -2.15419 -0.01071 0.00000 -0.10846 -0.09797 -2.25215 D8 1.47674 -0.01981 0.00000 -0.15079 -0.13531 1.34143 D9 1.18845 -0.01319 0.00000 -0.04555 -0.04071 1.14774 D10 -2.48603 -0.00393 0.00000 0.01493 0.01385 -2.47218 D11 -2.00826 -0.01947 0.00000 -0.11018 -0.09958 -2.10784 D12 0.60045 -0.01021 0.00000 -0.04970 -0.04502 0.55543 D13 2.57006 0.00541 0.00000 -0.08182 -0.07322 2.49685 D14 -0.42622 0.00267 0.00000 -0.10997 -0.09852 -0.52474 D15 -0.11126 -0.00202 0.00000 -0.10765 -0.09734 -0.20860 D16 -3.10754 -0.00475 0.00000 -0.13580 -0.12265 3.05300 D17 0.51468 -0.00389 0.00000 -0.45540 -0.40986 0.10482 D18 -2.63169 -0.00537 0.00000 -0.47477 -0.42723 -3.05892 D19 -3.11489 0.00485 0.00000 -0.39810 -0.35835 2.80995 D20 0.02193 0.00338 0.00000 -0.41747 -0.37572 -0.35380 D21 -3.00373 -0.00062 0.00000 -0.01906 -0.01709 -3.02082 D22 0.13364 -0.00193 0.00000 -0.03621 -0.03265 0.10099 D23 -2.86364 0.00008 0.00000 -0.03300 -0.02970 -2.89334 D24 -0.77334 -0.00007 0.00000 -0.03616 -0.03254 -0.80588 D25 1.34786 0.00007 0.00000 -0.03088 -0.02779 1.32007 D26 -3.09479 -0.00017 0.00000 -0.00368 -0.00327 -3.09806 D27 0.18542 -0.00255 0.00000 -0.02971 -0.02679 0.15863 D28 -3.07317 -0.00013 0.00000 -0.52054 -0.46867 2.74135 D29 -0.98907 0.00022 0.00000 -0.53230 -0.47891 -1.46799 D30 1.13979 0.00002 0.00000 -0.51804 -0.46621 0.67357 Item Value Threshold Converged? Maximum Force 0.021604 0.000450 NO RMS Force 0.005843 0.000300 NO Maximum Displacement 2.967355 0.001800 NO RMS Displacement 0.733326 0.001200 NO Predicted change in Energy=-2.761786D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.033229 0.186787 0.064735 2 1 0 -1.263671 0.932339 -0.108673 3 6 0 -3.323885 0.180762 -0.537593 4 1 0 -3.532548 0.474223 -1.564086 5 6 0 -1.891479 -0.756979 1.071052 6 6 0 -4.278906 -0.383385 0.283602 7 1 0 -1.495848 -0.382273 2.034312 8 1 0 -4.583962 0.065511 1.230643 9 6 0 -5.324060 -1.232440 -0.339093 10 8 0 -5.446593 -1.614207 -1.479532 11 8 0 -6.224223 -1.597128 0.645945 12 6 0 -7.247251 -2.559644 0.283145 13 1 0 -7.960252 -2.479645 1.110741 14 1 0 -7.701477 -2.290461 -0.676959 15 1 0 -6.791589 -3.552383 0.234374 16 6 0 -1.690242 -2.204229 0.929651 17 8 0 -0.989262 -2.888992 1.640619 18 8 0 -2.277198 -2.703783 -0.214407 19 6 0 -2.176066 -4.138938 -0.406824 20 1 0 -3.024552 -4.323188 -1.077498 21 1 0 -1.214022 -4.365316 -0.872901 22 1 0 -2.289905 -4.676466 0.537351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085421 0.000000 3 C 1.424299 2.234575 0.000000 4 H 2.232405 2.734210 1.087818 0.000000 5 C 1.386889 2.153994 2.349230 3.339598 0.000000 6 C 2.327244 3.313104 1.380105 2.169446 2.541546 7 H 2.119396 2.524776 3.205217 4.222582 1.106705 8 H 2.807185 3.683679 2.174335 3.013806 2.819827 9 C 3.606501 4.607182 2.457080 2.760946 3.741281 10 O 4.156848 5.085370 2.935141 2.834123 4.458604 11 O 4.591796 5.619140 3.601891 4.052142 4.433874 12 C 5.897170 6.939071 4.855537 5.139614 5.705672 13 H 6.582825 7.613988 5.593807 5.956896 6.308658 14 H 6.230241 7.221824 5.028885 5.080398 6.258050 15 H 6.054102 7.126591 5.153375 5.483554 5.703103 16 C 2.565673 3.331387 3.241879 4.097184 1.468001 17 O 3.610221 4.211638 4.429273 5.296192 2.384090 18 O 2.914247 3.776215 3.085548 3.673861 2.364579 19 C 4.353696 5.161319 4.471510 4.945761 3.701724 20 H 4.756815 5.626712 4.546061 4.848709 4.314855 21 H 4.719312 5.352725 5.023025 5.410586 4.154275 22 H 4.892901 5.738397 5.081071 5.699982 3.975671 6 7 8 9 10 6 C 0.000000 7 H 3.287917 0.000000 8 H 1.091537 3.222241 0.000000 9 C 1.483573 4.583779 2.167139 0.000000 10 O 2.446846 5.428917 3.303124 1.208868 0.000000 11 O 2.321363 5.075526 2.407633 1.383326 2.263328 12 C 3.680649 6.394229 3.857758 2.418122 2.691329 13 H 4.316338 6.858605 4.229838 3.256847 3.711736 14 H 4.034056 7.035766 4.348385 2.624057 2.487157 15 H 4.044570 6.429171 4.353771 2.804397 2.915993 16 C 3.230175 2.139530 3.689977 3.969725 4.501384 17 O 4.352162 2.587521 4.671085 5.045185 5.588221 18 O 3.104689 3.325155 3.883081 3.385818 3.582287 19 C 4.359220 4.531487 5.114357 4.285112 4.268643 20 H 4.352935 5.248915 5.198072 3.922461 3.656022 21 H 5.156238 4.939225 5.950935 5.195409 5.084414 22 H 4.738255 4.616439 5.313163 4.672854 4.838381 11 12 13 14 15 11 O 0.000000 12 C 1.450740 0.000000 13 H 2.002166 1.095302 0.000000 14 H 2.100730 1.095711 1.816213 0.000000 15 H 2.077093 1.093407 1.812336 1.803018 0.000000 16 C 4.583235 5.605768 6.278668 6.222827 5.322092 17 O 5.482983 6.411991 7.003073 7.126236 6.007046 18 O 4.188543 4.996975 5.839808 5.459633 4.615327 19 C 4.894558 5.356038 6.205890 5.832667 4.696619 20 H 4.543078 4.774162 5.705101 5.115275 4.062722 21 H 5.922151 6.402870 7.280262 6.813993 5.744229 22 H 4.997297 5.396373 6.107998 6.037606 4.649787 16 17 18 19 20 16 C 0.000000 17 O 1.210681 0.000000 18 O 1.379471 2.265878 0.000000 19 C 2.401101 2.676358 1.451524 0.000000 20 H 3.209208 3.686120 1.981397 1.097123 0.000000 21 H 2.854168 2.923667 2.079579 1.092705 1.822540 22 H 2.573995 2.470613 2.111109 1.092412 1.808936 21 22 21 H 0.000000 22 H 1.800875 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392836 2.064086 -0.282938 2 1 0 2.056388 2.879139 -0.554095 3 6 0 0.027247 1.950622 -0.671422 4 1 0 -0.369407 2.240465 -1.641991 5 6 0 1.777039 1.120959 0.658529 6 6 0 -0.729639 1.288897 0.274058 7 1 0 2.289113 1.514433 1.557281 8 1 0 -0.915414 1.692882 1.270921 9 6 0 -1.783838 0.358617 -0.199475 10 8 0 -2.055498 -0.014228 -1.316861 11 8 0 -2.477659 -0.102165 0.905008 12 6 0 -3.458205 -1.147612 0.680915 13 1 0 -4.032203 -1.146063 1.613765 14 1 0 -4.083397 -0.905312 -0.185692 15 1 0 -2.931795 -2.093957 0.529717 16 6 0 2.077921 -0.299567 0.442654 17 8 0 2.941541 -0.929245 1.011348 18 8 0 1.359400 -0.831808 -0.607769 19 6 0 1.552577 -2.248555 -0.857632 20 1 0 0.626094 -2.498231 -1.389581 21 1 0 2.442585 -2.379085 -1.477997 22 1 0 1.640140 -2.809380 0.075733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3037295 0.6071998 0.5021781 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 417.0290138883 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991574 -0.094420 -0.059296 0.065952 Ang= -14.89 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) = -0.142654913023 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 0.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010149500 0.002606806 0.014907545 2 1 -0.004551282 0.007421702 0.003829064 3 6 0.005066165 -0.016698273 -0.004594766 4 1 0.003429564 -0.007466272 -0.003827539 5 6 0.022792606 0.014531712 0.001221233 6 6 -0.019361325 0.017555424 -0.018838113 7 1 0.008258286 -0.003248864 -0.002943432 8 1 0.015292475 -0.015165521 0.010918051 9 6 -0.004152860 0.002286070 -0.000223172 10 8 0.000170594 -0.000295131 -0.000357298 11 8 0.001830549 0.000076128 0.000648781 12 6 -0.000532043 0.000609631 -0.000519081 13 1 0.000071674 0.000117468 -0.000068504 14 1 0.000042545 -0.000090751 0.000004048 15 1 0.000190062 -0.000175755 -0.000123537 16 6 -0.015289719 0.001317862 -0.004522147 17 8 -0.002185290 -0.001556692 0.002115467 18 8 -0.000257314 -0.000079796 0.006135209 19 6 -0.002103415 -0.000104440 -0.003680871 20 1 0.000669224 -0.001982968 -0.001348460 21 1 0.000209734 0.000306196 -0.000177594 22 1 0.000559267 0.000035465 0.001445114 ------------------------------------------------------------------- Cartesian Forces: Max 0.022792606 RMS 0.007416733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019360629 RMS 0.005128970 Search for a saddle point. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00262 0.00023 0.00036 0.00069 0.00262 Eigenvalues --- 0.01548 0.01692 0.02198 0.02667 0.02763 Eigenvalues --- 0.03422 0.04836 0.05068 0.05518 0.06012 Eigenvalues --- 0.06025 0.06052 0.06062 0.07145 0.09008 Eigenvalues --- 0.09263 0.10976 0.11172 0.11378 0.11438 Eigenvalues --- 0.13168 0.13750 0.14142 0.14245 0.14343 Eigenvalues --- 0.14647 0.14946 0.15000 0.17625 0.18218 Eigenvalues --- 0.21524 0.21919 0.24325 0.25882 0.25908 Eigenvalues --- 0.25984 0.26225 0.26274 0.26630 0.27128 Eigenvalues --- 0.27691 0.27718 0.30786 0.36204 0.36388 Eigenvalues --- 0.38620 0.39460 0.40910 0.48588 0.50650 Eigenvalues --- 0.51407 0.70479 0.90985 0.91044 1.01079 Eigenvectors required to have negative eigenvalues: D9 D11 D8 D6 D16 1 0.40167 0.37288 0.32035 0.31726 0.24683 D15 D10 D7 D5 D12 1 0.22970 0.22612 0.20067 0.19758 0.19732 RFO step: Lambda0=3.768433187D-02 Lambda=-2.22057706D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.22701240 RMS(Int)= 0.09739600 Iteration 2 RMS(Cart)= 0.21076587 RMS(Int)= 0.04720681 Iteration 3 RMS(Cart)= 0.12930207 RMS(Int)= 0.00932828 Iteration 4 RMS(Cart)= 0.01160912 RMS(Int)= 0.00020091 Iteration 5 RMS(Cart)= 0.00013538 RMS(Int)= 0.00018511 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05115 0.00126 0.00000 -0.00552 -0.00552 2.04562 R2 2.69153 0.00541 0.00000 -0.02571 -0.02571 2.66582 R3 2.62084 -0.00625 0.00000 0.02209 0.02209 2.64293 R4 2.05568 0.00094 0.00000 -0.00516 -0.00516 2.05052 R5 2.60802 -0.00264 0.00000 0.02583 0.02583 2.63385 R6 2.09137 -0.00071 0.00000 -0.00514 -0.00514 2.08623 R7 2.77412 -0.00048 0.00000 -0.00107 -0.00107 2.77305 R8 2.06271 -0.00104 0.00000 0.00042 0.00042 2.06312 R9 2.80355 0.00050 0.00000 0.00727 0.00727 2.81082 R10 2.28443 0.00041 0.00000 -0.00143 -0.00143 2.28300 R11 2.61411 -0.00123 0.00000 -0.00352 -0.00352 2.61059 R12 2.74150 0.00003 0.00000 0.00153 0.00153 2.74303 R13 2.06982 -0.00009 0.00000 -0.00061 -0.00061 2.06921 R14 2.07059 -0.00004 0.00000 -0.00036 -0.00036 2.07023 R15 2.06624 0.00024 0.00000 0.00132 0.00132 2.06756 R16 2.28786 0.00086 0.00000 0.00039 0.00039 2.28824 R17 2.60682 -0.00091 0.00000 0.00050 0.00050 2.60732 R18 2.74298 0.00218 0.00000 0.00480 0.00480 2.74778 R19 2.07326 0.00064 0.00000 -0.00350 -0.00350 2.06976 R20 2.06491 0.00020 0.00000 0.00347 0.00347 2.06839 R21 2.06436 0.00117 0.00000 0.00523 0.00523 2.06959 A1 2.18684 -0.00590 0.00000 0.03860 0.03833 2.22518 A2 2.10699 -0.00280 0.00000 0.02724 0.02694 2.13393 A3 1.97859 0.00928 0.00000 -0.05956 -0.05984 1.91875 A4 2.17941 -0.00471 0.00000 0.03445 0.03445 2.21386 A5 1.95752 0.00826 0.00000 -0.04515 -0.04515 1.91238 A6 2.14007 -0.00327 0.00000 0.01125 0.01125 2.15131 A7 2.02382 0.00149 0.00000 0.00996 0.00992 2.03374 A8 2.23317 -0.00013 0.00000 -0.02189 -0.02192 2.21125 A9 1.94833 0.00084 0.00000 0.00695 0.00692 1.95525 A10 2.14307 0.00300 0.00000 -0.01059 -0.01150 2.13156 A11 2.06200 -0.00001 0.00000 0.00120 0.00040 2.06240 A12 1.98519 0.00057 0.00000 -0.02130 -0.02213 1.96306 A13 2.27590 0.00031 0.00000 -0.00338 -0.00339 2.27251 A14 1.88644 -0.00081 0.00000 0.00019 0.00018 1.88661 A15 2.12064 0.00050 0.00000 0.00305 0.00304 2.12368 A16 2.04397 -0.00143 0.00000 -0.00006 -0.00006 2.04391 A17 1.79428 -0.00010 0.00000 0.00109 0.00109 1.79538 A18 1.92673 0.00007 0.00000 0.00090 0.00090 1.92763 A19 1.89617 -0.00011 0.00000 -0.00346 -0.00346 1.89271 A20 1.95441 0.00003 0.00000 0.00049 0.00049 1.95490 A21 1.95120 0.00017 0.00000 0.00106 0.00106 1.95226 A22 1.93556 -0.00007 0.00000 -0.00013 -0.00013 1.93542 A23 2.19003 0.00047 0.00000 0.03171 0.03166 2.22169 A24 1.95905 0.00028 0.00000 -0.03400 -0.03403 1.92502 A25 2.12771 -0.00053 0.00000 0.00065 0.00062 2.12833 A26 2.02455 0.00414 0.00000 0.00800 0.00800 2.03255 A27 1.76522 0.00394 0.00000 0.02250 0.02248 1.78770 A28 1.89940 -0.00128 0.00000 0.01525 0.01520 1.91460 A29 1.94408 -0.00131 0.00000 -0.03697 -0.03690 1.90718 A30 1.96640 -0.00132 0.00000 -0.00904 -0.00920 1.95720 A31 1.94456 0.00034 0.00000 0.00345 0.00357 1.94813 A32 1.93742 -0.00015 0.00000 0.00503 0.00507 1.94248 D1 0.65654 -0.00613 0.00000 -0.11083 -0.11095 0.54559 D2 -2.60209 -0.00351 0.00000 -0.10552 -0.10563 -2.70772 D3 -2.64205 -0.00196 0.00000 -0.06387 -0.06376 -2.70581 D4 0.38250 0.00066 0.00000 -0.05856 -0.05844 0.32406 D5 0.74044 -0.00945 0.00000 0.10545 0.10534 0.84578 D6 -1.94917 -0.01578 0.00000 0.11640 0.11630 -1.83287 D7 -2.25215 -0.01302 0.00000 0.05925 0.05935 -2.19280 D8 1.34143 -0.01936 0.00000 0.07019 0.07031 1.41174 D9 1.14774 -0.01837 0.00000 0.21657 0.21654 1.36429 D10 -2.47218 -0.00964 0.00000 0.13687 0.13690 -2.33527 D11 -2.10784 -0.01596 0.00000 0.22366 0.22363 -1.88421 D12 0.55543 -0.00723 0.00000 0.14396 0.14399 0.69941 D13 2.49685 0.00461 0.00000 0.46635 0.46630 2.96315 D14 -0.52474 0.00253 0.00000 0.48229 0.48236 -0.04238 D15 -0.20860 -0.00166 0.00000 0.47588 0.47580 0.26720 D16 3.05300 -0.00374 0.00000 0.49182 0.49187 -2.73832 D17 0.10482 -0.00443 0.00000 0.27636 0.27618 0.38099 D18 -3.05892 -0.00444 0.00000 0.26863 0.26845 -2.79047 D19 2.80995 0.00421 0.00000 0.20584 0.20601 3.01596 D20 -0.35380 0.00420 0.00000 0.19811 0.19829 -0.15550 D21 -3.02082 -0.00075 0.00000 -0.00118 -0.00117 -3.02199 D22 0.10099 -0.00076 0.00000 -0.00818 -0.00819 0.09279 D23 -2.89334 0.00004 0.00000 0.01969 0.01969 -2.87365 D24 -0.80588 0.00006 0.00000 0.02129 0.02129 -0.78458 D25 1.32007 -0.00005 0.00000 0.01945 0.01945 1.33953 D26 -3.09806 -0.00123 0.00000 0.08892 0.08906 -3.00900 D27 0.15863 -0.00330 0.00000 0.10163 0.10148 0.26011 D28 2.74135 0.00092 0.00000 0.38663 0.38639 3.12774 D29 -1.46799 0.00085 0.00000 0.39386 0.39403 -1.07395 D30 0.67357 -0.00107 0.00000 0.38635 0.38643 1.06000 Item Value Threshold Converged? Maximum Force 0.019361 0.000450 NO RMS Force 0.005129 0.000300 NO Maximum Displacement 2.188250 0.001800 NO RMS Displacement 0.489500 0.001200 NO Predicted change in Energy= 1.531730D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072275 0.122588 -0.021149 2 1 0 -1.235601 0.764177 -0.266391 3 6 0 -3.371641 0.158834 -0.569225 4 1 0 -3.644903 0.455619 -1.576529 5 6 0 -2.023422 -0.799215 1.029522 6 6 0 -4.276648 -0.388625 0.338437 7 1 0 -1.651762 -0.422989 1.998597 8 1 0 -4.642597 0.170024 1.202107 9 6 0 -5.273810 -1.368808 -0.168845 10 8 0 -5.254074 -2.059419 -1.159903 11 8 0 -6.315522 -1.428732 0.736524 12 6 0 -7.330511 -2.441583 0.510866 13 1 0 -8.151907 -2.111503 1.155332 14 1 0 -7.620816 -2.463788 -0.545257 15 1 0 -6.929522 -3.409646 0.825709 16 6 0 -1.880427 -2.254999 0.912880 17 8 0 -1.666380 -3.045016 1.805238 18 8 0 -1.850762 -2.628085 -0.415124 19 6 0 -1.884299 -4.055965 -0.687776 20 1 0 -1.866580 -4.087383 -1.782453 21 1 0 -1.005159 -4.536478 -0.247043 22 1 0 -2.811606 -4.478846 -0.286916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082498 0.000000 3 C 1.410693 2.240718 0.000000 4 H 2.236800 2.759783 1.085087 0.000000 5 C 1.398577 2.178129 2.300336 3.315917 0.000000 6 C 2.291266 3.307980 1.393771 2.186079 2.392323 7 H 2.133978 2.590892 3.144871 4.186417 1.103986 8 H 2.846957 3.757276 2.180154 2.966105 2.798086 9 C 3.534955 4.567961 2.472294 2.821958 3.510775 10 O 4.022657 4.991912 2.968687 3.014702 4.101074 11 O 4.581027 5.623191 3.590512 4.004147 4.347903 12 C 5.874272 6.930293 4.858129 5.131735 5.579568 13 H 6.583099 7.624048 5.565920 5.862274 6.268672 14 H 6.144131 7.160202 4.993416 5.039280 6.048268 15 H 6.065204 7.143823 5.228614 5.612463 5.561089 16 C 2.561667 3.304829 3.201085 4.081418 1.467432 17 O 3.678880 4.357426 4.337124 5.254079 2.402673 18 O 2.787560 3.450795 3.178638 3.751937 2.337002 19 C 4.235568 4.881817 4.471104 4.923819 3.684411 20 H 4.568190 5.121934 4.665564 4.883001 4.329416 21 H 4.785046 5.305696 5.267826 5.801449 4.078432 22 H 4.668023 5.474806 4.679895 5.167826 3.986719 6 7 8 9 10 6 C 0.000000 7 H 3.106017 0.000000 8 H 1.091757 3.151374 0.000000 9 C 1.487423 4.325692 2.155445 0.000000 10 O 2.447844 5.062676 3.305059 1.208110 0.000000 11 O 2.323210 4.935079 2.360395 1.381466 2.262935 12 C 3.683810 6.207759 3.810930 2.417204 2.692417 13 H 4.318942 6.768608 4.186025 3.253995 3.709509 14 H 4.033693 6.801887 4.342814 2.617079 2.478461 15 H 4.049907 6.176613 4.264474 2.809901 2.927950 16 C 3.091150 2.141805 3.687000 3.670219 3.964363 17 O 4.002676 2.629188 4.422456 4.440747 4.757627 18 O 3.386438 3.275378 4.270737 3.655638 3.529960 19 C 4.497314 4.524289 5.388771 4.356477 3.945185 20 H 4.897695 5.269751 5.894012 4.647967 3.996914 21 H 5.315083 4.730939 6.122267 5.316167 5.002241 22 H 4.389456 4.797790 5.213608 3.968466 3.547025 11 12 13 14 15 11 O 0.000000 12 C 1.451549 0.000000 13 H 2.003468 1.094979 0.000000 14 H 2.101927 1.095521 1.816086 0.000000 15 H 2.075806 1.094104 1.813298 1.803354 0.000000 16 C 4.514851 5.468075 6.277805 5.926367 5.180171 17 O 5.036769 5.841397 6.584518 6.427905 5.365920 18 O 4.764328 5.560567 6.514416 5.773860 5.286238 19 C 5.344785 5.805532 6.816223 5.955079 5.306849 20 H 5.762530 6.150002 7.213877 6.105567 5.735436 21 H 6.231007 6.706199 7.676143 6.939157 6.125245 22 H 4.756895 5.020697 6.016910 5.220699 4.397540 16 17 18 19 20 16 C 0.000000 17 O 1.210887 0.000000 18 O 1.379735 2.266680 0.000000 19 C 2.409480 2.699005 1.454064 0.000000 20 H 3.259239 3.741408 1.999847 1.095271 0.000000 21 H 2.704933 2.621742 2.094100 1.094544 1.816925 22 H 2.692973 2.782898 2.089252 1.095179 1.811891 21 22 21 H 0.000000 22 H 1.807806 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331670 2.064385 -0.322119 2 1 0 2.072481 2.794106 -0.622963 3 6 0 0.012740 1.930770 -0.804430 4 1 0 -0.341919 2.165411 -1.802716 5 6 0 1.541025 1.183868 0.744126 6 6 0 -0.775580 1.304354 0.159288 7 1 0 1.910509 1.627877 1.684936 8 1 0 -1.164468 1.838743 1.028269 9 6 0 -1.670682 0.199002 -0.275932 10 8 0 -1.615304 -0.511042 -1.251791 11 8 0 -2.653290 0.040135 0.682030 12 6 0 -3.548721 -1.092103 0.529606 13 1 0 -4.372192 -0.844752 1.207612 14 1 0 -3.884250 -1.177422 -0.509773 15 1 0 -3.019693 -1.996623 0.844308 16 6 0 1.852306 -0.247170 0.651425 17 8 0 2.202077 -0.981526 1.548435 18 8 0 1.863294 -0.650046 -0.668135 19 6 0 1.988736 -2.078647 -0.908278 20 1 0 1.957914 -2.137489 -2.001533 21 1 0 2.939274 -2.438920 -0.502437 22 1 0 1.139170 -2.597855 -0.452123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2746209 0.6220604 0.5297746 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 418.6608911131 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998071 0.023074 0.055091 -0.016924 Ang= 7.12 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) = -0.130199495292 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 0.9967 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018980980 0.011915276 -0.005617655 2 1 -0.003056931 0.005919510 0.002349602 3 6 0.023637149 -0.006413587 -0.007621154 4 1 0.003018529 -0.005424266 -0.002788506 5 6 0.008110434 0.006373331 0.010764760 6 6 -0.017052690 0.000139086 -0.007387986 7 1 0.005369238 -0.002809626 -0.001101237 8 1 0.016169485 -0.009591569 0.012496149 9 6 -0.001371319 0.002058467 -0.000406728 10 8 -0.000010169 -0.000545854 -0.000270945 11 8 0.000620275 -0.000468634 0.001101915 12 6 -0.000251952 0.000401888 -0.000445454 13 1 0.000004328 0.000043177 -0.000020059 14 1 -0.000016567 -0.000038893 -0.000012140 15 1 0.000028016 -0.000048616 -0.000011640 16 6 -0.010534501 -0.000802601 -0.001784816 17 8 -0.003556294 -0.000716553 0.000249082 18 8 -0.004109513 -0.000483096 0.000059388 19 6 0.001721650 0.000263818 0.000652152 20 1 -0.000014479 0.000268138 -0.000155273 21 1 -0.000247845 -0.000108558 0.000177399 22 1 0.000524136 0.000069161 -0.000226854 ------------------------------------------------------------------- Cartesian Forces: Max 0.023637149 RMS 0.006229474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021245963 RMS 0.006065815 Search for a saddle point. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01754 0.00023 0.00068 0.00205 0.00743 Eigenvalues --- 0.01548 0.01694 0.02221 0.02694 0.02769 Eigenvalues --- 0.03423 0.04838 0.05068 0.05522 0.06013 Eigenvalues --- 0.06026 0.06052 0.06063 0.07140 0.08996 Eigenvalues --- 0.09254 0.10954 0.11090 0.11380 0.11438 Eigenvalues --- 0.13166 0.13749 0.14138 0.14247 0.14351 Eigenvalues --- 0.14641 0.14946 0.15008 0.17623 0.18217 Eigenvalues --- 0.21523 0.21919 0.24323 0.25884 0.25908 Eigenvalues --- 0.25987 0.26227 0.26274 0.26629 0.27127 Eigenvalues --- 0.27691 0.27718 0.30785 0.36203 0.36386 Eigenvalues --- 0.38614 0.39462 0.40907 0.48561 0.50649 Eigenvalues --- 0.51408 0.70477 0.90983 0.91044 1.01009 Eigenvectors required to have negative eigenvalues: D9 D11 D16 D15 D6 1 0.34792 0.33788 0.30250 0.30153 0.28667 D8 D10 D14 D13 D12 1 0.26896 0.21219 0.20318 0.20220 0.20215 RFO step: Lambda0=9.916528559D-03 Lambda=-2.12192041D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19997781 RMS(Int)= 0.07438595 Iteration 2 RMS(Cart)= 0.18342015 RMS(Int)= 0.03543121 Iteration 3 RMS(Cart)= 0.08021302 RMS(Int)= 0.00338254 Iteration 4 RMS(Cart)= 0.00509860 RMS(Int)= 0.00022430 Iteration 5 RMS(Cart)= 0.00001830 RMS(Int)= 0.00022407 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04562 0.00061 0.00000 -0.01203 -0.01203 2.03360 R2 2.66582 -0.02125 0.00000 -0.07895 -0.07895 2.58687 R3 2.64293 0.00504 0.00000 0.05957 0.05957 2.70249 R4 2.05052 0.00034 0.00000 -0.01183 -0.01183 2.03869 R5 2.63385 0.00767 0.00000 0.06755 0.06755 2.70139 R6 2.08623 -0.00012 0.00000 -0.00727 -0.00727 2.07896 R7 2.77305 0.00000 0.00000 0.01246 0.01246 2.78551 R8 2.06312 -0.00044 0.00000 0.00372 0.00372 2.06685 R9 2.81082 -0.00023 0.00000 0.00300 0.00300 2.81382 R10 2.28300 0.00053 0.00000 0.00083 0.00083 2.28382 R11 2.61059 0.00012 0.00000 -0.00274 -0.00274 2.60785 R12 2.74303 -0.00001 0.00000 0.00088 0.00088 2.74391 R13 2.06921 0.00000 0.00000 -0.00018 -0.00018 2.06904 R14 2.07023 0.00002 0.00000 -0.00041 -0.00041 2.06982 R15 2.06756 0.00005 0.00000 0.00102 0.00102 2.06858 R16 2.28824 0.00002 0.00000 -0.00044 -0.00044 2.28780 R17 2.60732 -0.00054 0.00000 0.00177 0.00177 2.60909 R18 2.74778 -0.00061 0.00000 -0.00141 -0.00141 2.74637 R19 2.06976 0.00015 0.00000 0.00010 0.00010 2.06986 R20 2.06839 -0.00008 0.00000 -0.00035 -0.00035 2.06804 R21 2.06959 -0.00055 0.00000 -0.00161 -0.00161 2.06797 A1 2.22518 0.00742 0.00000 0.06032 0.05958 2.28476 A2 2.13393 0.01028 0.00000 0.06079 0.06004 2.19397 A3 1.91875 -0.01778 0.00000 -0.11413 -0.11488 1.80387 A4 2.21386 0.00855 0.00000 0.06975 0.06948 2.28335 A5 1.91238 -0.01905 0.00000 -0.10454 -0.10483 1.80754 A6 2.15131 0.01037 0.00000 0.03940 0.03908 2.19039 A7 2.03374 0.00188 0.00000 0.01520 0.01503 2.04877 A8 2.21125 -0.00080 0.00000 -0.00467 -0.00485 2.20640 A9 1.95525 0.00140 0.00000 0.00324 0.00303 1.95828 A10 2.13156 0.00121 0.00000 0.02823 0.02778 2.15934 A11 2.06240 0.00128 0.00000 -0.00332 -0.00386 2.05854 A12 1.96306 0.00194 0.00000 0.00405 0.00338 1.96644 A13 2.27251 0.00047 0.00000 -0.00251 -0.00251 2.26999 A14 1.88661 -0.00058 0.00000 -0.00072 -0.00072 1.88589 A15 2.12368 0.00010 0.00000 0.00336 0.00335 2.12703 A16 2.04391 -0.00039 0.00000 0.00001 0.00001 2.04392 A17 1.79538 -0.00005 0.00000 -0.00011 -0.00011 1.79526 A18 1.92763 0.00006 0.00000 0.00080 0.00080 1.92842 A19 1.89271 0.00000 0.00000 -0.00214 -0.00214 1.89056 A20 1.95490 -0.00001 0.00000 0.00090 0.00090 1.95580 A21 1.95226 0.00004 0.00000 -0.00018 -0.00018 1.95208 A22 1.93542 -0.00003 0.00000 0.00059 0.00059 1.93601 A23 2.22169 0.00031 0.00000 0.02242 0.02227 2.24396 A24 1.92502 0.00000 0.00000 -0.02140 -0.02156 1.90346 A25 2.12833 -0.00004 0.00000 0.00292 0.00275 2.13108 A26 2.03255 -0.00013 0.00000 -0.00487 -0.00487 2.02768 A27 1.78770 -0.00044 0.00000 -0.00652 -0.00657 1.78113 A28 1.91460 0.00020 0.00000 0.01616 0.01616 1.93077 A29 1.90718 0.00022 0.00000 -0.01201 -0.01203 1.89515 A30 1.95720 0.00021 0.00000 0.00617 0.00615 1.96335 A31 1.94813 0.00005 0.00000 -0.00342 -0.00349 1.94464 A32 1.94248 -0.00023 0.00000 -0.00079 -0.00078 1.94170 D1 0.54559 -0.00517 0.00000 -0.06986 -0.07026 0.47534 D2 -2.70772 -0.00605 0.00000 -0.02360 -0.02347 -2.73119 D3 -2.70581 -0.00557 0.00000 0.00392 0.00380 -2.70201 D4 0.32406 -0.00646 0.00000 0.05019 0.05058 0.37464 D5 0.84578 -0.00859 0.00000 0.03017 0.03011 0.87589 D6 -1.83287 -0.01557 0.00000 -0.00754 -0.00774 -1.84061 D7 -2.19280 -0.00812 0.00000 -0.03982 -0.03962 -2.23242 D8 1.41174 -0.01510 0.00000 -0.07754 -0.07747 1.33426 D9 1.36429 -0.01556 0.00000 -0.02340 -0.02337 1.34092 D10 -2.33527 -0.00596 0.00000 0.03624 0.03675 -2.29853 D11 -1.88421 -0.01645 0.00000 0.02370 0.02319 -1.86103 D12 0.69941 -0.00685 0.00000 0.08333 0.08330 0.78272 D13 2.96315 0.00515 0.00000 0.46288 0.46292 -2.85712 D14 -0.04238 0.00291 0.00000 0.43048 0.43037 0.38799 D15 0.26720 -0.00171 0.00000 0.42378 0.42389 0.69109 D16 -2.73832 -0.00395 0.00000 0.39138 0.39134 -2.34698 D17 0.38099 -0.00438 0.00000 0.03490 0.03505 0.41604 D18 -2.79047 -0.00447 0.00000 0.03988 0.04003 -2.75045 D19 3.01596 0.00413 0.00000 0.09683 0.09669 3.11265 D20 -0.15550 0.00404 0.00000 0.10181 0.10167 -0.05384 D21 -3.02199 -0.00071 0.00000 -0.02366 -0.02366 -3.04566 D22 0.09279 -0.00078 0.00000 -0.01930 -0.01929 0.07350 D23 -2.87365 0.00003 0.00000 0.00977 0.00977 -2.86388 D24 -0.78458 0.00001 0.00000 0.01114 0.01114 -0.77345 D25 1.33953 0.00001 0.00000 0.01098 0.01098 1.35051 D26 -3.00900 -0.00125 0.00000 0.03131 0.03116 -2.97784 D27 0.26011 -0.00339 0.00000 -0.00098 -0.00083 0.25928 D28 3.12774 0.00009 0.00000 0.19641 0.19646 -2.95899 D29 -1.07395 0.00020 0.00000 0.20738 0.20741 -0.86654 D30 1.06000 0.00017 0.00000 0.20900 0.20892 1.26892 Item Value Threshold Converged? Maximum Force 0.021246 0.000450 NO RMS Force 0.006066 0.000300 NO Maximum Displacement 1.889900 0.001800 NO RMS Displacement 0.408581 0.001200 NO Predicted change in Energy=-1.024853D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091091 0.154246 -0.091683 2 1 0 -1.199652 0.722476 -0.292963 3 6 0 -3.322618 0.177046 -0.688963 4 1 0 -3.615005 0.444547 -1.692367 5 6 0 -2.249096 -0.807973 0.954428 6 6 0 -4.194371 -0.337436 0.320427 7 1 0 -1.957216 -0.503387 1.970468 8 1 0 -4.535680 0.243763 1.181797 9 6 0 -5.154130 -1.408262 -0.066020 10 8 0 -5.106322 -2.205294 -0.973235 11 8 0 -6.192812 -1.399901 0.842557 12 6 0 -7.185928 -2.452281 0.721866 13 1 0 -8.017883 -2.072466 1.323835 14 1 0 -7.468301 -2.594558 -0.326805 15 1 0 -6.765763 -3.371712 1.141810 16 6 0 -2.276590 -2.273481 0.798575 17 8 0 -2.666472 -3.108815 1.583358 18 8 0 -1.645923 -2.613290 -0.381700 19 6 0 -1.766881 -4.000785 -0.796865 20 1 0 -1.045002 -4.057343 -1.618710 21 1 0 -1.514933 -4.673541 0.028688 22 1 0 -2.788552 -4.171388 -1.149895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076134 0.000000 3 C 1.368912 2.227396 0.000000 4 H 2.229076 2.805264 1.078827 0.000000 5 C 1.430098 2.235977 2.196235 3.231106 0.000000 6 C 2.198948 3.235429 1.429515 2.235734 2.099394 7 H 2.168610 2.683238 3.065923 4.130764 1.100138 8 H 2.757858 3.678745 2.230631 3.024695 2.527115 9 C 3.438648 4.497716 2.501139 2.906341 3.137018 10 O 3.928891 4.929167 2.989642 3.124554 3.719157 11 O 4.484673 5.543063 3.615291 4.058685 3.989460 12 C 5.780416 6.851603 4.881492 5.193422 5.208660 13 H 6.487588 7.544138 5.581862 5.900693 5.917289 14 H 6.043641 7.092237 4.999964 5.093998 5.663351 15 H 5.983848 7.057092 5.272633 5.702953 5.196936 16 C 2.592455 3.365562 3.051561 3.922222 1.474028 17 O 3.712734 4.511201 4.048562 4.925086 2.421493 18 O 2.818074 3.366656 3.269815 3.865941 2.325559 19 C 4.226899 4.783813 4.459398 4.896781 3.673365 20 H 4.600390 4.962680 4.897143 5.184337 4.316165 21 H 4.863535 5.414782 5.225987 5.793718 4.042104 22 H 4.507480 5.216210 4.405288 4.720610 4.003967 6 7 8 9 10 6 C 0.000000 7 H 2.784787 0.000000 8 H 1.093728 2.797984 0.000000 9 C 1.489009 3.896966 2.160721 0.000000 10 O 2.448288 4.634517 3.311748 1.208547 0.000000 11 O 2.322761 4.473947 2.358559 1.380016 2.264116 12 C 3.685531 5.718097 3.808412 2.416390 2.694278 13 H 4.316990 6.293793 4.184594 3.251761 3.710979 14 H 4.028912 6.326336 4.351116 2.613560 2.479585 15 H 4.061226 5.660043 4.248120 2.812712 2.930476 16 C 2.766727 2.146758 3.403948 3.126718 3.339363 17 O 3.407347 2.727848 3.859400 3.435225 3.647655 18 O 3.488134 3.175105 4.354075 3.722803 3.534223 19 C 4.534443 4.463873 5.440362 4.327674 3.795624 20 H 5.245615 5.132732 6.207026 5.129659 4.510104 21 H 5.105517 4.621289 5.885104 4.890273 4.471484 22 H 4.340203 4.886924 5.289877 3.795472 3.044469 11 12 13 14 15 11 O 0.000000 12 C 1.452016 0.000000 13 H 2.003711 1.094886 0.000000 14 H 2.102733 1.095303 1.816380 0.000000 15 H 2.075058 1.094644 1.813555 1.803984 0.000000 16 C 4.012714 4.913192 5.768775 5.321977 4.634285 17 O 3.988013 4.647439 5.457012 5.193337 4.131376 18 O 4.862645 5.651144 6.618400 5.822666 5.395279 19 C 5.388986 5.836992 6.876832 5.891063 5.398427 20 H 6.294424 6.765019 7.824281 6.713234 6.388869 21 H 5.767292 6.129818 7.122595 6.315943 5.523134 22 H 4.820788 5.078950 6.153919 5.006388 4.659356 16 17 18 19 20 16 C 0.000000 17 O 1.210651 0.000000 18 O 1.380673 2.269035 0.000000 19 C 2.405995 2.696357 1.453318 0.000000 20 H 3.246880 3.712426 1.994138 1.095324 0.000000 21 H 2.633085 2.488254 2.104807 1.094357 1.820565 22 H 2.767795 2.935070 2.079277 1.094325 1.809077 21 22 21 H 0.000000 22 H 1.806466 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416249 2.097498 -0.111882 2 1 0 2.257015 2.758824 -0.229457 3 6 0 0.245625 2.002070 -0.815055 4 1 0 0.014834 2.254698 -1.838180 5 6 0 1.270264 1.106396 0.908699 6 6 0 -0.651376 1.382493 0.109621 7 1 0 1.439250 1.422393 1.948840 8 1 0 -1.125362 1.910242 0.942123 9 6 0 -1.455962 0.224262 -0.368178 10 8 0 -1.246045 -0.547904 -1.273872 11 8 0 -2.564615 0.108938 0.445476 12 6 0 -3.427233 -1.038946 0.229601 13 1 0 -4.343592 -0.758142 0.758951 14 1 0 -3.601052 -1.191994 -0.840937 15 1 0 -2.950650 -1.916627 0.677694 16 6 0 1.410774 -0.351140 0.739569 17 8 0 1.044387 -1.235769 1.480425 18 8 0 2.173666 -0.603285 -0.383230 19 6 0 2.235863 -1.988566 -0.818274 20 1 0 3.028222 -1.955640 -1.573800 21 1 0 2.484665 -2.645372 0.020964 22 1 0 1.272306 -2.258617 -1.261193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2895227 0.7173473 0.5837546 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.5451317827 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997344 -0.022782 0.068058 0.012430 Ang= -8.35 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) = -0.148268552848 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 0.9963 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002355192 0.006456594 -0.021688904 2 1 0.000175337 -0.000456815 -0.000784682 3 6 0.012445090 0.015603855 -0.012756682 4 1 0.000646408 0.001436387 0.000630291 5 6 -0.034988933 0.007622697 0.019855896 6 6 0.012922995 -0.025423411 0.017608187 7 1 -0.000490461 -0.001266333 0.000641309 8 1 0.007622384 0.001050854 0.001142866 9 6 -0.001159515 -0.003339857 0.001946786 10 8 -0.000198612 0.000750378 -0.000104214 11 8 0.001333784 0.000759496 -0.000263953 12 6 -0.000410667 0.000020607 -0.000526079 13 1 0.000019664 0.000092449 -0.000010146 14 1 -0.000033810 -0.000065127 -0.000007086 15 1 0.000182918 -0.000113551 0.000011153 16 6 0.005212375 -0.005073651 -0.004747139 17 8 -0.002211077 0.002684818 -0.001752355 18 8 -0.005271588 0.000147735 0.001318860 19 6 0.002365089 -0.000245086 -0.000913886 20 1 0.000329624 -0.000929758 0.000148189 21 1 0.000139975 0.000069916 0.000078470 22 1 -0.000986174 0.000217801 0.000173120 ------------------------------------------------------------------- Cartesian Forces: Max 0.034988933 RMS 0.007875730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063001027 RMS 0.012939358 Search for a saddle point. Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06325 0.00023 0.00069 0.00248 0.01548 Eigenvalues --- 0.01688 0.01996 0.02661 0.02719 0.03257 Eigenvalues --- 0.03739 0.04849 0.05066 0.05502 0.06014 Eigenvalues --- 0.06027 0.06052 0.06064 0.07155 0.08948 Eigenvalues --- 0.09221 0.10991 0.11156 0.11383 0.11439 Eigenvalues --- 0.13175 0.13759 0.14154 0.14250 0.14358 Eigenvalues --- 0.14646 0.14946 0.15011 0.17625 0.18219 Eigenvalues --- 0.21523 0.21920 0.24327 0.25884 0.25908 Eigenvalues --- 0.25996 0.26227 0.26275 0.26634 0.27126 Eigenvalues --- 0.27691 0.27718 0.30788 0.36209 0.36387 Eigenvalues --- 0.38492 0.39433 0.40845 0.48338 0.50646 Eigenvalues --- 0.51382 0.70478 0.90977 0.91044 1.00680 Eigenvectors required to have negative eigenvalues: D15 D16 D13 D9 D11 1 0.36927 0.34230 0.27442 0.26741 0.25860 D14 D6 D8 A3 A5 1 0.24745 0.23509 0.22641 -0.21813 -0.20288 RFO step: Lambda0=1.993806393D-02 Lambda=-2.34798478D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19992428 RMS(Int)= 0.01539323 Iteration 2 RMS(Cart)= 0.02395711 RMS(Int)= 0.00032213 Iteration 3 RMS(Cart)= 0.00030618 RMS(Int)= 0.00024239 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00024239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03360 0.00005 0.00000 0.00160 0.00160 2.03520 R2 2.58687 -0.03352 0.00000 0.01864 0.01864 2.60551 R3 2.70249 0.01262 0.00000 -0.00349 -0.00349 2.69900 R4 2.03869 -0.00041 0.00000 -0.00149 -0.00149 2.03720 R5 2.70139 0.01107 0.00000 -0.00401 -0.00401 2.69738 R6 2.07896 0.00011 0.00000 -0.00342 -0.00342 2.07554 R7 2.78551 0.00372 0.00000 0.01842 0.01842 2.80393 R8 2.06685 -0.00092 0.00000 0.00272 0.00272 2.06957 R9 2.81382 0.00126 0.00000 -0.00082 -0.00082 2.81300 R10 2.28382 -0.00042 0.00000 0.00100 0.00100 2.28482 R11 2.60785 -0.00134 0.00000 -0.00421 -0.00421 2.60364 R12 2.74391 0.00026 0.00000 0.00146 0.00146 2.74537 R13 2.06904 0.00001 0.00000 0.00006 0.00006 2.06910 R14 2.06982 0.00002 0.00000 -0.00008 -0.00008 2.06974 R15 2.06858 0.00017 0.00000 0.00024 0.00024 2.06882 R16 2.28780 -0.00228 0.00000 -0.00040 -0.00040 2.28740 R17 2.60909 -0.00207 0.00000 -0.00663 -0.00663 2.60246 R18 2.74637 0.00084 0.00000 0.00097 0.00097 2.74734 R19 2.06986 0.00015 0.00000 -0.00010 -0.00010 2.06977 R20 2.06804 0.00005 0.00000 0.00018 0.00018 2.06821 R21 2.06797 0.00083 0.00000 0.00288 0.00288 2.07086 A1 2.28476 0.02932 0.00000 -0.02669 -0.02677 2.25799 A2 2.19397 0.02918 0.00000 0.01668 0.01656 2.21054 A3 1.80387 -0.05889 0.00000 0.00920 0.00911 1.81298 A4 2.28335 0.03105 0.00000 -0.01335 -0.01335 2.26999 A5 1.80754 -0.06300 0.00000 -0.01079 -0.01079 1.79675 A6 2.19039 0.03128 0.00000 0.02420 0.02420 2.21459 A7 2.04877 0.00490 0.00000 0.01966 0.01956 2.06833 A8 2.20640 -0.00753 0.00000 -0.00108 -0.00122 2.20518 A9 1.95828 0.00263 0.00000 -0.00776 -0.00794 1.95034 A10 2.15934 -0.00697 0.00000 0.00829 0.00707 2.16641 A11 2.05854 0.00535 0.00000 0.01086 0.00973 2.06827 A12 1.96644 0.00301 0.00000 0.01730 0.01616 1.98260 A13 2.26999 0.00006 0.00000 -0.00336 -0.00338 2.26661 A14 1.88589 -0.00043 0.00000 -0.00015 -0.00018 1.88572 A15 2.12703 0.00039 0.00000 0.00380 0.00377 2.13081 A16 2.04392 -0.00073 0.00000 -0.00322 -0.00322 2.04070 A17 1.79526 -0.00011 0.00000 -0.00140 -0.00140 1.79386 A18 1.92842 0.00014 0.00000 0.00030 0.00030 1.92873 A19 1.89056 -0.00017 0.00000 -0.00003 -0.00003 1.89053 A20 1.95580 0.00002 0.00000 0.00034 0.00034 1.95614 A21 1.95208 0.00013 0.00000 0.00071 0.00071 1.95279 A22 1.93601 -0.00002 0.00000 -0.00001 -0.00001 1.93600 A23 2.24396 -0.00309 0.00000 -0.02166 -0.02178 2.22218 A24 1.90346 0.00308 0.00000 0.02179 0.02167 1.92513 A25 2.13108 0.00027 0.00000 0.00244 0.00233 2.13341 A26 2.02768 0.00115 0.00000 0.00618 0.00618 2.03386 A27 1.78113 0.00154 0.00000 0.00731 0.00730 1.78843 A28 1.93077 -0.00047 0.00000 -0.00851 -0.00852 1.92225 A29 1.89515 -0.00081 0.00000 0.00166 0.00165 1.89680 A30 1.96335 -0.00058 0.00000 -0.00455 -0.00455 1.95880 A31 1.94464 0.00035 0.00000 0.00643 0.00640 1.95104 A32 1.94170 0.00004 0.00000 -0.00170 -0.00171 1.93999 D1 0.47534 -0.00112 0.00000 0.01828 0.01808 0.49341 D2 -2.73119 -0.01213 0.00000 0.02038 0.02017 -2.71102 D3 -2.70201 -0.01288 0.00000 -0.00629 -0.00608 -2.70810 D4 0.37464 -0.02388 0.00000 -0.00419 -0.00399 0.37066 D5 0.87589 -0.00644 0.00000 -0.13974 -0.13984 0.73605 D6 -1.84061 -0.00737 0.00000 -0.16988 -0.17020 -2.01081 D7 -2.23242 0.00435 0.00000 -0.11571 -0.11539 -2.34781 D8 1.33426 0.00342 0.00000 -0.14585 -0.14575 1.18852 D9 1.34092 0.00048 0.00000 -0.23019 -0.23020 1.11071 D10 -2.29853 0.00478 0.00000 -0.13953 -0.13953 -2.43805 D11 -1.86103 -0.00948 0.00000 -0.22998 -0.22998 -2.09101 D12 0.78272 -0.00517 0.00000 -0.13932 -0.13931 0.64341 D13 -2.85712 0.00209 0.00000 -0.08231 -0.08249 -2.93961 D14 0.38799 -0.00076 0.00000 -0.11137 -0.11138 0.27661 D15 0.69109 0.00058 0.00000 -0.11674 -0.11673 0.57437 D16 -2.34698 -0.00227 0.00000 -0.14579 -0.14562 -2.49260 D17 0.41604 -0.00102 0.00000 -0.10936 -0.10955 0.30649 D18 -2.75045 -0.00002 0.00000 -0.09519 -0.09540 -2.84585 D19 3.11265 -0.00006 0.00000 -0.03062 -0.03041 3.08224 D20 -0.05384 0.00093 0.00000 -0.01645 -0.01626 -0.07009 D21 -3.04566 -0.00087 0.00000 -0.01700 -0.01702 -3.06268 D22 0.07350 0.00003 0.00000 -0.00434 -0.00432 0.06919 D23 -2.86388 -0.00001 0.00000 -0.00544 -0.00544 -2.86932 D24 -0.77345 0.00001 0.00000 -0.00569 -0.00569 -0.77913 D25 1.35051 -0.00004 0.00000 -0.00553 -0.00553 1.34498 D26 -2.97784 -0.00029 0.00000 -0.05072 -0.05053 -3.02837 D27 0.25928 -0.00267 0.00000 -0.07571 -0.07590 0.18338 D28 -2.95899 0.00035 0.00000 -0.08823 -0.08821 -3.04719 D29 -0.86654 0.00031 0.00000 -0.09339 -0.09340 -0.95995 D30 1.26892 -0.00047 0.00000 -0.09982 -0.09984 1.16908 Item Value Threshold Converged? Maximum Force 0.063001 0.000450 NO RMS Force 0.012939 0.000300 NO Maximum Displacement 0.905139 0.001800 NO RMS Displacement 0.214731 0.001200 NO Predicted change in Energy=-6.163006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.046979 0.232295 -0.053179 2 1 0 -1.208237 0.883667 -0.232373 3 6 0 -3.252928 0.156314 -0.717207 4 1 0 -3.497393 0.390581 -1.740694 5 6 0 -2.180610 -0.713217 1.008916 6 6 0 -4.124518 -0.402159 0.265587 7 1 0 -1.859365 -0.418144 2.016914 8 1 0 -4.383606 0.091075 1.208450 9 6 0 -5.116940 -1.425067 -0.164088 10 8 0 -5.152467 -2.096294 -1.169103 11 8 0 -6.073143 -1.532613 0.822021 12 6 0 -7.087925 -2.557122 0.645394 13 1 0 -7.858425 -2.261461 1.364952 14 1 0 -7.462443 -2.552835 -0.383835 15 1 0 -6.645533 -3.526548 0.896452 16 6 0 -2.263892 -2.187950 0.868161 17 8 0 -2.567944 -2.990617 1.721652 18 8 0 -1.846504 -2.572521 -0.386621 19 6 0 -2.009683 -3.977439 -0.723073 20 1 0 -1.523982 -4.044025 -1.702504 21 1 0 -1.517084 -4.604147 0.026864 22 1 0 -3.080623 -4.201612 -0.784083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076979 0.000000 3 C 1.378775 2.223706 0.000000 4 H 2.230799 2.785391 1.078040 0.000000 5 C 1.428249 2.244180 2.210305 3.242321 0.000000 6 C 2.195520 3.225834 1.427391 2.246528 2.104298 7 H 2.177971 2.679173 3.122089 4.178133 1.098330 8 H 2.659224 3.575911 2.234020 3.093951 2.353697 9 C 3.490531 4.540140 2.506241 2.899172 3.241095 10 O 4.038771 5.031360 2.981057 3.041470 3.935556 11 O 4.482284 5.533305 3.629781 4.111043 3.982229 12 C 5.803446 6.868786 4.891484 5.222479 5.254890 13 H 6.480958 7.527833 5.602823 5.974694 5.895880 14 H 6.098650 7.137757 5.017035 5.121171 5.763828 15 H 6.014765 7.091433 5.260907 5.675318 5.278543 16 C 2.598750 3.429345 2.997859 3.869945 1.483774 17 O 3.715991 4.547206 4.039853 4.927902 2.417555 18 O 2.831672 3.518012 3.087695 3.652249 2.348651 19 C 4.262864 4.951106 4.316666 4.725297 3.699209 20 H 4.613103 5.152003 4.647894 4.854024 4.344795 21 H 4.866043 5.502608 5.121405 5.656253 4.067436 22 H 4.611092 5.447042 4.361844 4.709251 4.024148 6 7 8 9 10 6 C 0.000000 7 H 2.863271 0.000000 8 H 1.095170 2.699020 0.000000 9 C 1.488578 4.047525 2.172632 0.000000 10 O 2.446448 4.879694 3.320917 1.209075 0.000000 11 O 2.320492 4.519484 2.374916 1.377789 2.264940 12 C 3.683735 5.813272 3.826659 2.412798 2.692723 13 H 4.313661 6.309643 4.199201 3.248579 3.710919 14 H 4.023544 6.458714 4.359458 2.611807 2.482149 15 H 4.063904 5.815928 4.277950 2.806700 2.922565 16 C 2.648410 2.148369 3.130965 3.128484 3.535917 17 O 3.353082 2.684563 3.613423 3.536147 3.979451 18 O 3.213284 3.227768 4.009474 3.473027 3.430519 19 C 4.269965 4.494297 5.091080 4.059817 3.689816 20 H 4.888698 5.205149 5.809489 4.704786 4.152600 21 H 4.951001 4.647589 5.626563 4.806452 4.575552 22 H 4.077667 4.863300 4.908678 3.498597 2.978782 11 12 13 14 15 11 O 0.000000 12 C 1.452790 0.000000 13 H 2.003304 1.094920 0.000000 14 H 2.103591 1.095261 1.816579 0.000000 15 H 2.075801 1.094773 1.814124 1.804050 0.000000 16 C 3.865487 4.843264 5.617028 5.359624 4.581640 17 O 3.901478 4.666527 5.352391 5.346106 4.194629 18 O 4.517377 5.342076 6.269606 5.615974 5.058371 19 C 4.987604 5.447802 6.442997 5.645987 4.931254 20 H 5.777135 6.219403 7.260303 6.263215 5.766510 21 H 5.551961 5.967174 6.891391 6.302687 5.312099 22 H 4.319526 4.561384 5.586586 4.698831 3.998562 16 17 18 19 20 16 C 0.000000 17 O 1.210441 0.000000 18 O 1.377165 2.267177 0.000000 19 C 2.408094 2.694838 1.453830 0.000000 20 H 3.255887 3.731537 2.000224 1.095274 0.000000 21 H 2.665242 2.565169 2.099284 1.094451 1.817828 22 H 2.729797 2.829851 2.082057 1.095850 1.814238 21 22 21 H 0.000000 22 H 1.806744 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660929 1.997607 -0.133782 2 1 0 2.506494 2.649565 -0.274688 3 6 0 0.474913 1.939528 -0.834504 4 1 0 0.261482 2.195628 -1.859702 5 6 0 1.493219 1.030954 0.904173 6 6 0 -0.426960 1.364056 0.110430 7 1 0 1.785395 1.304126 1.927079 8 1 0 -0.712359 1.838727 1.055222 9 6 0 -1.409226 0.353690 -0.369336 10 8 0 -1.416995 -0.296622 -1.388599 11 8 0 -2.394461 0.229277 0.585722 12 6 0 -3.406560 -0.787809 0.358148 13 1 0 -4.197122 -0.504281 1.060624 14 1 0 -3.750486 -0.761063 -0.681369 15 1 0 -2.974605 -1.763740 0.602081 16 6 0 1.409838 -0.440274 0.730620 17 8 0 1.078362 -1.259228 1.558029 18 8 0 1.863001 -0.800456 -0.518978 19 6 0 1.705745 -2.197583 -0.889016 20 1 0 2.219981 -2.245746 -1.854866 21 1 0 2.174142 -2.841295 -0.137974 22 1 0 0.636428 -2.416685 -0.986189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2418547 0.7459849 0.6153795 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 428.4230993980 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998331 -0.001984 -0.025271 0.051898 Ang= -6.62 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) = -0.149988767513 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003752392 -0.000889168 -0.007414129 2 1 0.000016048 -0.000487872 0.001551602 3 6 0.000878489 0.007167965 -0.001074145 4 1 -0.000506452 -0.000924782 0.000406692 5 6 -0.010134093 0.000771246 0.004317406 6 6 0.003609172 -0.009669199 0.004646213 7 1 -0.000881017 -0.000469213 0.000167115 8 1 0.002622597 0.001582062 -0.001150450 9 6 0.001213173 -0.000428039 0.000443754 10 8 -0.000543267 0.000424965 0.000748001 11 8 0.000132387 -0.000178197 -0.000006184 12 6 -0.000176750 0.000072327 -0.000096765 13 1 -0.000031952 -0.000005521 0.000030059 14 1 -0.000022006 0.000030225 -0.000000307 15 1 -0.000034291 0.000035769 0.000058190 16 6 0.002612243 0.001804571 -0.002929261 17 8 -0.001580874 0.000581791 -0.000510889 18 8 -0.001138446 0.000914970 0.000408326 19 6 0.000167301 -0.000470827 0.000647589 20 1 -0.000028217 0.000155651 0.000132296 21 1 -0.000038258 0.000065177 0.000010309 22 1 0.000111822 -0.000083898 -0.000385419 ------------------------------------------------------------------- Cartesian Forces: Max 0.010134093 RMS 0.002512922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021857140 RMS 0.004399369 Search for a saddle point. Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04809 0.00023 0.00070 0.00319 0.01547 Eigenvalues --- 0.01704 0.01976 0.02652 0.02835 0.03405 Eigenvalues --- 0.03806 0.04844 0.05073 0.05493 0.06014 Eigenvalues --- 0.06026 0.06053 0.06066 0.07157 0.08988 Eigenvalues --- 0.09225 0.11005 0.11254 0.11387 0.11440 Eigenvalues --- 0.13220 0.13751 0.14127 0.14251 0.14362 Eigenvalues --- 0.14655 0.14947 0.15010 0.17626 0.18219 Eigenvalues --- 0.21525 0.21920 0.24330 0.25883 0.25908 Eigenvalues --- 0.25940 0.26228 0.26271 0.26623 0.27131 Eigenvalues --- 0.27692 0.27718 0.30793 0.36195 0.36390 Eigenvalues --- 0.38407 0.39263 0.40763 0.46739 0.50621 Eigenvalues --- 0.51309 0.70484 0.90959 0.91042 0.99640 Eigenvectors required to have negative eigenvalues: D15 D16 D13 D14 D9 1 0.42267 0.38123 0.30716 0.26573 0.24257 D11 D6 D8 A3 A5 1 0.23767 0.22933 0.21355 -0.19137 -0.18169 RFO step: Lambda0=3.201670967D-03 Lambda=-3.77264367D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08174514 RMS(Int)= 0.00262727 Iteration 2 RMS(Cart)= 0.00384932 RMS(Int)= 0.00011103 Iteration 3 RMS(Cart)= 0.00000936 RMS(Int)= 0.00011091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03520 -0.00054 0.00000 -0.00365 -0.00365 2.03155 R2 2.60551 -0.00807 0.00000 0.02185 0.02185 2.62736 R3 2.69900 0.00024 0.00000 -0.00755 -0.00755 2.69145 R4 2.03720 -0.00047 0.00000 -0.00218 -0.00218 2.03502 R5 2.69738 0.00227 0.00000 -0.00602 -0.00602 2.69135 R6 2.07554 -0.00023 0.00000 -0.00539 -0.00539 2.07015 R7 2.80393 -0.00271 0.00000 -0.00411 -0.00411 2.79981 R8 2.06957 -0.00090 0.00000 0.00210 0.00210 2.07167 R9 2.81300 -0.00066 0.00000 -0.01191 -0.01191 2.80109 R10 2.28482 -0.00084 0.00000 -0.00079 -0.00079 2.28403 R11 2.60364 0.00008 0.00000 0.00223 0.00223 2.60588 R12 2.74537 0.00009 0.00000 -0.00061 -0.00061 2.74477 R13 2.06910 0.00004 0.00000 0.00040 0.00040 2.06950 R14 2.06974 0.00001 0.00000 -0.00013 -0.00013 2.06962 R15 2.06882 -0.00003 0.00000 -0.00026 -0.00026 2.06856 R16 2.28740 -0.00035 0.00000 0.00083 0.00083 2.28823 R17 2.60246 -0.00118 0.00000 -0.00063 -0.00063 2.60184 R18 2.74734 0.00021 0.00000 0.00077 0.00077 2.74811 R19 2.06977 -0.00014 0.00000 0.00035 0.00035 2.07011 R20 2.06821 -0.00005 0.00000 -0.00107 -0.00107 2.06714 R21 2.07086 -0.00007 0.00000 -0.00094 -0.00094 2.06991 A1 2.25799 0.01237 0.00000 0.01506 0.01495 2.27294 A2 2.21054 0.00924 0.00000 -0.00613 -0.00621 2.20432 A3 1.81298 -0.02186 0.00000 -0.01034 -0.01043 1.80255 A4 2.26999 0.01095 0.00000 0.00374 0.00369 2.27368 A5 1.79675 -0.02015 0.00000 -0.00516 -0.00520 1.79155 A6 2.21459 0.00898 0.00000 0.00038 0.00034 2.21493 A7 2.06833 0.00358 0.00000 0.02892 0.02874 2.09707 A8 2.20518 -0.00574 0.00000 -0.02707 -0.02728 2.17790 A9 1.95034 0.00212 0.00000 0.01177 0.01153 1.96187 A10 2.16641 -0.00516 0.00000 -0.03783 -0.03806 2.12835 A11 2.06827 0.00448 0.00000 0.03512 0.03503 2.10331 A12 1.98260 0.00092 0.00000 0.01166 0.01166 1.99427 A13 2.26661 0.00082 0.00000 0.00735 0.00735 2.27396 A14 1.88572 -0.00046 0.00000 -0.00415 -0.00416 1.88155 A15 2.13081 -0.00035 0.00000 -0.00313 -0.00314 2.12767 A16 2.04070 0.00041 0.00000 0.00129 0.00129 2.04199 A17 1.79386 0.00000 0.00000 -0.00059 -0.00059 1.79328 A18 1.92873 0.00000 0.00000 0.00000 0.00000 1.92872 A19 1.89053 0.00001 0.00000 0.00078 0.00078 1.89131 A20 1.95614 -0.00002 0.00000 -0.00011 -0.00011 1.95602 A21 1.95279 -0.00005 0.00000 -0.00136 -0.00136 1.95143 A22 1.93600 0.00005 0.00000 0.00118 0.00118 1.93719 A23 2.22218 -0.00045 0.00000 -0.00143 -0.00145 2.22073 A24 1.92513 0.00021 0.00000 0.00481 0.00479 1.92992 A25 2.13341 0.00031 0.00000 -0.00263 -0.00265 2.13076 A26 2.03386 -0.00032 0.00000 -0.00206 -0.00206 2.03180 A27 1.78843 -0.00036 0.00000 -0.00570 -0.00570 1.78273 A28 1.92225 -0.00002 0.00000 -0.00425 -0.00426 1.91799 A29 1.89680 0.00038 0.00000 0.00938 0.00938 1.90618 A30 1.95880 0.00007 0.00000 0.00210 0.00209 1.96088 A31 1.95104 -0.00018 0.00000 -0.00415 -0.00414 1.94690 A32 1.93999 0.00010 0.00000 0.00228 0.00228 1.94227 D1 0.49341 0.00095 0.00000 0.08758 0.08769 0.58110 D2 -2.71102 -0.00278 0.00000 0.06988 0.06997 -2.64105 D3 -2.70810 -0.00326 0.00000 0.06211 0.06202 -2.64607 D4 0.37066 -0.00699 0.00000 0.04442 0.04430 0.41496 D5 0.73605 -0.00149 0.00000 -0.05357 -0.05335 0.68269 D6 -2.01081 -0.00201 0.00000 -0.10071 -0.10071 -2.11152 D7 -2.34781 0.00237 0.00000 -0.03002 -0.03002 -2.37784 D8 1.18852 0.00186 0.00000 -0.07715 -0.07737 1.11114 D9 1.11071 0.00087 0.00000 -0.10504 -0.10479 1.00593 D10 -2.43805 0.00192 0.00000 -0.07493 -0.07521 -2.51326 D11 -2.09101 -0.00255 0.00000 -0.12179 -0.12152 -2.21253 D12 0.64341 -0.00150 0.00000 -0.09169 -0.09194 0.55147 D13 -2.93961 0.00155 0.00000 -0.02409 -0.02417 -2.96378 D14 0.27661 0.00056 0.00000 -0.03537 -0.03545 0.24116 D15 0.57437 0.00064 0.00000 -0.07258 -0.07250 0.50187 D16 -2.49260 -0.00035 0.00000 -0.08387 -0.08378 -2.57638 D17 0.30649 0.00002 0.00000 -0.05907 -0.05938 0.24711 D18 -2.84585 0.00047 0.00000 -0.05155 -0.05184 -2.89769 D19 3.08224 -0.00054 0.00000 -0.04410 -0.04382 3.03843 D20 -0.07009 -0.00009 0.00000 -0.03659 -0.03628 -0.10637 D21 -3.06268 -0.00050 0.00000 -0.01475 -0.01473 -3.07740 D22 0.06919 -0.00009 0.00000 -0.00786 -0.00788 0.06131 D23 -2.86932 0.00001 0.00000 -0.00050 -0.00050 -2.86982 D24 -0.77913 -0.00001 0.00000 -0.00096 -0.00096 -0.78009 D25 1.34498 0.00005 0.00000 0.00100 0.00100 1.34598 D26 -3.02837 -0.00004 0.00000 -0.02237 -0.02237 -3.05073 D27 0.18338 -0.00094 0.00000 -0.03301 -0.03301 0.15037 D28 -3.04719 0.00022 0.00000 -0.07057 -0.07059 -3.11778 D29 -0.95995 0.00010 0.00000 -0.07322 -0.07321 -1.03316 D30 1.16908 0.00045 0.00000 -0.06703 -0.06702 1.10206 Item Value Threshold Converged? Maximum Force 0.021857 0.000450 NO RMS Force 0.004399 0.000300 NO Maximum Displacement 0.291665 0.001800 NO RMS Displacement 0.081887 0.001200 NO Predicted change in Energy=-3.023387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028629 0.237640 -0.011320 2 1 0 -1.220755 0.937634 -0.125685 3 6 0 -3.194203 0.082557 -0.753229 4 1 0 -3.376574 0.236239 -1.803375 5 6 0 -2.190106 -0.697364 1.050846 6 6 0 -4.104910 -0.448779 0.204188 7 1 0 -1.936703 -0.412634 2.077874 8 1 0 -4.340138 0.078665 1.136015 9 6 0 -5.114685 -1.457203 -0.196519 10 8 0 -5.196355 -2.125319 -1.200415 11 8 0 -6.041531 -1.552845 0.820028 12 6 0 -7.084636 -2.552294 0.669360 13 1 0 -7.823409 -2.245146 1.417146 14 1 0 -7.493494 -2.530044 -0.346410 15 1 0 -6.657619 -3.533745 0.898796 16 6 0 -2.279645 -2.166085 0.877726 17 8 0 -2.584488 -2.985429 1.715568 18 8 0 -1.882787 -2.529024 -0.389730 19 6 0 -2.031697 -3.933321 -0.736978 20 1 0 -1.632747 -3.962074 -1.756800 21 1 0 -1.451301 -4.551252 -0.045687 22 1 0 -3.093811 -4.200013 -0.712796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075049 0.000000 3 C 1.390338 2.240416 0.000000 4 H 2.242413 2.820310 1.076885 0.000000 5 C 1.424255 2.235415 2.207074 3.228915 0.000000 6 C 2.197397 3.217033 1.424203 2.242773 2.108340 7 H 2.189986 2.681692 3.137142 4.190268 1.095477 8 H 2.585484 3.472789 2.209622 3.097305 2.287381 9 C 3.525696 4.571974 2.523696 2.910457 3.269012 10 O 4.126985 5.132457 3.013852 3.041730 4.018055 11 O 4.472176 5.507879 3.641011 4.145487 3.952037 12 C 5.814659 6.869992 4.909345 5.257381 5.248116 13 H 6.464071 7.490357 5.617676 6.025228 5.853539 14 H 6.134909 7.170827 5.047286 5.169536 5.782471 15 H 6.039802 7.113528 5.272768 5.681528 5.294039 16 C 2.575133 3.429454 2.924522 3.763338 1.481597 17 O 3.698553 4.543171 3.984878 4.836269 2.415085 18 O 2.796228 3.539170 2.944877 3.446226 2.350464 19 C 4.233616 4.975692 4.180785 4.509005 3.700382 20 H 4.565196 5.180483 4.450207 4.546309 4.341872 21 H 4.823689 5.494308 5.001052 5.451258 4.074392 22 H 4.617298 5.499859 4.283937 4.577078 4.024384 6 7 8 9 10 6 C 0.000000 7 H 2.865854 0.000000 8 H 1.096280 2.627731 0.000000 9 C 1.482273 4.045189 2.175882 0.000000 10 O 2.444371 4.930091 3.324088 1.208659 0.000000 11 O 2.312731 4.442057 2.378321 1.378970 2.263678 12 C 3.676946 5.750067 3.830402 2.414472 2.691462 13 H 4.304119 6.200643 4.196703 3.249916 3.710444 14 H 4.014639 6.421721 4.352770 2.613845 2.483944 15 H 4.063966 5.780883 4.298430 2.809339 2.919871 16 C 2.595069 2.152337 3.057981 3.113514 3.581554 17 O 3.321227 2.677716 3.578668 3.520434 4.008067 18 O 3.101289 3.251320 3.894421 3.410469 3.435101 19 C 4.162456 4.508620 4.993300 3.991000 3.674058 20 H 4.722320 5.234084 5.659145 4.564291 4.047534 21 H 4.892276 4.676889 5.583721 4.797529 4.609119 22 H 3.991859 4.844685 4.824782 3.445792 2.993797 11 12 13 14 15 11 O 0.000000 12 C 1.452469 0.000000 13 H 2.002728 1.095130 0.000000 14 H 2.103257 1.095193 1.816628 0.000000 15 H 2.075990 1.094637 1.813351 1.804617 0.000000 16 C 3.811978 4.824987 5.570506 5.367978 4.586675 17 O 3.847783 4.640419 5.299375 5.343919 4.190247 18 O 4.439774 5.308620 6.215817 5.610875 5.046661 19 C 4.916269 5.423764 6.405788 5.652695 4.922862 20 H 5.646397 6.131624 7.165617 6.195826 5.699561 21 H 5.550686 6.020099 6.932660 6.378387 5.388239 22 H 4.248070 4.533433 5.543217 4.720195 3.967603 16 17 18 19 20 16 C 0.000000 17 O 1.210880 0.000000 18 O 1.376832 2.265606 0.000000 19 C 2.406631 2.686832 1.454237 0.000000 20 H 3.253426 3.730548 1.996254 1.095456 0.000000 21 H 2.688469 2.614945 2.096176 1.093884 1.818781 22 H 2.707302 2.762531 2.088816 1.095351 1.811427 21 22 21 H 0.000000 22 H 1.807275 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.742499 1.949879 -0.112373 2 1 0 2.576959 2.622209 -0.198271 3 6 0 0.592137 1.843004 -0.885864 4 1 0 0.442886 2.013237 -1.938683 5 6 0 1.520735 1.010776 0.935200 6 6 0 -0.361349 1.334587 0.041891 7 1 0 1.756809 1.276400 1.971436 8 1 0 -0.602497 1.860822 0.972888 9 6 0 -1.394711 0.366141 -0.395610 10 8 0 -1.473159 -0.288861 -1.408366 11 8 0 -2.350719 0.293117 0.595488 12 6 0 -3.423639 -0.667634 0.407160 13 1 0 -4.170679 -0.342100 1.138780 14 1 0 -3.804638 -0.621142 -0.618573 15 1 0 -3.037198 -1.665645 0.637091 16 6 0 1.384741 -0.452143 0.744138 17 8 0 1.029667 -1.268445 1.564995 18 8 0 1.801909 -0.816368 -0.516409 19 6 0 1.613418 -2.211122 -0.882383 20 1 0 2.037791 -2.243875 -1.891769 21 1 0 2.153599 -2.855743 -0.182918 22 1 0 0.542401 -2.440644 -0.888594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581982 0.7465077 0.6259299 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5349960203 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.005815 -0.001214 0.015480 Ang= 1.90 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) = -0.149949734770 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001216931 -0.003684776 -0.002053848 2 1 -0.000391193 0.000156070 0.000122996 3 6 -0.001739871 0.003597241 0.002288418 4 1 -0.000053528 -0.000473166 0.000114380 5 6 -0.001448593 0.002949867 0.001599692 6 6 0.001870088 -0.001044002 -0.001449164 7 1 0.001291598 -0.000114287 -0.000018803 8 1 -0.000714104 -0.000012898 0.000002423 9 6 -0.000848910 -0.000066369 -0.000175938 10 8 0.000047767 -0.000080508 -0.000214385 11 8 -0.000018891 -0.000072328 0.000070992 12 6 -0.000091483 0.000031944 0.000031512 13 1 -0.000000245 0.000009421 -0.000023720 14 1 0.000031234 -0.000019191 -0.000004710 15 1 0.000019673 -0.000024900 -0.000026254 16 6 0.001279504 -0.001000139 0.000073576 17 8 -0.000871793 0.000284333 -0.000300496 18 8 0.000060260 -0.000291399 -0.000001443 19 6 0.000381348 -0.000045581 -0.000158974 20 1 0.000172399 -0.000172077 0.000012446 21 1 -0.000125572 0.000002742 0.000102429 22 1 -0.000066618 0.000070004 0.000008868 ------------------------------------------------------------------- Cartesian Forces: Max 0.003684776 RMS 0.001014422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002911759 RMS 0.000780164 Search for a saddle point. Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05466 0.00023 0.00069 0.00300 0.01547 Eigenvalues --- 0.01701 0.02077 0.02716 0.02831 0.03540 Eigenvalues --- 0.03828 0.04862 0.05287 0.05951 0.06014 Eigenvalues --- 0.06043 0.06059 0.06068 0.07153 0.09067 Eigenvalues --- 0.09251 0.11010 0.11312 0.11392 0.11441 Eigenvalues --- 0.13254 0.13746 0.14131 0.14251 0.14363 Eigenvalues --- 0.14656 0.14947 0.15009 0.17625 0.18221 Eigenvalues --- 0.21525 0.21920 0.24330 0.25883 0.25908 Eigenvalues --- 0.25944 0.26228 0.26271 0.26621 0.27131 Eigenvalues --- 0.27692 0.27718 0.30793 0.36195 0.36392 Eigenvalues --- 0.38451 0.39279 0.40761 0.47109 0.50621 Eigenvalues --- 0.51335 0.70490 0.90963 0.91044 0.99806 Eigenvectors required to have negative eigenvalues: D15 D16 D13 D11 D14 1 0.40016 0.36137 0.29261 0.25628 0.25382 D6 D9 A3 A5 D8 1 0.24311 0.23142 -0.20567 -0.19762 0.19528 RFO step: Lambda0=4.770016806D-06 Lambda=-5.95862873D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06224057 RMS(Int)= 0.00132986 Iteration 2 RMS(Cart)= 0.00284131 RMS(Int)= 0.00004972 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00004969 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03155 -0.00021 0.00000 0.00158 0.00158 2.03313 R2 2.62736 0.00072 0.00000 -0.00068 -0.00068 2.62668 R3 2.69145 -0.00020 0.00000 -0.00273 -0.00273 2.68872 R4 2.03502 -0.00017 0.00000 0.00197 0.00197 2.03699 R5 2.69135 -0.00091 0.00000 -0.00365 -0.00365 2.68770 R6 2.07015 0.00025 0.00000 0.00030 0.00030 2.07046 R7 2.79981 0.00112 0.00000 0.00195 0.00195 2.80177 R8 2.07167 0.00015 0.00000 0.00001 0.00001 2.07168 R9 2.80109 0.00083 0.00000 0.00336 0.00336 2.80444 R10 2.28403 0.00022 0.00000 0.00052 0.00052 2.28455 R11 2.60588 0.00008 0.00000 -0.00141 -0.00141 2.60447 R12 2.74477 0.00003 0.00000 0.00053 0.00053 2.74530 R13 2.06950 -0.00001 0.00000 -0.00014 -0.00014 2.06936 R14 2.06962 -0.00001 0.00000 0.00015 0.00015 2.06977 R15 2.06856 0.00002 0.00000 0.00012 0.00012 2.06869 R16 2.28823 -0.00018 0.00000 -0.00031 -0.00031 2.28792 R17 2.60184 0.00027 0.00000 0.00078 0.00078 2.60262 R18 2.74811 0.00011 0.00000 0.00023 0.00023 2.74834 R19 2.07011 0.00006 0.00000 -0.00009 -0.00009 2.07002 R20 2.06714 0.00000 0.00000 0.00016 0.00016 2.06730 R21 2.06991 0.00005 0.00000 0.00025 0.00025 2.07016 A1 2.27294 -0.00156 0.00000 -0.01246 -0.01261 2.26033 A2 2.20432 -0.00138 0.00000 -0.00338 -0.00355 2.20077 A3 1.80255 0.00281 0.00000 0.01329 0.01314 1.81568 A4 2.27368 -0.00122 0.00000 -0.00832 -0.00849 2.26519 A5 1.79155 0.00291 0.00000 0.01433 0.01416 1.80571 A6 2.21493 -0.00179 0.00000 -0.00856 -0.00873 2.20620 A7 2.09707 -0.00020 0.00000 0.00167 0.00163 2.09870 A8 2.17790 0.00055 0.00000 -0.00381 -0.00384 2.17406 A9 1.96187 -0.00050 0.00000 -0.00189 -0.00192 1.95995 A10 2.12835 0.00080 0.00000 0.00405 0.00402 2.13237 A11 2.10331 -0.00068 0.00000 -0.00655 -0.00658 2.09673 A12 1.99427 -0.00029 0.00000 -0.00199 -0.00201 1.99225 A13 2.27396 -0.00020 0.00000 -0.00330 -0.00330 2.27066 A14 1.88155 0.00021 0.00000 0.00156 0.00156 1.88311 A15 2.12767 -0.00001 0.00000 0.00175 0.00175 2.12942 A16 2.04199 -0.00006 0.00000 -0.00029 -0.00029 2.04171 A17 1.79328 0.00002 0.00000 0.00042 0.00042 1.79369 A18 1.92872 -0.00002 0.00000 0.00079 0.00079 1.92951 A19 1.89131 -0.00001 0.00000 -0.00159 -0.00159 1.88972 A20 1.95602 0.00001 0.00000 0.00015 0.00015 1.95617 A21 1.95143 0.00003 0.00000 0.00039 0.00039 1.95181 A22 1.93719 -0.00003 0.00000 -0.00016 -0.00016 1.93702 A23 2.22073 -0.00052 0.00000 0.00185 0.00185 2.22258 A24 1.92992 0.00078 0.00000 -0.00087 -0.00087 1.92905 A25 2.13076 -0.00027 0.00000 -0.00076 -0.00076 2.13000 A26 2.03180 -0.00008 0.00000 -0.00030 -0.00030 2.03151 A27 1.78273 0.00029 0.00000 0.00210 0.00210 1.78483 A28 1.91799 -0.00007 0.00000 -0.00317 -0.00317 1.91483 A29 1.90618 -0.00017 0.00000 0.00166 0.00166 1.90784 A30 1.96088 -0.00006 0.00000 -0.00131 -0.00131 1.95957 A31 1.94690 0.00007 0.00000 0.00207 0.00206 1.94896 A32 1.94227 -0.00004 0.00000 -0.00112 -0.00112 1.94115 D1 0.58110 0.00046 0.00000 0.00410 0.00403 0.58514 D2 -2.64105 -0.00086 0.00000 -0.02980 -0.02986 -2.67090 D3 -2.64607 -0.00122 0.00000 -0.02792 -0.02787 -2.67394 D4 0.41496 -0.00254 0.00000 -0.06183 -0.06176 0.35320 D5 0.68269 -0.00079 0.00000 -0.02750 -0.02757 0.65513 D6 -2.11152 -0.00010 0.00000 -0.01252 -0.01257 -2.12409 D7 -2.37784 0.00082 0.00000 0.00348 0.00353 -2.37431 D8 1.11114 0.00152 0.00000 0.01846 0.01852 1.12966 D9 1.00593 0.00088 0.00000 0.02279 0.02280 1.02873 D10 -2.51326 0.00026 0.00000 0.00812 0.00811 -2.50516 D11 -2.21253 -0.00036 0.00000 -0.00960 -0.00959 -2.22212 D12 0.55147 -0.00098 0.00000 -0.02427 -0.02428 0.52719 D13 -2.96378 0.00050 0.00000 0.03513 0.03514 -2.92864 D14 0.24116 0.00067 0.00000 0.03113 0.03114 0.27230 D15 0.50187 0.00111 0.00000 0.04844 0.04843 0.55030 D16 -2.57638 0.00128 0.00000 0.04444 0.04443 -2.53195 D17 0.24711 0.00015 0.00000 -0.03217 -0.03219 0.21492 D18 -2.89769 0.00016 0.00000 -0.03017 -0.03019 -2.92788 D19 3.03843 -0.00019 0.00000 -0.04444 -0.04442 2.99401 D20 -0.10637 -0.00018 0.00000 -0.04243 -0.04242 -0.14879 D21 -3.07740 -0.00003 0.00000 -0.00050 -0.00050 -3.07790 D22 0.06131 -0.00003 0.00000 0.00129 0.00129 0.06260 D23 -2.86982 0.00003 0.00000 0.01898 0.01898 -2.85084 D24 -0.78009 0.00004 0.00000 0.01976 0.01976 -0.76033 D25 1.34598 -0.00002 0.00000 0.01903 0.01903 1.36501 D26 -3.05073 -0.00030 0.00000 0.00101 0.00101 -3.04973 D27 0.15037 -0.00013 0.00000 -0.00286 -0.00286 0.14752 D28 -3.11778 0.00028 0.00000 -0.04168 -0.04167 3.12373 D29 -1.03316 0.00033 0.00000 -0.04349 -0.04349 -1.07665 D30 1.10206 0.00012 0.00000 -0.04583 -0.04584 1.05623 Item Value Threshold Converged? Maximum Force 0.002912 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.185779 0.001800 NO RMS Displacement 0.062421 0.001200 NO Predicted change in Energy=-3.038470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013096 0.233603 -0.035393 2 1 0 -1.199165 0.923028 -0.175873 3 6 0 -3.206763 0.119635 -0.738398 4 1 0 -3.412482 0.296532 -1.781623 5 6 0 -2.160540 -0.680225 1.045150 6 6 0 -4.099114 -0.445797 0.213890 7 1 0 -1.859204 -0.390591 2.057935 8 1 0 -4.323771 0.046248 1.167441 9 6 0 -5.122236 -1.430694 -0.216921 10 8 0 -5.237547 -2.027009 -1.262212 11 8 0 -6.011134 -1.600109 0.822629 12 6 0 -7.056746 -2.592118 0.640719 13 1 0 -7.778778 -2.328597 1.420704 14 1 0 -7.488677 -2.515922 -0.362901 15 1 0 -6.622210 -3.583150 0.806273 16 6 0 -2.282116 -2.150021 0.893120 17 8 0 -2.609833 -2.951305 1.739513 18 8 0 -1.890686 -2.539018 -0.368733 19 6 0 -2.070757 -3.944339 -0.697082 20 1 0 -1.711748 -3.989555 -1.731000 21 1 0 -1.469861 -4.560890 -0.022130 22 1 0 -3.133757 -4.199542 -0.626503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075884 0.000000 3 C 1.389981 2.234351 0.000000 4 H 2.238651 2.805299 1.077929 0.000000 5 C 1.422812 2.232836 2.217070 3.242230 0.000000 6 C 2.207985 3.230372 1.422271 2.237093 2.122267 7 H 2.189822 2.674162 3.145747 4.198453 1.095639 8 H 2.611729 3.512321 2.210274 3.096783 2.285232 9 C 3.531230 4.575170 2.518828 2.890477 3.305703 10 O 4.124626 5.117752 3.001090 2.999915 4.075012 11 O 4.481407 5.524335 3.641266 4.139126 3.965196 12 C 5.820673 6.879995 4.906927 5.243347 5.271787 13 H 6.475197 7.510888 5.617729 6.017536 5.867093 14 H 6.135890 7.170727 5.042018 5.151508 5.808739 15 H 6.043172 7.118965 5.268956 5.661403 5.328277 16 C 2.572192 3.429164 2.944174 3.797051 1.482631 17 O 3.694595 4.546334 3.990870 4.857066 2.416984 18 O 2.795269 3.535698 2.989506 3.514607 2.350957 19 C 4.230409 4.972183 4.219965 4.578367 3.701064 20 H 4.560807 5.178285 4.483946 4.611464 4.342820 21 H 4.825188 5.492747 5.043529 5.519432 4.083587 22 H 4.610648 5.494219 4.321243 4.650448 4.015865 6 7 8 9 10 6 C 0.000000 7 H 2.901852 0.000000 8 H 1.096284 2.656670 0.000000 9 C 1.484048 4.111467 2.176089 0.000000 10 O 2.444410 5.011431 3.322137 1.208934 0.000000 11 O 2.314912 4.497492 2.382558 1.378226 2.264342 12 C 3.679193 5.819765 3.835044 2.413873 2.692579 13 H 4.305957 6.261253 4.200132 3.247347 3.707675 14 H 4.013383 6.486019 4.350091 2.607504 2.472930 15 H 4.069387 5.869013 4.311124 2.816010 2.935557 16 C 2.582094 2.152032 3.011179 3.133034 3.659940 17 O 3.289841 2.687395 3.500025 3.528748 4.095065 18 O 3.098093 3.241211 3.868246 3.419700 3.501705 19 C 4.145347 4.501555 4.947454 3.982523 3.744875 20 H 4.694713 5.227840 5.613495 4.524558 4.062340 21 H 4.889035 4.676500 5.548476 4.814136 4.706783 22 H 3.965952 4.831025 4.760368 3.433413 3.090301 11 12 13 14 15 11 O 0.000000 12 C 1.452748 0.000000 13 H 2.003236 1.095057 0.000000 14 H 2.104122 1.095274 1.816727 0.000000 15 H 2.075122 1.094702 1.813582 1.804635 0.000000 16 C 3.770006 4.801691 5.524810 5.368403 4.571412 17 O 3.772964 4.594714 5.216071 5.330368 4.167653 18 O 4.390785 5.264028 6.157596 5.598042 4.985797 19 C 4.830270 5.336506 6.298980 5.613013 4.806897 20 H 5.542129 6.012227 7.035685 6.116878 5.542161 21 H 5.486620 5.960596 6.845972 6.365859 5.309324 22 H 4.139606 4.424874 5.409965 4.676472 3.821268 16 17 18 19 20 16 C 0.000000 17 O 1.210717 0.000000 18 O 1.377247 2.265360 0.000000 19 C 2.406864 2.685836 1.454361 0.000000 20 H 3.255028 3.732155 1.997961 1.095407 0.000000 21 H 2.703651 2.644557 2.094085 1.093970 1.818012 22 H 2.689811 2.725918 2.090218 1.095481 1.812764 21 22 21 H 0.000000 22 H 1.806762 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.792849 1.909129 -0.107040 2 1 0 2.643514 2.559178 -0.213486 3 6 0 0.601824 1.886891 -0.823288 4 1 0 0.416083 2.115644 -1.860159 5 6 0 1.586525 0.962431 0.934875 6 6 0 -0.328597 1.332625 0.098646 7 1 0 1.892763 1.195283 1.960752 8 1 0 -0.536278 1.797839 1.069358 9 6 0 -1.398160 0.421516 -0.379177 10 8 0 -1.534572 -0.125976 -1.448367 11 8 0 -2.305013 0.258756 0.645826 12 6 0 -3.399869 -0.668097 0.416239 13 1 0 -4.114595 -0.397507 1.200520 14 1 0 -3.817220 -0.529325 -0.586849 15 1 0 -3.020109 -1.686668 0.545353 16 6 0 1.388751 -0.491622 0.723187 17 8 0 1.010693 -1.307145 1.534254 18 8 0 1.771468 -0.850713 -0.550152 19 6 0 1.520443 -2.230336 -0.935886 20 1 0 1.886748 -2.253694 -1.967967 21 1 0 2.081129 -2.904279 -0.281514 22 1 0 0.444769 -2.431073 -0.883833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2472864 0.7494602 0.6277298 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3809840430 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 -0.015549 -0.006838 0.009339 Ang= -2.22 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) = -0.150207696953 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001215299 0.000017252 0.001895846 2 1 -0.000156941 0.000184919 0.000399697 3 6 -0.000948206 -0.002173319 0.000913751 4 1 -0.000009841 -0.000317354 0.000003628 5 6 0.003096148 -0.000611406 -0.001213336 6 6 -0.001664734 0.002907942 -0.002280627 7 1 0.000535515 0.000119408 -0.000210919 8 1 0.000012365 -0.000403135 0.000224180 9 6 0.000478728 0.000334774 0.000025101 10 8 0.000003189 0.000028087 0.000076525 11 8 -0.000150120 -0.000106858 0.000001391 12 6 0.000037395 0.000021573 -0.000010173 13 1 -0.000000908 -0.000001927 0.000009417 14 1 0.000000127 0.000000895 0.000003380 15 1 -0.000036383 0.000038263 0.000022607 16 6 0.000133961 0.000122324 0.000426222 17 8 -0.000539932 0.000086355 -0.000123755 18 8 0.000005673 -0.000178223 -0.000400898 19 6 0.000292265 -0.000014481 0.000279845 20 1 0.000088328 0.000015787 0.000007059 21 1 -0.000152207 -0.000008141 0.000085204 22 1 0.000190877 -0.000062735 -0.000134143 ------------------------------------------------------------------- Cartesian Forces: Max 0.003096148 RMS 0.000794276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004747063 RMS 0.001049839 Search for a saddle point. Step number 12 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06232 -0.00128 0.00048 0.00134 0.01559 Eigenvalues --- 0.01678 0.02048 0.02695 0.02826 0.03616 Eigenvalues --- 0.03882 0.04864 0.05397 0.06014 0.06019 Eigenvalues --- 0.06051 0.06066 0.06159 0.07154 0.09077 Eigenvalues --- 0.09280 0.11035 0.11308 0.11391 0.11441 Eigenvalues --- 0.13251 0.13734 0.14139 0.14250 0.14368 Eigenvalues --- 0.14656 0.14947 0.15009 0.17624 0.18219 Eigenvalues --- 0.21526 0.21920 0.24333 0.25884 0.25908 Eigenvalues --- 0.25986 0.26227 0.26274 0.26625 0.27131 Eigenvalues --- 0.27692 0.27718 0.30797 0.36204 0.36391 Eigenvalues --- 0.38513 0.39366 0.40853 0.47740 0.50629 Eigenvalues --- 0.51364 0.70492 0.90969 0.91044 1.00071 Eigenvectors required to have negative eigenvalues: D15 D16 D11 D6 D13 1 -0.33826 -0.29902 -0.26773 -0.25496 -0.23543 D9 D29 A3 D30 D28 1 -0.22628 -0.22288 0.21745 -0.21739 -0.21448 RFO step: Lambda0=7.453180748D-05 Lambda=-1.47503157D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15337116 RMS(Int)= 0.01385598 Iteration 2 RMS(Cart)= 0.02505393 RMS(Int)= 0.00035239 Iteration 3 RMS(Cart)= 0.00047727 RMS(Int)= 0.00002984 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 -0.00005 0.00000 -0.00132 -0.00132 2.03180 R2 2.62668 0.00244 0.00000 -0.00094 -0.00094 2.62574 R3 2.68872 -0.00101 0.00000 -0.00339 -0.00339 2.68534 R4 2.03699 -0.00005 0.00000 -0.00031 -0.00031 2.03668 R5 2.68770 -0.00158 0.00000 -0.00552 -0.00552 2.68218 R6 2.07046 -0.00002 0.00000 0.00047 0.00047 2.07092 R7 2.80177 0.00002 0.00000 -0.00610 -0.00610 2.79566 R8 2.07168 0.00001 0.00000 -0.00478 -0.00478 2.06690 R9 2.80444 -0.00048 0.00000 -0.00276 -0.00276 2.80169 R10 2.28455 -0.00008 0.00000 0.00108 0.00108 2.28563 R11 2.60447 0.00012 0.00000 -0.00255 -0.00255 2.60192 R12 2.74530 -0.00004 0.00000 0.00008 0.00008 2.74537 R13 2.06936 0.00001 0.00000 -0.00034 -0.00034 2.06902 R14 2.06977 0.00000 0.00000 0.00166 0.00166 2.07143 R15 2.06869 -0.00005 0.00000 -0.00014 -0.00014 2.06855 R16 2.28792 0.00000 0.00000 -0.00152 -0.00152 2.28640 R17 2.60262 0.00034 0.00000 0.00387 0.00387 2.60649 R18 2.74834 -0.00004 0.00000 -0.00118 -0.00118 2.74716 R19 2.07002 0.00002 0.00000 0.00054 0.00054 2.07056 R20 2.06730 -0.00003 0.00000 -0.00088 -0.00088 2.06642 R21 2.07016 -0.00018 0.00000 -0.00269 -0.00269 2.06747 A1 2.26033 -0.00229 0.00000 0.01945 0.01944 2.27977 A2 2.20077 -0.00234 0.00000 -0.00570 -0.00572 2.19505 A3 1.81568 0.00475 0.00000 -0.01279 -0.01280 1.80288 A4 2.26519 -0.00210 0.00000 0.01689 0.01689 2.28208 A5 1.80571 0.00436 0.00000 -0.00997 -0.00997 1.79574 A6 2.20620 -0.00209 0.00000 -0.00644 -0.00644 2.19976 A7 2.09870 -0.00057 0.00000 -0.00506 -0.00512 2.09358 A8 2.17406 0.00100 0.00000 0.00466 0.00460 2.17866 A9 1.95995 -0.00043 0.00000 0.00603 0.00598 1.96593 A10 2.13237 0.00049 0.00000 0.00402 0.00398 2.13635 A11 2.09673 -0.00032 0.00000 -0.00708 -0.00712 2.08961 A12 1.99225 -0.00013 0.00000 0.00905 0.00901 2.00126 A13 2.27066 -0.00002 0.00000 -0.00881 -0.00882 2.26184 A14 1.88311 0.00008 0.00000 0.00470 0.00469 1.88780 A15 2.12942 -0.00005 0.00000 0.00411 0.00410 2.13352 A16 2.04171 0.00013 0.00000 0.00452 0.00452 2.04623 A17 1.79369 -0.00001 0.00000 0.00586 0.00584 1.79953 A18 1.92951 0.00001 0.00000 0.01089 0.01089 1.94040 A19 1.88972 0.00002 0.00000 -0.01677 -0.01676 1.87296 A20 1.95617 0.00000 0.00000 -0.00151 -0.00155 1.95462 A21 1.95181 -0.00002 0.00000 -0.00116 -0.00116 1.95066 A22 1.93702 0.00001 0.00000 0.00250 0.00252 1.93954 A23 2.22258 -0.00022 0.00000 0.01275 0.01273 2.23531 A24 1.92905 0.00031 0.00000 -0.01009 -0.01011 1.91895 A25 2.13000 -0.00012 0.00000 -0.00316 -0.00317 2.12683 A26 2.03151 -0.00002 0.00000 -0.00470 -0.00470 2.02681 A27 1.78483 -0.00007 0.00000 -0.00510 -0.00514 1.77968 A28 1.91483 -0.00001 0.00000 -0.01401 -0.01401 1.90082 A29 1.90784 0.00021 0.00000 0.02474 0.02474 1.93259 A30 1.95957 0.00003 0.00000 0.00143 0.00138 1.96095 A31 1.94896 -0.00004 0.00000 0.00371 0.00366 1.95262 A32 1.94115 -0.00010 0.00000 -0.00970 -0.00966 1.93150 D1 0.58514 0.00020 0.00000 0.02365 0.02360 0.60874 D2 -2.67090 0.00174 0.00000 0.02727 0.02725 -2.64365 D3 -2.67394 0.00117 0.00000 0.03138 0.03140 -2.64254 D4 0.35320 0.00270 0.00000 0.03500 0.03505 0.38825 D5 0.65513 0.00075 0.00000 0.02754 0.02748 0.68260 D6 -2.12409 0.00085 0.00000 0.00690 0.00689 -2.11720 D7 -2.37431 -0.00015 0.00000 0.01789 0.01790 -2.35640 D8 1.12966 -0.00005 0.00000 -0.00275 -0.00269 1.12698 D9 1.02873 -0.00088 0.00000 0.02762 0.02764 1.05637 D10 -2.50516 -0.00082 0.00000 0.04778 0.04779 -2.45737 D11 -2.22212 0.00056 0.00000 0.03314 0.03313 -2.18899 D12 0.52719 0.00063 0.00000 0.05329 0.05327 0.58046 D13 -2.92864 0.00032 0.00000 0.20662 0.20664 -2.72200 D14 0.27230 0.00090 0.00000 0.21652 0.21657 0.48887 D15 0.55030 0.00047 0.00000 0.18943 0.18938 0.73968 D16 -2.53195 0.00105 0.00000 0.19933 0.19931 -2.33264 D17 0.21492 -0.00009 0.00000 -0.12819 -0.12819 0.08673 D18 -2.92788 -0.00001 0.00000 -0.12004 -0.12006 -3.04794 D19 2.99401 0.00011 0.00000 -0.11029 -0.11027 2.88374 D20 -0.14879 0.00018 0.00000 -0.10214 -0.10214 -0.25093 D21 -3.07790 -0.00007 0.00000 0.01879 0.01877 -3.05913 D22 0.06260 0.00000 0.00000 0.02614 0.02616 0.08877 D23 -2.85084 0.00001 0.00000 0.21659 0.21655 -2.63429 D24 -0.76033 0.00000 0.00000 0.22329 0.22335 -0.53698 D25 1.36501 0.00003 0.00000 0.22231 0.22229 1.58730 D26 -3.04973 -0.00078 0.00000 -0.06676 -0.06672 -3.11645 D27 0.14752 -0.00024 0.00000 -0.05813 -0.05817 0.08934 D28 3.12373 0.00023 0.00000 -0.24132 -0.24133 2.88240 D29 -1.07665 0.00022 0.00000 -0.24869 -0.24860 -1.32525 D30 1.05623 0.00022 0.00000 -0.25375 -0.25383 0.80240 Item Value Threshold Converged? Maximum Force 0.004747 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.687450 0.001800 NO RMS Displacement 0.156387 0.001200 NO Predicted change in Energy=-8.084738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.027578 0.203661 -0.036802 2 1 0 -1.174586 0.849318 -0.144268 3 6 0 -3.224513 0.161271 -0.741223 4 1 0 -3.436292 0.351833 -1.780652 5 6 0 -2.228436 -0.740534 1.006006 6 6 0 -4.137293 -0.353157 0.216245 7 1 0 -1.936709 -0.492130 2.032726 8 1 0 -4.348072 0.159065 1.159377 9 6 0 -5.174323 -1.325379 -0.204970 10 8 0 -5.346049 -1.851874 -1.280243 11 8 0 -5.995745 -1.570536 0.872507 12 6 0 -7.025020 -2.582421 0.707350 13 1 0 -7.815752 -2.245200 1.385426 14 1 0 -7.369030 -2.631335 -0.332274 15 1 0 -6.596728 -3.537860 1.026594 16 6 0 -2.421999 -2.193331 0.804661 17 8 0 -2.973616 -2.981343 1.538586 18 8 0 -1.789032 -2.596457 -0.352619 19 6 0 -1.921551 -4.002235 -0.698406 20 1 0 -1.593355 -4.011011 -1.743755 21 1 0 -1.264498 -4.589806 -0.051265 22 1 0 -2.960046 -4.330376 -0.594398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075183 0.000000 3 C 1.389481 2.243204 0.000000 4 H 2.246651 2.835588 1.077765 0.000000 5 C 1.421019 2.227411 2.204140 3.227638 0.000000 6 C 2.196583 3.217694 1.419348 2.230698 2.101790 7 H 2.185253 2.668262 3.127326 4.183644 1.095885 8 H 2.611038 3.499565 2.207865 3.084197 2.307739 9 C 3.502605 4.553119 2.509872 2.883846 3.238326 10 O 4.096782 5.097842 2.973922 2.958700 4.022627 11 O 4.440829 5.489363 3.644586 4.157590 3.859967 12 C 5.769787 6.835910 4.906125 5.261081 5.146743 13 H 6.443804 7.484724 5.602965 5.995690 5.798800 14 H 6.054387 7.107842 5.014270 5.144270 5.638424 15 H 6.000576 7.072332 5.308539 5.744449 5.187238 16 C 2.570836 3.422605 2.928812 3.767027 1.479401 17 O 3.677102 4.554390 3.890566 4.726676 2.420776 18 O 2.827950 3.506326 3.133159 3.666764 2.341663 19 C 4.258934 4.939899 4.362835 4.735357 3.692952 20 H 4.567898 5.133861 4.590608 4.736262 4.319784 21 H 4.853846 5.440663 5.185599 5.668092 4.106567 22 H 4.662391 5.497246 4.501821 4.853564 3.997938 6 7 8 9 10 6 C 0.000000 7 H 2.856832 0.000000 8 H 1.093754 2.646029 0.000000 9 C 1.482588 4.022901 2.178924 0.000000 10 O 2.438590 4.944520 3.315356 1.209504 0.000000 11 O 2.316578 4.357160 2.405960 1.376877 2.266184 12 C 3.681001 5.658344 3.858255 2.416105 2.702438 13 H 4.298589 6.168906 4.225683 3.217542 3.655124 14 H 3.991877 6.299169 4.374647 2.557042 2.366148 15 H 4.104609 5.657257 4.329128 2.904317 3.119013 16 C 2.583546 2.153541 3.060939 3.057447 3.607421 17 O 3.163873 2.741447 3.448926 3.259649 3.853562 18 O 3.297019 3.184316 4.053112 3.619065 3.750635 19 C 4.365990 4.447488 5.162924 4.241411 4.085312 20 H 4.867557 5.173222 5.779807 4.733266 4.354242 21 H 5.125788 4.646056 5.790152 5.095767 5.066134 22 H 4.226265 4.762471 5.015718 3.752956 3.508043 11 12 13 14 15 11 O 0.000000 12 C 1.452789 0.000000 13 H 2.007656 1.094880 0.000000 14 H 2.112511 1.096153 1.816357 0.000000 15 H 2.062835 1.094631 1.812664 1.806865 0.000000 16 C 3.628241 4.620461 5.425177 5.094858 4.391511 17 O 3.401074 4.154994 4.900168 4.789811 3.701187 18 O 4.499987 5.342219 6.282160 5.580144 5.089441 19 C 4.997998 5.480641 6.493931 5.629250 5.004852 20 H 5.672899 6.127950 7.185269 6.103622 5.738679 21 H 5.688062 6.147252 7.104941 6.417155 5.540852 22 H 4.357063 4.612365 5.643185 4.732292 4.059698 16 17 18 19 20 16 C 0.000000 17 O 1.209912 0.000000 18 O 1.379295 2.264516 0.000000 19 C 2.404536 2.674546 1.453734 0.000000 20 H 3.238060 3.706629 1.993618 1.095693 0.000000 21 H 2.795623 2.834760 2.083121 1.093503 1.818701 22 H 2.610329 2.523826 2.106230 1.094060 1.814072 21 22 21 H 0.000000 22 H 1.799217 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.700919 1.969291 0.004876 2 1 0 2.553310 2.624019 -0.023058 3 6 0 0.545205 1.955443 -0.766351 4 1 0 0.389770 2.196097 -1.805342 5 6 0 1.450264 0.973570 0.987224 6 6 0 -0.415004 1.389382 0.112355 7 1 0 1.682680 1.172393 2.039563 8 1 0 -0.681810 1.853153 1.066309 9 6 0 -1.419233 0.433686 -0.413227 10 8 0 -1.526902 -0.039839 -1.520965 11 8 0 -2.297047 0.131109 0.603474 12 6 0 -3.307392 -0.876835 0.331726 13 1 0 -4.137152 -0.577821 0.980454 14 1 0 -3.592904 -0.876055 -0.726591 15 1 0 -2.889728 -1.844609 0.626999 16 6 0 1.279887 -0.468490 0.704273 17 8 0 0.694864 -1.294800 1.366727 18 8 0 1.979196 -0.810445 -0.434362 19 6 0 1.877386 -2.198068 -0.855646 20 1 0 2.263018 -2.153330 -1.880258 21 1 0 2.502324 -2.813442 -0.202564 22 1 0 0.837409 -2.536490 -0.825893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2501119 0.7618637 0.6214517 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5748051832 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999367 -0.012261 0.024223 -0.022988 Ang= -4.08 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) = -0.149694890823 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183744 0.001463161 -0.005082725 2 1 -0.000286693 0.000233770 -0.000980021 3 6 0.004439997 0.004233227 -0.003192050 4 1 0.000889856 0.000546198 -0.000044214 5 6 -0.006022922 0.001616078 0.004779219 6 6 0.000844261 -0.004382252 0.003728888 7 1 0.001164736 -0.000649505 0.000059359 8 1 -0.000283297 0.000161437 0.000985462 9 6 -0.003101198 0.000103912 -0.000434968 10 8 0.000242049 -0.000403149 0.000090510 11 8 0.000090664 0.000547312 -0.000604081 12 6 -0.000405534 0.000148772 0.000087115 13 1 -0.000116896 -0.000103575 -0.000056056 14 1 0.000031940 0.000094240 0.000077932 15 1 0.000282375 -0.000122952 0.000027869 16 6 0.003275529 -0.002803146 -0.000228615 17 8 0.000032574 -0.000809765 0.000654659 18 8 -0.002053807 0.000509894 0.001309285 19 6 0.001324864 -0.000141484 -0.000991531 20 1 0.000005980 -0.000769869 -0.000167521 21 1 0.000244628 0.000206164 0.000065900 22 1 -0.000782850 0.000321531 -0.000084415 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022922 RMS 0.001815793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006031921 RMS 0.001364156 Search for a saddle point. Step number 13 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06236 -0.00054 0.00052 0.00357 0.01559 Eigenvalues --- 0.01679 0.02047 0.02694 0.02836 0.03630 Eigenvalues --- 0.03956 0.04866 0.05430 0.06014 0.06021 Eigenvalues --- 0.06051 0.06065 0.06185 0.07170 0.09075 Eigenvalues --- 0.09281 0.11047 0.11316 0.11390 0.11440 Eigenvalues --- 0.13253 0.13734 0.14139 0.14250 0.14376 Eigenvalues --- 0.14656 0.14946 0.15004 0.17624 0.18227 Eigenvalues --- 0.21526 0.21929 0.24339 0.25883 0.25908 Eigenvalues --- 0.25986 0.26226 0.26274 0.26625 0.27133 Eigenvalues --- 0.27692 0.27718 0.30806 0.36210 0.36392 Eigenvalues --- 0.38628 0.39370 0.40935 0.47754 0.50630 Eigenvalues --- 0.51364 0.70493 0.90969 0.91044 1.00209 Eigenvectors required to have negative eigenvalues: D15 D16 D11 D6 D13 1 -0.34061 -0.30101 -0.26767 -0.25521 -0.23631 D9 D29 A3 D30 D28 1 -0.22645 -0.22042 0.21731 -0.21513 -0.21226 RFO step: Lambda0=1.325159388D-06 Lambda=-1.47843585D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20348377 RMS(Int)= 0.04334244 Iteration 2 RMS(Cart)= 0.10194014 RMS(Int)= 0.01055037 Iteration 3 RMS(Cart)= 0.01104712 RMS(Int)= 0.00023336 Iteration 4 RMS(Cart)= 0.00010288 RMS(Int)= 0.00022305 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03180 0.00001 0.00000 0.00146 0.00146 2.03326 R2 2.62574 -0.00287 0.00000 -0.01263 -0.01263 2.61311 R3 2.68534 0.00603 0.00000 0.01127 0.01127 2.69661 R4 2.03668 -0.00004 0.00000 -0.00124 -0.00124 2.03544 R5 2.68218 0.00562 0.00000 0.00891 0.00891 2.69109 R6 2.07092 0.00022 0.00000 -0.00083 -0.00083 2.07009 R7 2.79566 0.00308 0.00000 0.01171 0.01171 2.80737 R8 2.06690 0.00098 0.00000 0.00548 0.00548 2.07238 R9 2.80169 0.00214 0.00000 0.00865 0.00865 2.81034 R10 2.28563 0.00006 0.00000 -0.00123 -0.00123 2.28440 R11 2.60192 -0.00040 0.00000 -0.00159 -0.00159 2.60033 R12 2.74537 0.00012 0.00000 0.00092 0.00092 2.74629 R13 2.06902 0.00002 0.00000 -0.00129 -0.00129 2.06773 R14 2.07143 -0.00009 0.00000 0.00252 0.00252 2.07395 R15 2.06855 0.00023 0.00000 0.00147 0.00147 2.07003 R16 2.28640 0.00091 0.00000 0.00035 0.00035 2.28675 R17 2.60649 -0.00073 0.00000 -0.00606 -0.00606 2.60043 R18 2.74716 0.00058 0.00000 0.00137 0.00137 2.74853 R19 2.07056 0.00017 0.00000 -0.00013 -0.00013 2.07043 R20 2.06642 0.00008 0.00000 -0.00143 -0.00143 2.06499 R21 2.06747 0.00064 0.00000 0.00328 0.00328 2.07075 A1 2.27977 -0.00274 0.00000 -0.01919 -0.01923 2.26054 A2 2.19505 -0.00074 0.00000 0.00381 0.00373 2.19878 A3 1.80288 0.00338 0.00000 0.01330 0.01323 1.81611 A4 2.28208 -0.00103 0.00000 -0.01600 -0.01600 2.26608 A5 1.79574 0.00042 0.00000 0.00509 0.00509 1.80083 A6 2.19976 0.00066 0.00000 0.01122 0.01122 2.21098 A7 2.09358 -0.00015 0.00000 -0.00225 -0.00341 2.09016 A8 2.17866 0.00046 0.00000 -0.01306 -0.01413 2.16453 A9 1.96593 -0.00096 0.00000 -0.00869 -0.00980 1.95613 A10 2.13635 0.00002 0.00000 0.00304 0.00286 2.13921 A11 2.08961 0.00031 0.00000 -0.00013 -0.00026 2.08934 A12 2.00126 -0.00075 0.00000 -0.01279 -0.01291 1.98835 A13 2.26184 0.00013 0.00000 -0.00025 -0.00026 2.26158 A14 1.88780 -0.00016 0.00000 -0.00435 -0.00436 1.88345 A15 2.13352 0.00003 0.00000 0.00456 0.00455 2.13808 A16 2.04623 0.00009 0.00000 0.00891 0.00891 2.05514 A17 1.79953 0.00034 0.00000 0.01435 0.01430 1.81383 A18 1.94040 -0.00013 0.00000 0.01653 0.01650 1.95690 A19 1.87296 -0.00032 0.00000 -0.03066 -0.03061 1.84234 A20 1.95462 -0.00006 0.00000 -0.00488 -0.00501 1.94961 A21 1.95066 0.00008 0.00000 0.00122 0.00127 1.95192 A22 1.93954 0.00009 0.00000 0.00327 0.00332 1.94287 A23 2.23531 0.00055 0.00000 0.00394 0.00389 2.23920 A24 1.91895 -0.00069 0.00000 -0.00803 -0.00808 1.91087 A25 2.12683 0.00016 0.00000 0.00522 0.00517 2.13200 A26 2.02681 0.00161 0.00000 0.00410 0.00410 2.03091 A27 1.77968 0.00135 0.00000 0.00311 0.00311 1.78280 A28 1.90082 -0.00044 0.00000 -0.00703 -0.00703 1.89379 A29 1.93259 -0.00085 0.00000 0.00050 0.00050 1.93309 A30 1.96095 -0.00028 0.00000 0.00187 0.00187 1.96282 A31 1.95262 -0.00023 0.00000 -0.00467 -0.00467 1.94795 A32 1.93150 0.00045 0.00000 0.00572 0.00572 1.93722 D1 0.60874 -0.00056 0.00000 -0.01383 -0.01390 0.59484 D2 -2.64365 0.00002 0.00000 -0.00957 -0.00968 -2.65332 D3 -2.64254 -0.00160 0.00000 -0.03376 -0.03366 -2.67620 D4 0.38825 -0.00102 0.00000 -0.02950 -0.02944 0.35882 D5 0.68260 -0.00122 0.00000 -0.03969 -0.03975 0.64285 D6 -2.11720 0.00134 0.00000 0.05025 0.05013 -2.06707 D7 -2.35640 -0.00006 0.00000 -0.01908 -0.01897 -2.37537 D8 1.12698 0.00250 0.00000 0.07086 0.07092 1.19789 D9 1.05637 -0.00052 0.00000 -0.01235 -0.01233 1.04404 D10 -2.45737 -0.00205 0.00000 -0.04664 -0.04671 -2.50407 D11 -2.18899 -0.00012 0.00000 -0.01065 -0.01058 -2.19957 D12 0.58046 -0.00165 0.00000 -0.04494 -0.04496 0.53550 D13 -2.72200 -0.00170 0.00000 -0.04680 -0.04663 -2.76862 D14 0.48887 -0.00199 0.00000 -0.06552 -0.06534 0.42353 D15 0.73968 0.00059 0.00000 0.03622 0.03605 0.77573 D16 -2.33264 0.00030 0.00000 0.01751 0.01733 -2.31530 D17 0.08673 0.00110 0.00000 0.23973 0.23965 0.32638 D18 -3.04794 0.00126 0.00000 0.24684 0.24676 -2.80117 D19 2.88374 -0.00018 0.00000 0.21100 0.21108 3.09482 D20 -0.25093 -0.00002 0.00000 0.21812 0.21819 -0.03274 D21 -3.05913 -0.00005 0.00000 0.00121 0.00121 -3.05793 D22 0.08877 0.00010 0.00000 0.00772 0.00772 0.09649 D23 -2.63429 -0.00005 0.00000 0.36704 0.36689 -2.26740 D24 -0.53698 0.00001 0.00000 0.37782 0.37798 -0.15900 D25 1.58730 -0.00017 0.00000 0.37199 0.37199 1.95928 D26 -3.11645 0.00002 0.00000 0.00646 0.00646 -3.10999 D27 0.08934 -0.00027 0.00000 -0.01087 -0.01087 0.07847 D28 2.88240 0.00012 0.00000 -0.10156 -0.10156 2.78084 D29 -1.32525 0.00030 0.00000 -0.10088 -0.10089 -1.42614 D30 0.80240 0.00002 0.00000 -0.09808 -0.09808 0.70432 Item Value Threshold Converged? Maximum Force 0.006032 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.932155 0.001800 NO RMS Displacement 0.285162 0.001200 NO Predicted change in Energy=-1.195070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.073839 0.168228 -0.032276 2 1 0 -1.252759 0.849715 -0.170406 3 6 0 -3.290972 0.112866 -0.686231 4 1 0 -3.534969 0.340343 -1.710383 5 6 0 -2.200637 -0.789850 1.017623 6 6 0 -4.155929 -0.465541 0.286011 7 1 0 -1.847831 -0.542636 2.024806 8 1 0 -4.340581 -0.001613 1.262395 9 6 0 -5.221043 -1.410176 -0.143950 10 8 0 -5.326635 -2.035154 -1.173307 11 8 0 -6.160240 -1.474331 0.859676 12 6 0 -7.250151 -2.423406 0.706844 13 1 0 -8.147245 -1.827546 0.900344 14 1 0 -7.269532 -2.872804 -0.294227 15 1 0 -7.090003 -3.181857 1.480813 16 6 0 -2.281349 -2.257008 0.798680 17 8 0 -2.729151 -3.102333 1.539785 18 8 0 -1.691831 -2.574817 -0.403436 19 6 0 -1.723843 -3.977235 -0.787693 20 1 0 -1.568504 -3.923079 -1.870895 21 1 0 -0.910375 -4.496076 -0.274692 22 1 0 -2.692802 -4.425525 -0.540879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075954 0.000000 3 C 1.382799 2.227854 0.000000 4 H 2.231718 2.799906 1.077111 0.000000 5 C 1.426983 2.235634 2.215140 3.240339 0.000000 6 C 2.199561 3.219723 1.424065 2.240676 2.112724 7 H 2.188149 2.666779 3.140392 4.192579 1.095446 8 H 2.615940 3.508893 2.216287 3.098928 2.293598 9 C 3.522602 4.566737 2.517718 2.891518 3.294983 10 O 4.091152 5.091635 2.999193 3.023492 4.015324 11 O 4.493579 5.526810 3.625152 4.097595 4.021433 12 C 5.835843 6.888512 4.903920 5.223396 5.316266 13 H 6.460585 7.473164 5.464962 5.726144 6.037609 14 H 6.025921 7.076302 4.989673 5.126088 5.635011 15 H 6.218875 7.283785 5.475757 5.935308 5.462797 16 C 2.572026 3.413042 2.973315 3.822720 1.485599 17 O 3.687463 4.552272 3.950734 4.802598 2.428901 18 O 2.794277 3.460420 3.140202 3.688282 2.337605 19 C 4.228240 4.889010 4.381223 4.772108 3.694039 20 H 4.513831 5.076507 4.545237 4.697820 4.308161 21 H 4.813330 5.357760 5.203744 5.686884 4.131703 22 H 4.663084 5.480797 4.579948 4.979004 3.986137 6 7 8 9 10 6 C 0.000000 7 H 2.890790 0.000000 8 H 1.096654 2.662288 0.000000 9 C 1.487168 4.103009 2.176481 0.000000 10 O 2.442099 4.955564 3.322685 1.208852 0.000000 11 O 2.316033 4.563163 2.375340 1.376034 2.267694 12 C 3.685721 5.870211 3.826135 2.422347 2.717650 13 H 4.261814 6.526716 4.237428 3.134869 3.506989 14 H 3.978205 6.340539 4.386976 2.521542 2.291133 15 H 4.173093 5.894216 4.209629 3.044950 3.386554 16 C 2.643148 2.151835 3.089057 3.201168 3.634793 17 O 3.249664 2.750276 3.505441 3.450781 3.904698 18 O 3.316046 3.170245 4.051203 3.725461 3.754430 19 C 4.404530 4.440946 5.182254 4.385728 4.111021 20 H 4.827171 5.165453 5.734092 4.757947 4.263149 21 H 5.205115 4.668640 5.859108 5.302993 5.134881 22 H 4.301855 4.730067 5.053510 3.954982 3.612605 11 12 13 14 15 11 O 0.000000 12 C 1.453274 0.000000 13 H 2.018565 1.094198 0.000000 14 H 2.125499 1.097487 1.813820 0.000000 15 H 2.041057 1.095410 1.813523 1.810666 0.000000 16 C 3.957537 4.972436 5.882475 5.143503 4.944068 17 O 3.858149 4.646953 5.602652 4.902178 4.361976 18 O 4.772127 5.670148 6.628019 5.586724 5.749709 19 C 5.353501 5.931957 6.980740 5.676086 5.880002 20 H 5.876769 6.416765 7.439816 6.007552 6.501562 21 H 6.162695 6.741820 7.802183 6.563100 6.557192 22 H 4.763845 5.131736 6.211084 4.839239 4.996931 16 17 18 19 20 16 C 0.000000 17 O 1.210098 0.000000 18 O 1.376087 2.265041 0.000000 19 C 2.405530 2.682024 1.454461 0.000000 20 H 3.226542 3.695059 1.996611 1.095622 0.000000 21 H 2.836393 2.922805 2.078097 1.092747 1.819155 22 H 2.581894 2.466032 2.108544 1.095794 1.812579 21 22 21 H 0.000000 22 H 1.803574 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498458 2.069824 -0.087254 2 1 0 2.269813 2.815007 -0.173222 3 6 0 0.333473 1.921009 -0.817185 4 1 0 0.137530 2.133147 -1.854860 5 6 0 1.382023 1.099831 0.952860 6 6 0 -0.542580 1.271215 0.098382 7 1 0 1.649519 1.369599 1.980320 8 1 0 -0.825045 1.714467 1.060874 9 6 0 -1.499775 0.246979 -0.397989 10 8 0 -1.489880 -0.379618 -1.431721 11 8 0 -2.492584 0.103765 0.543972 12 6 0 -3.491654 -0.928155 0.322597 13 1 0 -4.443762 -0.406335 0.458475 14 1 0 -3.411756 -1.373014 -0.677500 15 1 0 -3.321030 -1.675081 1.105484 16 6 0 1.432327 -0.368069 0.729828 17 8 0 1.007146 -1.249727 1.441332 18 8 0 2.120235 -0.632459 -0.432281 19 6 0 2.224310 -2.031188 -0.817226 20 1 0 2.443163 -1.959829 -1.888394 21 1 0 3.042336 -2.486160 -0.253373 22 1 0 1.280402 -2.556163 -0.632282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2977922 0.6939786 0.5820182 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.6253862227 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998978 0.022589 0.000546 -0.039157 Ang= 5.18 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) = -0.149841184334 A.U. after 17 cycles NFock= 16 Conv=0.21D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002670541 0.001588212 0.001791169 2 1 0.000476944 -0.000362764 0.000011660 3 6 -0.001979234 -0.000447222 -0.000874550 4 1 -0.000589408 0.000083537 -0.000102516 5 6 -0.000626744 -0.002094966 -0.001898787 6 6 0.001227225 -0.001500566 0.001326169 7 1 -0.001213187 0.000231781 0.000350974 8 1 0.000205494 0.000285289 -0.000508758 9 6 0.001740748 0.000820076 -0.000350663 10 8 0.000016005 -0.000552430 0.000432932 11 8 0.000817100 -0.001446083 -0.000032390 12 6 -0.000622820 0.000905818 0.000606885 13 1 -0.000875202 -0.000521480 -0.000228717 14 1 0.000501236 0.000632669 0.000293005 15 1 0.000178903 -0.000054036 -0.000270667 16 6 -0.001892320 0.002523418 -0.000254541 17 8 0.000094016 0.000725203 0.000429036 18 8 -0.000590631 -0.000540941 0.000374370 19 6 0.000173323 0.000281127 -0.001107018 20 1 0.000245534 -0.000708161 -0.000188324 21 1 0.000186188 0.000065848 0.000103926 22 1 -0.000143712 0.000085673 0.000096804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002670541 RMS 0.000941688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010202298 RMS 0.001881274 Search for a saddle point. Step number 14 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06257 0.00000 0.00063 0.00347 0.01564 Eigenvalues --- 0.01689 0.02048 0.02697 0.02844 0.03635 Eigenvalues --- 0.04001 0.04873 0.05457 0.06013 0.06022 Eigenvalues --- 0.06052 0.06065 0.06232 0.07202 0.09083 Eigenvalues --- 0.09284 0.11006 0.11300 0.11384 0.11437 Eigenvalues --- 0.13254 0.13736 0.14138 0.14247 0.14373 Eigenvalues --- 0.14654 0.14944 0.15004 0.17624 0.18228 Eigenvalues --- 0.21526 0.21928 0.24343 0.25883 0.25908 Eigenvalues --- 0.25991 0.26227 0.26273 0.26626 0.27132 Eigenvalues --- 0.27692 0.27718 0.30809 0.36207 0.36391 Eigenvalues --- 0.38635 0.39373 0.40937 0.47864 0.50631 Eigenvalues --- 0.51364 0.70494 0.90972 0.91045 1.00363 Eigenvectors required to have negative eigenvalues: D15 D16 D11 D6 D13 1 0.34165 0.30091 0.26612 0.25799 0.23284 D9 A3 A5 D29 D30 1 0.22488 -0.21650 -0.21009 0.20873 0.20377 RFO step: Lambda0=3.209941070D-04 Lambda=-9.38439688D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09298515 RMS(Int)= 0.00230571 Iteration 2 RMS(Cart)= 0.00280506 RMS(Int)= 0.00007473 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00007467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03326 0.00013 0.00000 -0.00086 -0.00086 2.03240 R2 2.61311 -0.00061 0.00000 0.01266 0.01266 2.62577 R3 2.69661 -0.00159 0.00000 -0.00634 -0.00634 2.69027 R4 2.03544 0.00025 0.00000 0.00058 0.00058 2.03602 R5 2.69109 -0.00049 0.00000 -0.00389 -0.00389 2.68721 R6 2.07009 -0.00002 0.00000 0.00228 0.00228 2.07237 R7 2.80737 -0.00222 0.00000 -0.00528 -0.00528 2.80210 R8 2.07238 -0.00037 0.00000 0.00014 0.00014 2.07251 R9 2.81034 -0.00125 0.00000 -0.00518 -0.00518 2.80516 R10 2.28440 -0.00008 0.00000 0.00011 0.00011 2.28451 R11 2.60033 0.00029 0.00000 0.00259 0.00259 2.60291 R12 2.74629 -0.00006 0.00000 -0.00056 -0.00056 2.74573 R13 2.06773 0.00039 0.00000 0.00022 0.00022 2.06796 R14 2.07395 -0.00054 0.00000 -0.00103 -0.00103 2.07292 R15 2.07003 -0.00013 0.00000 -0.00062 -0.00062 2.06940 R16 2.28675 -0.00028 0.00000 0.00104 0.00104 2.28779 R17 2.60043 0.00076 0.00000 0.00016 0.00016 2.60059 R18 2.74853 0.00054 0.00000 0.00026 0.00026 2.74880 R19 2.07043 0.00019 0.00000 -0.00026 -0.00026 2.07017 R20 2.06499 0.00016 0.00000 0.00133 0.00133 2.06632 R21 2.07075 0.00011 0.00000 0.00019 0.00019 2.07094 A1 2.26054 0.00566 0.00000 0.00448 0.00447 2.26501 A2 2.19878 0.00449 0.00000 0.00138 0.00137 2.20015 A3 1.81611 -0.01020 0.00000 -0.00498 -0.00499 1.81112 A4 2.26608 0.00419 0.00000 0.00129 0.00128 2.26736 A5 1.80083 -0.00751 0.00000 -0.00063 -0.00064 1.80019 A6 2.21098 0.00311 0.00000 -0.00133 -0.00134 2.20964 A7 2.09016 0.00005 0.00000 0.00043 0.00004 2.09021 A8 2.16453 0.00019 0.00000 0.01859 0.01822 2.18275 A9 1.95613 0.00042 0.00000 -0.00156 -0.00195 1.95419 A10 2.13921 -0.00066 0.00000 -0.00577 -0.00579 2.13342 A11 2.08934 0.00045 0.00000 0.00550 0.00549 2.09483 A12 1.98835 0.00047 0.00000 0.00306 0.00306 1.99140 A13 2.26158 0.00034 0.00000 0.00530 0.00528 2.26685 A14 1.88345 0.00010 0.00000 -0.00060 -0.00062 1.88282 A15 2.13808 -0.00044 0.00000 -0.00455 -0.00457 2.13351 A16 2.05514 -0.00023 0.00000 -0.00240 -0.00240 2.05274 A17 1.81383 0.00183 0.00000 0.00710 0.00709 1.82092 A18 1.95690 -0.00147 0.00000 -0.00990 -0.00990 1.94700 A19 1.84234 -0.00005 0.00000 0.00562 0.00561 1.84795 A20 1.94961 -0.00027 0.00000 -0.00174 -0.00174 1.94787 A21 1.95192 -0.00002 0.00000 0.00137 0.00134 1.95326 A22 1.94287 0.00006 0.00000 -0.00172 -0.00172 1.94115 A23 2.23920 -0.00134 0.00000 -0.01352 -0.01354 2.22566 A24 1.91087 0.00089 0.00000 0.01272 0.01270 1.92357 A25 2.13200 0.00044 0.00000 0.00030 0.00028 2.13228 A26 2.03091 0.00140 0.00000 0.00394 0.00394 2.03485 A27 1.78280 0.00125 0.00000 0.00681 0.00681 1.78961 A28 1.89379 -0.00043 0.00000 0.00185 0.00185 1.89563 A29 1.93309 -0.00033 0.00000 -0.00696 -0.00696 1.92613 A30 1.96282 -0.00038 0.00000 -0.00322 -0.00323 1.95959 A31 1.94795 -0.00009 0.00000 0.00057 0.00058 1.94853 A32 1.93722 0.00005 0.00000 0.00112 0.00112 1.93834 D1 0.59484 0.00011 0.00000 0.01042 0.01042 0.60526 D2 -2.65332 -0.00196 0.00000 0.00358 0.00357 -2.64975 D3 -2.67620 -0.00026 0.00000 0.01769 0.01769 -2.65851 D4 0.35882 -0.00234 0.00000 0.01085 0.01085 0.36967 D5 0.64285 0.00006 0.00000 -0.00031 -0.00029 0.64257 D6 -2.06707 -0.00192 0.00000 -0.04941 -0.04944 -2.11651 D7 -2.37537 0.00024 0.00000 -0.00757 -0.00754 -2.38290 D8 1.19789 -0.00174 0.00000 -0.05666 -0.05669 1.14120 D9 1.04404 0.00131 0.00000 -0.00809 -0.00809 1.03595 D10 -2.50407 0.00220 0.00000 0.00084 0.00083 -2.50324 D11 -2.19957 -0.00055 0.00000 -0.01443 -0.01441 -2.21399 D12 0.53550 0.00033 0.00000 -0.00549 -0.00550 0.53000 D13 -2.76862 0.00067 0.00000 -0.04211 -0.04206 -2.81069 D14 0.42353 0.00076 0.00000 -0.03094 -0.03093 0.39260 D15 0.77573 -0.00110 0.00000 -0.08789 -0.08790 0.68783 D16 -2.31530 -0.00101 0.00000 -0.07672 -0.07677 -2.39207 D17 0.32638 -0.00015 0.00000 -0.03388 -0.03388 0.29251 D18 -2.80117 -0.00064 0.00000 -0.04585 -0.04588 -2.84705 D19 3.09482 0.00041 0.00000 -0.02772 -0.02770 3.06712 D20 -0.03274 -0.00008 0.00000 -0.03970 -0.03970 -0.07244 D21 -3.05793 -0.00042 0.00000 -0.02971 -0.02973 -3.08766 D22 0.09649 -0.00088 0.00000 -0.04074 -0.04072 0.05577 D23 -2.26740 0.00011 0.00000 -0.05423 -0.05420 -2.32159 D24 -0.15900 0.00013 0.00000 -0.05717 -0.05717 -0.21618 D25 1.95928 -0.00067 0.00000 -0.06133 -0.06136 1.89793 D26 -3.10999 -0.00023 0.00000 -0.01848 -0.01852 -3.12851 D27 0.07847 -0.00009 0.00000 -0.00762 -0.00758 0.07089 D28 2.78084 0.00027 0.00000 0.08467 0.08466 2.86550 D29 -1.42614 0.00028 0.00000 0.08521 0.08522 -1.34092 D30 0.70432 -0.00015 0.00000 0.08342 0.08343 0.78775 Item Value Threshold Converged? Maximum Force 0.010202 0.000450 NO RMS Force 0.001881 0.000300 NO Maximum Displacement 0.290930 0.001800 NO RMS Displacement 0.092734 0.001200 NO Predicted change in Energy=-3.356107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051216 0.210520 -0.020586 2 1 0 -1.238193 0.903439 -0.145329 3 6 0 -3.264073 0.132547 -0.694088 4 1 0 -3.497766 0.345611 -1.724049 5 6 0 -2.178013 -0.754300 1.018530 6 6 0 -4.131232 -0.453896 0.268320 7 1 0 -1.839626 -0.509799 2.032610 8 1 0 -4.326427 0.013001 1.241313 9 6 0 -5.175310 -1.417348 -0.162011 10 8 0 -5.283295 -2.032231 -1.197251 11 8 0 -6.091959 -1.531838 0.859697 12 6 0 -7.177416 -2.482203 0.687275 13 1 0 -8.073447 -1.925860 0.979060 14 1 0 -7.241753 -2.836911 -0.348740 15 1 0 -6.965952 -3.306801 1.376131 16 6 0 -2.299489 -2.217626 0.812048 17 8 0 -2.717002 -3.040694 1.595574 18 8 0 -1.785436 -2.568923 -0.415223 19 6 0 -1.849986 -3.978408 -0.768844 20 1 0 -1.669378 -3.961039 -1.849198 21 1 0 -1.064329 -4.510790 -0.225753 22 1 0 -2.838922 -4.386287 -0.530880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075501 0.000000 3 C 1.389499 2.235979 0.000000 4 H 2.238871 2.812330 1.077418 0.000000 5 C 1.423629 2.232919 2.213388 3.236247 0.000000 6 C 2.202585 3.222288 1.422008 2.238309 2.113793 7 H 2.186149 2.665030 3.142696 4.194478 1.096651 8 H 2.609212 3.500406 2.211032 3.096883 2.292175 9 C 3.525609 4.570254 2.517560 2.891737 3.288936 10 O 4.106192 5.107597 3.002781 3.019894 4.023130 11 O 4.487574 5.522653 3.630614 4.114656 3.993591 12 C 5.833503 6.886956 4.905031 5.229803 5.299944 13 H 6.467664 7.482638 5.492407 5.779553 6.010844 14 H 6.027951 7.076321 4.975830 5.102682 5.643418 15 H 6.202984 7.269676 5.460662 5.914351 5.437601 16 C 2.578918 3.432779 2.953334 3.799716 1.482807 17 O 3.691292 4.557829 3.951113 4.805887 2.418902 18 O 2.819872 3.525566 3.092260 3.624859 2.345767 19 C 4.259988 4.959384 4.348008 4.724905 3.700970 20 H 4.570725 5.172257 4.542552 4.680373 4.331946 21 H 4.827713 5.417618 5.159341 5.634815 4.110931 22 H 4.691644 5.540053 4.541724 4.924285 4.003599 6 7 8 9 10 6 C 0.000000 7 H 2.892629 0.000000 8 H 1.096726 2.661512 0.000000 9 C 1.484427 4.094728 2.176194 0.000000 10 O 2.442599 4.960712 3.323427 1.208910 0.000000 11 O 2.314333 4.527982 2.376818 1.377403 2.266134 12 C 3.683584 5.847418 3.828987 2.421493 2.709540 13 H 4.267656 6.478867 4.227069 3.155919 3.540140 14 H 3.966720 6.345806 4.376002 2.514003 2.281017 15 H 4.171565 5.876513 4.243390 3.023626 3.328387 16 C 2.600320 2.148935 3.044412 3.139997 3.602048 17 O 3.233137 2.714078 3.469985 3.430399 3.924631 18 O 3.231614 3.199190 3.983349 3.589078 3.624172 19 C 4.324578 4.458643 5.109288 4.240878 3.969729 20 H 4.779609 5.196969 5.692465 4.648497 4.147980 21 H 5.109638 4.659316 5.766997 5.145252 4.988662 22 H 4.215743 4.753655 4.970621 3.795968 3.458409 11 12 13 14 15 11 O 0.000000 12 C 1.452976 0.000000 13 H 2.023807 1.094316 0.000000 14 H 2.117914 1.096944 1.812397 0.000000 15 H 2.044765 1.095080 1.814169 1.808879 0.000000 16 C 3.854271 4.886689 5.783736 5.114383 4.824973 17 O 3.769416 4.586088 5.505855 4.929022 4.262927 18 O 4.609458 5.504222 6.472760 5.463298 5.530927 19 C 5.160637 5.721924 6.782298 5.527264 5.587940 20 H 5.726985 6.241725 7.290617 5.879320 6.235742 21 H 5.943856 6.505276 7.567111 6.401372 6.232558 22 H 4.545749 4.892031 5.977781 4.671045 4.672725 16 17 18 19 20 16 C 0.000000 17 O 1.210648 0.000000 18 O 1.376173 2.265764 0.000000 19 C 2.408655 2.687284 1.454600 0.000000 20 H 3.243264 3.716317 2.001935 1.095485 0.000000 21 H 2.803793 2.865266 2.080083 1.093452 1.817659 22 H 2.607208 2.519384 2.103811 1.095895 1.812907 21 22 21 H 0.000000 22 H 1.804933 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.602202 2.038497 -0.094475 2 1 0 2.395727 2.759759 -0.176948 3 6 0 0.429895 1.918488 -0.830684 4 1 0 0.243259 2.124191 -1.871684 5 6 0 1.455085 1.068792 0.937391 6 6 0 -0.465407 1.300909 0.085361 7 1 0 1.730914 1.324075 1.967630 8 1 0 -0.727771 1.759685 1.046349 9 6 0 -1.450836 0.301682 -0.398373 10 8 0 -1.482560 -0.315611 -1.437318 11 8 0 -2.415278 0.153961 0.573877 12 6 0 -3.456010 -0.833898 0.345512 13 1 0 -4.385180 -0.309763 0.589343 14 1 0 -3.453303 -1.189640 -0.692142 15 1 0 -3.252089 -1.651205 1.045245 16 6 0 1.396270 -0.397704 0.726094 17 8 0 0.967448 -1.235739 1.487328 18 8 0 1.986135 -0.729466 -0.472174 19 6 0 1.989963 -2.140004 -0.827464 20 1 0 2.226341 -2.115225 -1.896856 21 1 0 2.764286 -2.644899 -0.243391 22 1 0 1.004885 -2.582714 -0.641416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2715625 0.7210910 0.6006423 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.2994759437 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 0.002802 -0.005016 0.021259 Ang= 2.52 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) = -0.150178214374 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000785090 -0.000817559 0.000579444 2 1 0.000015594 -0.000042411 -0.000048976 3 6 0.000199036 -0.000671603 0.000492481 4 1 -0.000119662 0.000024468 0.000046618 5 6 0.001263779 0.000659087 -0.000248085 6 6 -0.000412458 0.000914952 -0.000691634 7 1 -0.000159732 0.000005428 -0.000098404 8 1 0.000130632 -0.000320069 0.000003101 9 6 0.000009393 0.000030969 0.000190837 10 8 0.000122592 -0.000042679 -0.000230957 11 8 -0.000030953 0.000051446 -0.000106999 12 6 -0.000015253 0.000031001 0.000128368 13 1 0.000018143 -0.000003069 0.000048190 14 1 -0.000102609 -0.000063636 -0.000076007 15 1 0.000056118 -0.000029445 -0.000029042 16 6 -0.000046682 -0.000044180 0.000107587 17 8 -0.000024958 -0.000067212 -0.000063747 18 8 0.000070983 0.000267338 -0.000291025 19 6 -0.000226113 -0.000027349 0.000240697 20 1 0.000067960 0.000165182 0.000061984 21 1 -0.000070640 -0.000022866 0.000025951 22 1 0.000039920 0.000002207 -0.000040381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263779 RMS 0.000316660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001181273 RMS 0.000302687 Search for a saddle point. Step number 15 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06537 -0.00064 0.00054 0.00349 0.01560 Eigenvalues --- 0.01749 0.02059 0.02705 0.02849 0.03653 Eigenvalues --- 0.03968 0.04869 0.05476 0.06013 0.06023 Eigenvalues --- 0.06052 0.06066 0.06291 0.07194 0.09090 Eigenvalues --- 0.09281 0.11036 0.11305 0.11388 0.11438 Eigenvalues --- 0.13261 0.13772 0.14145 0.14245 0.14383 Eigenvalues --- 0.14655 0.14951 0.15007 0.17626 0.18234 Eigenvalues --- 0.21526 0.21935 0.24342 0.25883 0.25909 Eigenvalues --- 0.25998 0.26228 0.26274 0.26627 0.27133 Eigenvalues --- 0.27692 0.27718 0.30808 0.36209 0.36392 Eigenvalues --- 0.38632 0.39386 0.40936 0.47985 0.50634 Eigenvalues --- 0.51364 0.70493 0.90972 0.91045 1.00377 Eigenvectors required to have negative eigenvalues: D15 D16 D11 D6 D13 1 -0.35368 -0.31384 -0.26472 -0.26282 -0.23644 D9 A3 A5 D8 D14 1 -0.22424 0.21915 0.21141 -0.20138 -0.19660 RFO step: Lambda0=1.995493477D-05 Lambda=-7.84181479D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15548105 RMS(Int)= 0.03303254 Iteration 2 RMS(Cart)= 0.06291032 RMS(Int)= 0.00433999 Iteration 3 RMS(Cart)= 0.00456997 RMS(Int)= 0.00003775 Iteration 4 RMS(Cart)= 0.00001875 RMS(Int)= 0.00003571 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03240 -0.00001 0.00000 0.00126 0.00126 2.03367 R2 2.62577 0.00024 0.00000 -0.01067 -0.01067 2.61510 R3 2.69027 -0.00094 0.00000 0.00150 0.00150 2.69177 R4 2.03602 -0.00001 0.00000 0.00063 0.00063 2.03666 R5 2.68721 -0.00062 0.00000 0.00298 0.00298 2.69018 R6 2.07237 -0.00014 0.00000 -0.00542 -0.00542 2.06695 R7 2.80210 -0.00026 0.00000 0.00080 0.00080 2.80290 R8 2.07251 -0.00016 0.00000 -0.00386 -0.00386 2.06865 R9 2.80516 0.00000 0.00000 0.00238 0.00238 2.80754 R10 2.28451 0.00021 0.00000 0.00110 0.00110 2.28561 R11 2.60291 0.00002 0.00000 -0.00243 -0.00243 2.60048 R12 2.74573 0.00007 0.00000 -0.00048 -0.00048 2.74524 R13 2.06796 0.00000 0.00000 0.00095 0.00095 2.06891 R14 2.07292 0.00010 0.00000 -0.00103 -0.00103 2.07189 R15 2.06940 0.00001 0.00000 0.00007 0.00007 2.06947 R16 2.28779 0.00001 0.00000 -0.00079 -0.00079 2.28700 R17 2.60059 -0.00014 0.00000 0.00289 0.00289 2.60348 R18 2.74880 -0.00018 0.00000 -0.00096 -0.00096 2.74783 R19 2.07017 -0.00005 0.00000 -0.00014 -0.00014 2.07003 R20 2.06632 -0.00003 0.00000 0.00073 0.00073 2.06705 R21 2.07094 -0.00005 0.00000 -0.00149 -0.00149 2.06945 A1 2.26501 -0.00058 0.00000 -0.00278 -0.00280 2.26221 A2 2.20015 -0.00058 0.00000 -0.00009 -0.00012 2.20003 A3 1.81112 0.00118 0.00000 0.00434 0.00431 1.81543 A4 2.26736 -0.00045 0.00000 0.00739 0.00735 2.27471 A5 1.80019 0.00117 0.00000 0.00163 0.00159 1.80178 A6 2.20964 -0.00070 0.00000 -0.00725 -0.00730 2.20234 A7 2.09021 0.00022 0.00000 0.01033 0.01034 2.10054 A8 2.18275 -0.00047 0.00000 -0.02151 -0.02151 2.16125 A9 1.95419 0.00029 0.00000 0.01330 0.01331 1.96750 A10 2.13342 0.00032 0.00000 0.01276 0.01272 2.14613 A11 2.09483 -0.00031 0.00000 -0.00858 -0.00864 2.08620 A12 1.99140 0.00004 0.00000 0.00251 0.00245 1.99386 A13 2.26685 -0.00017 0.00000 -0.00376 -0.00376 2.26309 A14 1.88282 -0.00004 0.00000 0.00130 0.00130 1.88413 A15 2.13351 0.00021 0.00000 0.00246 0.00246 2.13597 A16 2.05274 0.00040 0.00000 -0.00124 -0.00124 2.05150 A17 1.82092 -0.00004 0.00000 -0.02126 -0.02126 1.79965 A18 1.94700 0.00017 0.00000 -0.00530 -0.00535 1.94166 A19 1.84795 -0.00007 0.00000 0.02431 0.02434 1.87229 A20 1.94787 -0.00002 0.00000 0.00645 0.00637 1.95424 A21 1.95326 0.00001 0.00000 -0.00120 -0.00111 1.95215 A22 1.94115 -0.00004 0.00000 -0.00324 -0.00326 1.93789 A23 2.22566 0.00027 0.00000 0.00843 0.00842 2.23408 A24 1.92357 -0.00033 0.00000 -0.00672 -0.00674 1.91682 A25 2.13228 0.00007 0.00000 -0.00108 -0.00110 2.13118 A26 2.03485 -0.00049 0.00000 -0.00661 -0.00661 2.02825 A27 1.78961 -0.00029 0.00000 -0.00695 -0.00698 1.78263 A28 1.89563 0.00007 0.00000 0.01763 0.01764 1.91328 A29 1.92613 0.00007 0.00000 -0.01439 -0.01440 1.91173 A30 1.95959 0.00006 0.00000 -0.00005 -0.00004 1.95955 A31 1.94853 0.00008 0.00000 0.00285 0.00279 1.95132 A32 1.93834 -0.00002 0.00000 0.00046 0.00049 1.93883 D1 0.60526 -0.00018 0.00000 -0.04528 -0.04532 0.55994 D2 -2.64975 -0.00008 0.00000 -0.02924 -0.02919 -2.67894 D3 -2.65851 -0.00001 0.00000 -0.03222 -0.03227 -2.69078 D4 0.36967 0.00009 0.00000 -0.01618 -0.01614 0.35352 D5 0.64257 0.00005 0.00000 0.04145 0.04146 0.68403 D6 -2.11651 -0.00015 0.00000 0.03131 0.03132 -2.08519 D7 -2.38290 -0.00010 0.00000 0.02931 0.02930 -2.35360 D8 1.14120 -0.00031 0.00000 0.01917 0.01916 1.16036 D9 1.03595 -0.00022 0.00000 -0.00608 -0.00607 1.02989 D10 -2.50324 -0.00004 0.00000 0.01442 0.01450 -2.48875 D11 -2.21399 -0.00010 0.00000 0.01049 0.01041 -2.20358 D12 0.53000 0.00007 0.00000 0.03099 0.03097 0.56097 D13 -2.81069 0.00018 0.00000 -0.03447 -0.03446 -2.84515 D14 0.39260 -0.00001 0.00000 -0.04589 -0.04591 0.34669 D15 0.68783 -0.00001 0.00000 -0.04406 -0.04405 0.64378 D16 -2.39207 -0.00020 0.00000 -0.05549 -0.05550 -2.44757 D17 0.29251 -0.00012 0.00000 -0.10553 -0.10551 0.18700 D18 -2.84705 -0.00021 0.00000 -0.10682 -0.10679 -2.95385 D19 3.06712 0.00012 0.00000 -0.08410 -0.08413 2.98299 D20 -0.07244 0.00003 0.00000 -0.08539 -0.08542 -0.15786 D21 -3.08766 0.00007 0.00000 0.02225 0.02225 -3.06541 D22 0.05577 -0.00001 0.00000 0.02109 0.02109 0.07686 D23 -2.32159 -0.00012 0.00000 -0.33543 -0.33557 -2.65717 D24 -0.21618 -0.00008 0.00000 -0.34349 -0.34344 -0.55961 D25 1.89793 -0.00008 0.00000 -0.33506 -0.33498 1.56295 D26 -3.12851 0.00030 0.00000 0.08130 0.08127 -3.04723 D27 0.07089 0.00011 0.00000 0.07018 0.07021 0.14110 D28 2.86550 0.00011 0.00000 0.22587 0.22593 3.09143 D29 -1.34092 0.00006 0.00000 0.23006 0.23008 -1.11084 D30 0.78775 0.00014 0.00000 0.23300 0.23291 1.02066 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.668590 0.001800 NO RMS Displacement 0.201810 0.001200 NO Predicted change in Energy=-4.386007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024224 0.199386 -0.043642 2 1 0 -1.188666 0.861073 -0.192495 3 6 0 -3.221273 0.120686 -0.733514 4 1 0 -3.443363 0.316827 -1.769736 5 6 0 -2.188227 -0.713812 1.037169 6 6 0 -4.117580 -0.422427 0.229945 7 1 0 -1.889417 -0.430341 2.050441 8 1 0 -4.327339 0.062893 1.188486 9 6 0 -5.154589 -1.395088 -0.201100 10 8 0 -5.283041 -1.968993 -1.257985 11 8 0 -6.028283 -1.575773 0.846616 12 6 0 -7.077638 -2.566962 0.682922 13 1 0 -7.876457 -2.192345 1.331131 14 1 0 -7.397663 -2.637746 -0.363337 15 1 0 -6.679662 -3.523503 1.037782 16 6 0 -2.313334 -2.181827 0.866129 17 8 0 -2.727679 -2.992309 1.663681 18 8 0 -1.815388 -2.553095 -0.363614 19 6 0 -1.980337 -3.951141 -0.727809 20 1 0 -1.563175 -3.976130 -1.740370 21 1 0 -1.418131 -4.580765 -0.032121 22 1 0 -3.044755 -4.208445 -0.719976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076170 0.000000 3 C 1.383852 2.229880 0.000000 4 H 2.237667 2.804915 1.077753 0.000000 5 C 1.424423 2.234157 2.213344 3.242885 0.000000 6 C 2.200827 3.225579 1.423584 2.236021 2.111615 7 H 2.190870 2.681336 3.134944 4.191272 1.093784 8 H 2.615551 3.520719 2.218289 3.097899 2.280782 9 C 3.516579 4.562771 2.513712 2.884366 3.285841 10 O 4.098340 5.090033 2.982065 2.978469 4.052294 11 O 4.469479 5.517233 3.640617 4.136309 3.940219 12 C 5.806683 6.870063 4.909307 5.247831 5.240801 13 H 6.469854 7.508085 5.593176 5.963527 5.884593 14 H 6.084848 7.128994 5.018786 5.132636 5.727230 15 H 6.058258 7.133661 5.327106 5.753601 5.297863 16 C 2.565433 3.412448 2.946995 3.803686 1.483231 17 O 3.687373 4.545603 3.959914 4.821923 2.423856 18 O 2.778875 3.475428 3.043426 3.586633 2.341829 19 C 4.206767 4.906191 4.256728 4.630509 3.693056 20 H 4.530606 5.092612 4.532874 4.686731 4.329911 21 H 4.818436 5.449034 5.083986 5.577390 4.085309 22 H 4.574701 5.424326 4.332749 4.662507 4.004205 6 7 8 9 10 6 C 0.000000 7 H 2.877321 0.000000 8 H 1.094685 2.632434 0.000000 9 C 1.485684 4.081853 2.177384 0.000000 10 O 2.442151 4.982952 3.320715 1.209493 0.000000 11 O 2.315444 4.459980 2.386486 1.376117 2.267014 12 C 3.683227 5.775196 3.838734 2.419277 2.710216 13 H 4.298183 6.282254 4.207456 3.223650 3.671406 14 H 4.002320 6.406226 4.373614 2.569416 2.391496 15 H 4.102870 5.791336 4.291663 2.896692 3.104449 16 C 2.599139 2.156387 3.032969 3.135390 3.657365 17 O 3.254492 2.723224 3.481233 3.452306 4.014123 18 O 3.192514 3.215466 3.944908 3.538030 3.628456 19 C 4.235201 4.485864 5.029222 4.109344 3.888168 20 H 4.799576 5.200894 5.703727 4.682882 4.254256 21 H 4.964622 4.667461 5.613994 4.913065 4.823030 22 H 4.048115 4.825359 4.850936 3.554660 3.211623 11 12 13 14 15 11 O 0.000000 12 C 1.452720 0.000000 13 H 2.007651 1.094818 0.000000 14 H 2.113521 1.096396 1.816274 0.000000 15 H 2.062641 1.095117 1.813933 1.806440 0.000000 16 C 3.764111 4.783355 5.582533 5.250700 4.571037 17 O 3.683498 4.479391 5.221154 5.103260 4.036345 18 O 4.490913 5.365324 6.303877 5.582917 5.154296 19 C 4.950460 5.467045 6.488207 5.586167 5.038238 20 H 5.691344 6.186065 7.243862 6.142372 5.839644 21 H 5.572760 6.049521 7.019472 6.296016 5.472312 22 H 4.276285 4.574575 5.622904 4.641346 4.095291 16 17 18 19 20 16 C 0.000000 17 O 1.210228 0.000000 18 O 1.377700 2.266078 0.000000 19 C 2.404578 2.682742 1.454091 0.000000 20 H 3.252091 3.729817 1.996020 1.095412 0.000000 21 H 2.713511 2.667181 2.092641 1.093838 1.817892 22 H 2.675423 2.694688 2.092492 1.095104 1.813906 21 22 21 H 0.000000 22 H 1.804902 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.720107 1.942263 -0.069377 2 1 0 2.568966 2.597078 -0.163171 3 6 0 0.546672 1.908305 -0.802141 4 1 0 0.363122 2.148431 -1.836645 5 6 0 1.506827 0.989574 0.967867 6 6 0 -0.389474 1.340668 0.107811 7 1 0 1.774165 1.228424 2.001232 8 1 0 -0.625802 1.790753 1.077299 9 6 0 -1.423715 0.400989 -0.396774 10 8 0 -1.523137 -0.128795 -1.479510 11 8 0 -2.335392 0.191802 0.612573 12 6 0 -3.391452 -0.776767 0.373811 13 1 0 -4.207176 -0.416455 1.008945 14 1 0 -3.676045 -0.801508 -0.684716 15 1 0 -3.018629 -1.752269 0.703478 16 6 0 1.368345 -0.468564 0.734131 17 8 0 0.916035 -1.303796 1.484101 18 8 0 1.903538 -0.798181 -0.491830 19 6 0 1.732837 -2.178203 -0.917013 20 1 0 2.184367 -2.169251 -1.914995 21 1 0 2.262316 -2.842929 -0.228338 22 1 0 0.665482 -2.420094 -0.955662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553863 0.7424744 0.6203732 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 428.8238744050 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999561 -0.016329 -0.006461 0.023852 Ang= -3.39 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) = -0.150223514624 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002888304 0.002507879 -0.000333858 2 1 0.000036280 0.000052020 0.000346195 3 6 -0.002026187 0.000981247 -0.000962784 4 1 0.000259956 -0.000222791 -0.000138724 5 6 -0.001796389 -0.002537805 -0.000270355 6 6 0.000385820 -0.002076735 0.000818492 7 1 0.000506829 0.000096169 0.000391271 8 1 -0.000532355 0.001029284 -0.000107251 9 6 0.000778241 -0.000106923 -0.000476322 10 8 -0.000276551 0.000044810 0.000849467 11 8 -0.000307384 0.000200200 0.000142720 12 6 0.000148718 -0.000197739 -0.000294414 13 1 -0.000083078 -0.000062831 -0.000018543 14 1 0.000262997 0.000303570 0.000231616 15 1 -0.000083282 -0.000000375 -0.000012424 16 6 -0.000094477 0.000623524 -0.000072466 17 8 0.000043881 0.000312843 0.000102913 18 8 -0.000811426 -0.000483910 0.000117596 19 6 0.000769772 -0.000107775 -0.000170641 20 1 0.000006581 -0.000292670 -0.000064432 21 1 -0.000065175 -0.000035535 0.000088608 22 1 -0.000011077 -0.000026456 -0.000166665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002888304 RMS 0.000797814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002895160 RMS 0.000700072 Search for a saddle point. Step number 16 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06276 0.00001 0.00023 0.00244 0.01566 Eigenvalues --- 0.01749 0.02102 0.02721 0.02869 0.03590 Eigenvalues --- 0.03978 0.04877 0.05512 0.06014 0.06025 Eigenvalues --- 0.06052 0.06066 0.06265 0.07243 0.09062 Eigenvalues --- 0.09274 0.11046 0.11316 0.11391 0.11441 Eigenvalues --- 0.13252 0.13734 0.14129 0.14247 0.14382 Eigenvalues --- 0.14661 0.14951 0.15009 0.17622 0.18238 Eigenvalues --- 0.21524 0.21921 0.24343 0.25884 0.25909 Eigenvalues --- 0.25991 0.26227 0.26273 0.26627 0.27129 Eigenvalues --- 0.27692 0.27718 0.30807 0.36209 0.36392 Eigenvalues --- 0.38673 0.39378 0.40964 0.47877 0.50634 Eigenvalues --- 0.51342 0.70488 0.90974 0.91045 1.00327 Eigenvectors required to have negative eigenvalues: D15 D16 D11 D6 D13 1 0.34818 0.31453 0.27370 0.26245 0.23111 D9 A3 A5 D8 D14 1 0.23082 -0.21892 -0.21198 0.19821 0.19746 RFO step: Lambda0=1.045938552D-04 Lambda=-3.67766171D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05265161 RMS(Int)= 0.00120012 Iteration 2 RMS(Cart)= 0.00181638 RMS(Int)= 0.00002110 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00002096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03367 0.00001 0.00000 -0.00113 -0.00113 2.03254 R2 2.61510 0.00126 0.00000 0.01206 0.01206 2.62716 R3 2.69177 0.00171 0.00000 -0.00316 -0.00316 2.68860 R4 2.03666 0.00004 0.00000 -0.00002 -0.00002 2.03663 R5 2.69018 0.00091 0.00000 -0.00311 -0.00311 2.68707 R6 2.06695 0.00053 0.00000 0.00517 0.00517 2.07212 R7 2.80290 0.00004 0.00000 -0.00360 -0.00360 2.79930 R8 2.06865 0.00046 0.00000 0.00330 0.00330 2.07196 R9 2.80754 -0.00055 0.00000 -0.00550 -0.00550 2.80203 R10 2.28561 -0.00073 0.00000 -0.00112 -0.00112 2.28449 R11 2.60048 0.00004 0.00000 0.00432 0.00432 2.60480 R12 2.74524 -0.00020 0.00000 -0.00018 -0.00018 2.74506 R13 2.06891 0.00003 0.00000 0.00016 0.00016 2.06907 R14 2.07189 -0.00032 0.00000 -0.00086 -0.00086 2.07103 R15 2.06947 -0.00003 0.00000 -0.00063 -0.00063 2.06884 R16 2.28700 -0.00016 0.00000 0.00121 0.00121 2.28821 R17 2.60348 0.00039 0.00000 -0.00067 -0.00067 2.60281 R18 2.74783 0.00044 0.00000 0.00048 0.00048 2.74832 R19 2.07003 0.00007 0.00000 0.00006 0.00006 2.07009 R20 2.06705 0.00004 0.00000 0.00024 0.00024 2.06729 R21 2.06945 0.00002 0.00000 -0.00049 -0.00049 2.06895 A1 2.26221 0.00170 0.00000 0.00380 0.00379 2.26600 A2 2.20003 0.00122 0.00000 -0.00052 -0.00052 2.19951 A3 1.81543 -0.00290 0.00000 -0.00295 -0.00295 1.81248 A4 2.27471 0.00058 0.00000 -0.00935 -0.00937 2.26534 A5 1.80178 -0.00176 0.00000 0.00282 0.00279 1.80457 A6 2.20234 0.00114 0.00000 0.00539 0.00536 2.20771 A7 2.10054 -0.00077 0.00000 -0.00603 -0.00608 2.09446 A8 2.16125 0.00155 0.00000 0.01947 0.01942 2.18067 A9 1.96750 -0.00075 0.00000 -0.00797 -0.00802 1.95947 A10 2.14613 -0.00094 0.00000 -0.01606 -0.01607 2.13006 A11 2.08620 0.00094 0.00000 0.01145 0.01143 2.09763 A12 1.99386 -0.00010 0.00000 0.00015 0.00012 1.99398 A13 2.26309 0.00050 0.00000 0.00713 0.00713 2.27022 A14 1.88413 0.00014 0.00000 -0.00116 -0.00116 1.88297 A15 2.13597 -0.00064 0.00000 -0.00597 -0.00597 2.13000 A16 2.05150 -0.00117 0.00000 -0.00555 -0.00555 2.04595 A17 1.79965 0.00022 0.00000 -0.00085 -0.00085 1.79881 A18 1.94166 -0.00060 0.00000 -0.00444 -0.00444 1.93722 A19 1.87229 0.00022 0.00000 0.00526 0.00526 1.87755 A20 1.95424 0.00004 0.00000 -0.00002 -0.00003 1.95421 A21 1.95215 -0.00002 0.00000 -0.00058 -0.00058 1.95157 A22 1.93789 0.00014 0.00000 0.00064 0.00064 1.93853 A23 2.23408 -0.00097 0.00000 -0.01398 -0.01401 2.22007 A24 1.91682 0.00123 0.00000 0.01514 0.01511 1.93193 A25 2.13118 -0.00029 0.00000 -0.00181 -0.00184 2.12933 A26 2.02825 0.00092 0.00000 0.00090 0.00090 2.02914 A27 1.78263 0.00045 0.00000 -0.00091 -0.00092 1.78171 A28 1.91328 -0.00006 0.00000 0.00637 0.00637 1.91965 A29 1.91173 0.00003 0.00000 -0.00480 -0.00480 1.90693 A30 1.95955 -0.00011 0.00000 0.00158 0.00157 1.96112 A31 1.95132 -0.00021 0.00000 -0.00231 -0.00232 1.94900 A32 1.93883 -0.00006 0.00000 0.00004 0.00004 1.93887 D1 0.55994 0.00053 0.00000 0.02195 0.02191 0.58185 D2 -2.67894 0.00017 0.00000 0.00975 0.00978 -2.66916 D3 -2.69078 0.00071 0.00000 0.02501 0.02497 -2.66581 D4 0.35352 0.00035 0.00000 0.01281 0.01284 0.36637 D5 0.68403 0.00008 0.00000 -0.01499 -0.01499 0.66904 D6 -2.08519 0.00014 0.00000 -0.03141 -0.03141 -2.11660 D7 -2.35360 -0.00015 0.00000 -0.01827 -0.01827 -2.37187 D8 1.16036 -0.00009 0.00000 -0.03469 -0.03469 1.12567 D9 1.02989 0.00091 0.00000 0.01177 0.01178 1.04167 D10 -2.48875 0.00057 0.00000 -0.00217 -0.00211 -2.49085 D11 -2.20358 0.00053 0.00000 -0.00084 -0.00090 -2.20448 D12 0.56097 0.00019 0.00000 -0.01478 -0.01479 0.54618 D13 -2.84515 -0.00022 0.00000 -0.07444 -0.07441 -2.91956 D14 0.34669 0.00043 0.00000 -0.05982 -0.05984 0.28685 D15 0.64378 -0.00012 0.00000 -0.08959 -0.08957 0.55421 D16 -2.44757 0.00054 0.00000 -0.07497 -0.07499 -2.52256 D17 0.18700 0.00032 0.00000 0.02846 0.02849 0.21549 D18 -2.95385 0.00047 0.00000 0.02666 0.02669 -2.92716 D19 2.98299 -0.00020 0.00000 0.01201 0.01199 2.99498 D20 -0.15786 -0.00004 0.00000 0.01022 0.01019 -0.14767 D21 -3.06541 -0.00020 0.00000 -0.00567 -0.00567 -3.07109 D22 0.07686 -0.00006 0.00000 -0.00731 -0.00731 0.06955 D23 -2.65717 0.00007 0.00000 -0.03683 -0.03683 -2.69400 D24 -0.55961 -0.00005 0.00000 -0.03955 -0.03954 -0.59916 D25 1.56295 -0.00010 0.00000 -0.03804 -0.03805 1.52491 D26 -3.04723 -0.00094 0.00000 -0.03072 -0.03076 -3.07799 D27 0.14110 -0.00030 0.00000 -0.01666 -0.01662 0.12448 D28 3.09143 0.00017 0.00000 0.09863 0.09863 -3.09312 D29 -1.11084 0.00026 0.00000 0.10281 0.10281 -1.00803 D30 1.02066 0.00016 0.00000 0.10386 0.10385 1.12451 Item Value Threshold Converged? Maximum Force 0.002895 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.177716 0.001800 NO RMS Displacement 0.052119 0.001200 NO Predicted change in Energy=-1.436362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017250 0.235220 -0.027298 2 1 0 -1.196509 0.917588 -0.160025 3 6 0 -3.213928 0.134680 -0.727728 4 1 0 -3.422244 0.323825 -1.768090 5 6 0 -2.165409 -0.698684 1.035756 6 6 0 -4.106355 -0.430250 0.224286 7 1 0 -1.862347 -0.424018 2.053136 8 1 0 -4.331470 0.065196 1.176136 9 6 0 -5.125795 -1.418130 -0.204025 10 8 0 -5.237796 -2.018308 -1.247422 11 8 0 -6.016000 -1.585388 0.834988 12 6 0 -7.056114 -2.585001 0.664538 13 1 0 -7.854113 -2.226597 1.322989 14 1 0 -7.380680 -2.639632 -0.380816 15 1 0 -6.650822 -3.544568 1.001471 16 6 0 -2.296404 -2.164345 0.865431 17 8 0 -2.633636 -2.971439 1.702737 18 8 0 -1.896449 -2.545338 -0.396298 19 6 0 -2.052876 -3.953848 -0.723035 20 1 0 -1.626578 -4.004203 -1.730872 21 1 0 -1.499851 -4.567701 -0.006022 22 1 0 -3.117596 -4.208895 -0.721233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075573 0.000000 3 C 1.390234 2.237233 0.000000 4 H 2.238799 2.809328 1.077741 0.000000 5 C 1.422748 2.231814 2.214445 3.238320 0.000000 6 C 2.206922 3.229793 1.421936 2.237454 2.120805 7 H 2.187875 2.672327 3.141994 4.194559 1.096518 8 H 2.613958 3.512817 2.208717 3.092257 2.301096 9 C 3.525316 4.571302 2.518078 2.895305 3.289156 10 O 4.115703 5.112134 3.000247 3.008805 4.048935 11 O 4.477516 5.521089 3.640374 4.141096 3.956463 12 C 5.815706 6.876264 4.908916 5.252043 5.254997 13 H 6.477098 7.510587 5.595747 5.975022 5.897320 14 H 6.095583 7.137684 5.017866 5.135740 5.742213 15 H 6.067550 7.142089 5.323461 5.749665 5.312171 16 C 2.575424 3.429233 2.943726 3.793935 1.481328 17 O 3.695350 4.545299 3.986461 4.850495 2.414438 18 O 2.807536 3.540847 3.004679 3.527317 2.352286 19 C 4.246600 4.978075 4.250191 4.611485 3.701635 20 H 4.585575 5.184259 4.544923 4.685897 4.344079 21 H 4.830756 5.495828 5.056807 5.543239 4.061718 22 H 4.630602 5.503304 4.344648 4.662003 4.039214 6 7 8 9 10 6 C 0.000000 7 H 2.894876 0.000000 8 H 1.096432 2.665526 0.000000 9 C 1.482773 4.090615 2.176248 0.000000 10 O 2.442952 4.982881 3.322056 1.208898 0.000000 11 O 2.313881 4.481685 2.382950 1.378401 2.264830 12 C 3.679382 5.794244 3.835226 2.417048 2.698706 13 H 4.298802 6.299498 4.205103 3.229414 3.673625 14 H 3.996088 6.425346 4.363241 2.570570 2.393534 15 H 4.096011 5.811482 4.294217 2.881088 3.063272 16 C 2.587291 2.151230 3.034614 3.115449 3.624536 17 O 3.288215 2.684589 3.518679 3.501337 4.048894 18 O 3.121283 3.240508 3.900868 3.425820 3.488090 19 C 4.186877 4.494789 4.995154 4.017719 3.763643 20 H 4.769180 5.214598 5.685697 4.611242 4.149506 21 H 4.895447 4.641297 5.556914 4.806919 4.691770 22 H 4.018683 4.857785 4.831289 3.476886 3.093670 11 12 13 14 15 11 O 0.000000 12 C 1.452624 0.000000 13 H 2.006977 1.094904 0.000000 14 H 2.109967 1.095943 1.815954 0.000000 15 H 2.066181 1.094785 1.813376 1.806189 0.000000 16 C 3.764506 4.782483 5.576859 5.256319 4.569953 17 O 3.756928 4.559112 5.287001 5.194777 4.118013 18 O 4.405482 5.267740 6.208970 5.485063 5.055322 19 C 4.872719 5.369496 6.389363 5.498161 4.927732 20 H 5.630394 6.101801 7.160178 6.065839 5.737595 21 H 5.476960 5.937407 6.900991 6.200167 5.347368 22 H 4.207774 4.479878 5.526567 4.555475 3.986568 16 17 18 19 20 16 C 0.000000 17 O 1.210870 0.000000 18 O 1.377345 2.265161 0.000000 19 C 2.405172 2.680817 1.454347 0.000000 20 H 3.251851 3.724304 1.995546 1.095446 0.000000 21 H 2.677694 2.598726 2.097511 1.093965 1.818983 22 H 2.715151 2.764262 2.089068 1.094843 1.812293 21 22 21 H 0.000000 22 H 1.804818 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.772140 1.929089 -0.095251 2 1 0 2.623150 2.579929 -0.190367 3 6 0 0.588983 1.897907 -0.824578 4 1 0 0.412931 2.124046 -1.863515 5 6 0 1.560923 0.973404 0.937351 6 6 0 -0.347889 1.344896 0.091038 7 1 0 1.851248 1.207166 1.968573 8 1 0 -0.574532 1.823039 1.051337 9 6 0 -1.396881 0.412614 -0.387584 10 8 0 -1.509155 -0.153528 -1.449805 11 8 0 -2.317187 0.254299 0.626301 12 6 0 -3.393322 -0.695907 0.404582 13 1 0 -4.191014 -0.322639 1.055100 14 1 0 -3.695416 -0.708242 -0.648831 15 1 0 -3.035844 -1.680455 0.723061 16 6 0 1.373696 -0.480278 0.722672 17 8 0 0.984101 -1.295217 1.529081 18 8 0 1.786917 -0.842927 -0.540187 19 6 0 1.580285 -2.234178 -0.910118 20 1 0 2.027518 -2.274663 -1.909291 21 1 0 2.090709 -2.890040 -0.198731 22 1 0 0.506214 -2.444442 -0.939127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2446675 0.7520467 0.6265104 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3532987431 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.007130 -0.007276 0.012312 Ang= 1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150281327854 A.U. after 16 cycles NFock= 15 Conv=0.18D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001341550 -0.000944013 0.000071898 2 1 -0.000315306 0.000358363 0.000213055 3 6 0.000550788 -0.000290356 0.000306155 4 1 -0.000048665 -0.000314076 -0.000046132 5 6 0.000745666 0.000977036 0.000296283 6 6 -0.000324418 0.001733108 -0.000725886 7 1 0.000621492 -0.000148649 -0.000356801 8 1 0.000375618 -0.000650539 0.000291573 9 6 -0.000655815 -0.000009244 -0.000023183 10 8 -0.000028923 -0.000134816 -0.000142487 11 8 0.000057379 0.000045797 -0.000132235 12 6 -0.000031691 0.000029773 0.000014921 13 1 -0.000038477 -0.000040511 0.000002845 14 1 0.000020663 0.000047804 0.000036237 15 1 0.000017826 -0.000000281 -0.000020147 16 6 0.000667286 -0.000420186 0.000206643 17 8 -0.000573079 -0.000134690 -0.000045770 18 8 -0.000021049 -0.000073030 0.000418760 19 6 0.000406745 0.000034735 -0.000378693 20 1 0.000106033 -0.000277988 -0.000019061 21 1 0.000020823 0.000058444 0.000096114 22 1 -0.000211345 0.000153321 -0.000064091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001733108 RMS 0.000429139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002954781 RMS 0.000558818 Search for a saddle point. Step number 17 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06424 -0.00090 0.00050 0.00319 0.01565 Eigenvalues --- 0.01744 0.01981 0.02767 0.02908 0.03677 Eigenvalues --- 0.04005 0.04881 0.05531 0.06014 0.06027 Eigenvalues --- 0.06052 0.06067 0.06286 0.07328 0.09064 Eigenvalues --- 0.09276 0.11061 0.11313 0.11393 0.11441 Eigenvalues --- 0.13261 0.13733 0.14130 0.14246 0.14385 Eigenvalues --- 0.14661 0.14951 0.15010 0.17622 0.18241 Eigenvalues --- 0.21524 0.21919 0.24348 0.25884 0.25909 Eigenvalues --- 0.26007 0.26227 0.26273 0.26626 0.27127 Eigenvalues --- 0.27692 0.27718 0.30815 0.36211 0.36394 Eigenvalues --- 0.38667 0.39410 0.40973 0.48083 0.50640 Eigenvalues --- 0.51349 0.70488 0.90974 0.91045 1.00419 Eigenvectors required to have negative eigenvalues: D15 D16 D6 D11 D13 1 0.35506 0.31632 0.27691 0.27416 0.23198 D9 A3 A5 D8 D12 1 0.22317 -0.22190 -0.21598 0.20968 0.20033 RFO step: Lambda0=1.363988612D-05 Lambda=-9.19033814D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08990374 RMS(Int)= 0.04180008 Iteration 2 RMS(Cart)= 0.07450516 RMS(Int)= 0.00768206 Iteration 3 RMS(Cart)= 0.00972276 RMS(Int)= 0.00009339 Iteration 4 RMS(Cart)= 0.00013464 RMS(Int)= 0.00003283 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03254 -0.00004 0.00000 0.00089 0.00089 2.03343 R2 2.62716 0.00028 0.00000 -0.00600 -0.00600 2.62117 R3 2.68860 -0.00018 0.00000 0.00026 0.00026 2.68886 R4 2.03663 0.00000 0.00000 0.00080 0.00080 2.03744 R5 2.68707 -0.00049 0.00000 -0.00051 -0.00051 2.68656 R6 2.07212 -0.00020 0.00000 -0.00396 -0.00396 2.06816 R7 2.79930 0.00059 0.00000 0.00242 0.00242 2.80173 R8 2.07196 -0.00012 0.00000 -0.00270 -0.00270 2.06925 R9 2.80203 0.00057 0.00000 0.00356 0.00356 2.80559 R10 2.28449 0.00019 0.00000 0.00105 0.00105 2.28553 R11 2.60480 -0.00010 0.00000 -0.00209 -0.00209 2.60271 R12 2.74506 -0.00001 0.00000 0.00031 0.00031 2.74537 R13 2.06907 0.00002 0.00000 0.00009 0.00009 2.06916 R14 2.07103 -0.00004 0.00000 0.00077 0.00077 2.07180 R15 2.06884 0.00000 0.00000 0.00010 0.00010 2.06895 R16 2.28821 0.00022 0.00000 -0.00037 -0.00037 2.28784 R17 2.60281 0.00007 0.00000 0.00124 0.00124 2.60404 R18 2.74832 0.00008 0.00000 -0.00094 -0.00094 2.74738 R19 2.07009 0.00007 0.00000 -0.00079 -0.00079 2.06931 R20 2.06729 0.00004 0.00000 0.00253 0.00253 2.06982 R21 2.06895 0.00017 0.00000 0.00029 0.00029 2.06924 A1 2.26600 -0.00166 0.00000 -0.00643 -0.00646 2.25954 A2 2.19951 -0.00131 0.00000 0.00057 0.00055 2.20006 A3 1.81248 0.00295 0.00000 0.00461 0.00459 1.81707 A4 2.26534 -0.00068 0.00000 0.00587 0.00587 2.27121 A5 1.80457 0.00174 0.00000 0.00007 0.00006 1.80463 A6 2.20771 -0.00097 0.00000 -0.00518 -0.00519 2.20251 A7 2.09446 -0.00006 0.00000 0.00873 0.00874 2.10319 A8 2.18067 0.00022 0.00000 -0.01484 -0.01483 2.16584 A9 1.95947 -0.00025 0.00000 0.00658 0.00659 1.96606 A10 2.13006 0.00043 0.00000 0.01004 0.01001 2.14008 A11 2.09763 -0.00023 0.00000 -0.00547 -0.00551 2.09212 A12 1.99398 -0.00019 0.00000 0.00057 0.00053 1.99451 A13 2.27022 0.00006 0.00000 -0.00162 -0.00162 2.26859 A14 1.88297 -0.00003 0.00000 -0.00058 -0.00058 1.88238 A15 2.13000 -0.00002 0.00000 0.00221 0.00220 2.13220 A16 2.04595 -0.00003 0.00000 0.00230 0.00230 2.04825 A17 1.79881 0.00010 0.00000 -0.00290 -0.00290 1.79590 A18 1.93722 -0.00008 0.00000 0.00602 0.00602 1.94324 A19 1.87755 -0.00002 0.00000 -0.00381 -0.00382 1.87373 A20 1.95421 -0.00001 0.00000 0.00002 0.00002 1.95423 A21 1.95157 0.00000 0.00000 -0.00097 -0.00097 1.95060 A22 1.93853 0.00002 0.00000 0.00134 0.00134 1.93987 A23 2.22007 0.00021 0.00000 0.00319 0.00319 2.22327 A24 1.93193 -0.00027 0.00000 -0.00364 -0.00364 1.92830 A25 2.12933 0.00004 0.00000 0.00047 0.00047 2.12980 A26 2.02914 0.00049 0.00000 0.00210 0.00210 2.03125 A27 1.78171 0.00047 0.00000 0.00637 0.00629 1.78801 A28 1.91965 -0.00018 0.00000 0.02279 0.02279 1.94244 A29 1.90693 -0.00030 0.00000 -0.03129 -0.03125 1.87568 A30 1.96112 -0.00010 0.00000 -0.00365 -0.00376 1.95736 A31 1.94900 -0.00001 0.00000 0.00172 0.00169 1.95069 A32 1.93887 0.00013 0.00000 0.00360 0.00369 1.94256 D1 0.58185 0.00009 0.00000 -0.00061 -0.00065 0.58120 D2 -2.66916 0.00096 0.00000 0.00634 0.00633 -2.66283 D3 -2.66581 -0.00002 0.00000 -0.01311 -0.01311 -2.67892 D4 0.36637 0.00084 0.00000 -0.00616 -0.00613 0.36024 D5 0.66904 0.00002 0.00000 0.01048 0.01046 0.67950 D6 -2.11660 0.00040 0.00000 0.00724 0.00723 -2.10938 D7 -2.37187 0.00017 0.00000 0.02293 0.02294 -2.34893 D8 1.12567 0.00055 0.00000 0.01969 0.01971 1.14538 D9 1.04167 -0.00100 0.00000 -0.03644 -0.03645 1.00522 D10 -2.49085 -0.00101 0.00000 -0.02071 -0.02068 -2.51153 D11 -2.20448 -0.00016 0.00000 -0.02889 -0.02892 -2.23341 D12 0.54618 -0.00017 0.00000 -0.01316 -0.01315 0.53303 D13 -2.91956 0.00035 0.00000 -0.04695 -0.04695 -2.96651 D14 0.28685 0.00050 0.00000 -0.04737 -0.04737 0.23948 D15 0.55421 0.00068 0.00000 -0.05076 -0.05076 0.50345 D16 -2.52256 0.00084 0.00000 -0.05118 -0.05118 -2.57374 D17 0.21549 -0.00005 0.00000 -0.10343 -0.10341 0.11207 D18 -2.92716 0.00000 0.00000 -0.09963 -0.09961 -3.02677 D19 2.99498 0.00007 0.00000 -0.08669 -0.08671 2.90827 D20 -0.14767 0.00013 0.00000 -0.08289 -0.08291 -0.23058 D21 -3.07109 -0.00008 0.00000 0.00564 0.00564 -3.06544 D22 0.06955 -0.00003 0.00000 0.00908 0.00908 0.07863 D23 -2.69400 -0.00003 0.00000 0.05190 0.05191 -2.64209 D24 -0.59916 -0.00002 0.00000 0.05320 0.05320 -0.54596 D25 1.52491 -0.00006 0.00000 0.05606 0.05605 1.58095 D26 -3.07799 -0.00008 0.00000 0.02994 0.02994 -3.04806 D27 0.12448 0.00005 0.00000 0.02941 0.02941 0.15389 D28 -3.09312 0.00021 0.00000 0.40641 0.40634 -2.68678 D29 -1.00803 0.00026 0.00000 0.41591 0.41609 -0.59194 D30 1.12451 0.00010 0.00000 0.41468 0.41457 1.53909 Item Value Threshold Converged? Maximum Force 0.002955 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.814821 0.001800 NO RMS Displacement 0.158874 0.001200 NO Predicted change in Energy=-4.173439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.011512 0.224391 -0.044391 2 1 0 -1.190034 0.904742 -0.186394 3 6 0 -3.204585 0.124462 -0.744769 4 1 0 -3.416155 0.305268 -1.786397 5 6 0 -2.167317 -0.686078 1.037909 6 6 0 -4.103832 -0.419941 0.212369 7 1 0 -1.884574 -0.394558 2.054191 8 1 0 -4.308207 0.064767 1.172743 9 6 0 -5.145992 -1.385851 -0.217894 10 8 0 -5.325385 -1.907258 -1.294335 11 8 0 -5.962399 -1.635439 0.862905 12 6 0 -7.003229 -2.635231 0.696534 13 1 0 -7.779138 -2.298309 1.391780 14 1 0 -7.364883 -2.666300 -0.337983 15 1 0 -6.580603 -3.599692 0.996326 16 6 0 -2.285898 -2.155211 0.877542 17 8 0 -2.585177 -2.965459 1.725870 18 8 0 -1.922266 -2.532059 -0.397071 19 6 0 -2.105513 -3.934625 -0.733092 20 1 0 -1.357489 -4.088980 -1.517774 21 1 0 -1.931036 -4.577944 0.136039 22 1 0 -3.124995 -4.050531 -1.115503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076044 0.000000 3 C 1.387061 2.231376 0.000000 4 H 2.239230 2.806242 1.078166 0.000000 5 C 1.422884 2.232646 2.216042 3.243311 0.000000 6 C 2.204289 3.225526 1.421666 2.234702 2.121895 7 H 2.191634 2.681565 3.137832 4.193521 1.094421 8 H 2.604170 3.503686 2.213232 3.100017 2.272743 9 C 3.528164 4.571369 2.515492 2.883127 3.307450 10 O 4.133769 5.122110 2.987926 2.963538 4.111452 11 O 4.460006 5.507179 3.645189 4.155539 3.915937 12 C 5.800314 6.863251 4.911512 5.261044 5.225110 13 H 6.456943 7.494429 5.600107 5.992916 5.849534 14 H 6.091048 7.134710 5.026123 5.149813 5.729664 15 H 6.048412 7.123692 5.319608 5.745084 5.288475 16 C 2.566661 3.419969 2.944960 3.798422 1.482609 17 O 3.692974 4.536699 4.004415 4.870750 2.417329 18 O 2.780353 3.520249 2.970243 3.494619 2.350929 19 C 4.216700 4.955447 4.205269 4.561133 3.700449 20 H 4.604755 5.170867 4.665018 4.860008 4.332098 21 H 4.806397 5.541921 4.950795 5.454090 4.001977 22 H 4.545556 5.400189 4.192177 4.416770 4.107782 6 7 8 9 10 6 C 0.000000 7 H 2.884105 0.000000 8 H 1.095002 2.619528 0.000000 9 C 1.484656 4.096569 2.177164 0.000000 10 O 2.444271 5.033892 3.318133 1.209452 0.000000 11 O 2.314066 4.425788 2.392290 1.377295 2.265691 12 C 3.680819 5.750171 3.844464 2.417945 2.703454 13 H 4.292686 6.229682 4.204696 3.218244 3.659104 14 H 3.997933 6.396647 4.368557 2.564654 2.377037 15 H 4.106069 5.783134 4.315456 2.904055 3.112400 16 C 2.599712 2.155333 3.017478 3.157852 3.743930 17 O 3.328162 2.684804 3.529455 3.582060 4.213095 18 O 3.097046 3.252540 3.860122 3.426122 3.574449 19 C 4.152130 4.511080 4.947647 4.000774 3.846140 20 H 4.898739 5.165801 5.761877 4.832116 4.533656 21 H 4.692106 4.602411 5.317938 4.544301 4.549741 22 H 3.987800 4.995172 4.855073 3.462752 3.076901 11 12 13 14 15 11 O 0.000000 12 C 1.452787 0.000000 13 H 2.004906 1.094952 0.000000 14 H 2.114655 1.096351 1.816345 0.000000 15 H 2.063557 1.094840 1.812862 1.807401 0.000000 16 C 3.713090 4.745144 5.519112 5.247361 4.532673 17 O 3.730857 4.548380 5.247279 5.214842 4.110707 18 O 4.325985 5.198346 6.128424 5.444593 4.978102 19 C 4.765400 5.264967 6.275559 5.424549 4.809313 20 H 5.735215 6.236259 7.273897 6.285277 5.817303 21 H 5.043665 5.460351 6.401088 5.779773 4.828617 22 H 4.218723 4.508575 5.569363 4.527392 4.074838 16 17 18 19 20 16 C 0.000000 17 O 1.210673 0.000000 18 O 1.378000 2.265869 0.000000 19 C 2.406865 2.686234 1.453850 0.000000 20 H 3.215423 3.645647 1.999737 1.095030 0.000000 21 H 2.558397 2.357026 2.114220 1.095303 1.817454 22 H 2.875509 3.089042 2.066025 1.094996 1.813112 21 22 21 H 0.000000 22 H 1.808331 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.806621 1.886993 -0.057120 2 1 0 2.667694 2.526305 -0.144892 3 6 0 0.621600 1.900310 -0.777875 4 1 0 0.437989 2.158030 -1.808559 5 6 0 1.581346 0.920947 0.962980 6 6 0 -0.322922 1.349807 0.130947 7 1 0 1.863277 1.131308 1.999330 8 1 0 -0.515342 1.784308 1.117461 9 6 0 -1.411012 0.474631 -0.373366 10 8 0 -1.601844 0.033021 -1.483023 11 8 0 -2.258135 0.205323 0.678678 12 6 0 -3.351209 -0.720244 0.435565 13 1 0 -4.118156 -0.383331 1.140689 14 1 0 -3.696803 -0.665401 -0.603446 15 1 0 -2.989134 -1.724420 0.678889 16 6 0 1.382120 -0.525919 0.707995 17 8 0 1.023209 -1.369142 1.499125 18 8 0 1.744873 -0.842443 -0.583170 19 6 0 1.487798 -2.208229 -1.010047 20 1 0 2.238773 -2.356017 -1.793172 21 1 0 1.610955 -2.913811 -0.181388 22 1 0 0.469871 -2.240810 -1.412265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2334096 0.7534159 0.6318261 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3707776838 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 -0.020089 -0.007028 0.007267 Ang= -2.58 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) = -0.150209123210 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001880714 0.001445004 0.001987074 2 1 0.000025984 0.000143829 0.000371074 3 6 -0.002984348 -0.000762476 -0.000284848 4 1 0.000247687 -0.000384954 -0.000119760 5 6 0.001252244 -0.001470055 -0.001045240 6 6 -0.001551166 0.000257764 -0.001932184 7 1 0.001485648 -0.000071009 -0.000038303 8 1 -0.000626927 0.000249001 0.000256987 9 6 0.000543758 0.000366911 -0.000212695 10 8 0.000243643 0.000036873 0.000593355 11 8 0.000063937 -0.000276209 -0.000384152 12 6 -0.000207086 0.000201209 0.000365442 13 1 -0.000402747 -0.000265042 -0.000040674 14 1 0.000315969 0.000276389 0.000204854 15 1 0.000072048 0.000050582 -0.000109933 16 6 -0.000077797 0.001250968 0.000291844 17 8 -0.000707486 0.000131514 0.000302354 18 8 -0.000533185 -0.000444140 0.001159181 19 6 0.001053989 0.000074414 -0.001392553 20 1 -0.000000601 -0.000897482 -0.000139662 21 1 0.000202947 -0.000044392 0.000175807 22 1 -0.000297223 0.000131302 -0.000007968 ------------------------------------------------------------------- Cartesian Forces: Max 0.002984348 RMS 0.000809452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004543946 RMS 0.001037698 Search for a saddle point. Step number 18 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06417 0.00035 0.00063 0.00318 0.01565 Eigenvalues --- 0.01750 0.01981 0.02772 0.02913 0.03675 Eigenvalues --- 0.04009 0.04883 0.05536 0.06014 0.06027 Eigenvalues --- 0.06052 0.06067 0.06287 0.07350 0.09069 Eigenvalues --- 0.09277 0.11063 0.11319 0.11394 0.11441 Eigenvalues --- 0.13263 0.13737 0.14135 0.14247 0.14391 Eigenvalues --- 0.14662 0.14952 0.15013 0.17623 0.18242 Eigenvalues --- 0.21524 0.21925 0.24348 0.25884 0.25909 Eigenvalues --- 0.26007 0.26228 0.26274 0.26626 0.27128 Eigenvalues --- 0.27692 0.27718 0.30817 0.36211 0.36395 Eigenvalues --- 0.38684 0.39416 0.40995 0.48098 0.50640 Eigenvalues --- 0.51363 0.70489 0.90975 0.91046 1.00489 Eigenvectors required to have negative eigenvalues: D15 D16 D6 D11 D13 1 0.35787 0.31917 0.27671 0.27538 0.23465 D9 A3 A5 D8 D12 1 0.22492 -0.22161 -0.21592 0.20882 0.20068 RFO step: Lambda0=5.324375947D-05 Lambda=-3.88117518D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06911456 RMS(Int)= 0.00318875 Iteration 2 RMS(Cart)= 0.00345931 RMS(Int)= 0.00001066 Iteration 3 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000920 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03343 0.00006 0.00000 -0.00067 -0.00067 2.03276 R2 2.62117 0.00454 0.00000 0.00463 0.00463 2.62580 R3 2.68886 0.00007 0.00000 -0.00008 -0.00008 2.68878 R4 2.03744 0.00000 0.00000 -0.00053 -0.00053 2.03691 R5 2.68656 -0.00021 0.00000 -0.00009 -0.00009 2.68647 R6 2.06816 0.00033 0.00000 0.00339 0.00339 2.07154 R7 2.80173 -0.00021 0.00000 -0.00153 -0.00153 2.80020 R8 2.06925 0.00045 0.00000 0.00186 0.00186 2.07112 R9 2.80559 -0.00082 0.00000 -0.00231 -0.00231 2.80329 R10 2.28553 -0.00058 0.00000 -0.00060 -0.00060 2.28493 R11 2.60271 0.00012 0.00000 0.00068 0.00068 2.60339 R12 2.74537 -0.00007 0.00000 0.00001 0.00001 2.74538 R13 2.06916 0.00018 0.00000 -0.00033 -0.00033 2.06883 R14 2.07180 -0.00031 0.00000 -0.00001 -0.00001 2.07180 R15 2.06895 -0.00005 0.00000 0.00013 0.00013 2.06907 R16 2.28784 0.00030 0.00000 0.00034 0.00034 2.28818 R17 2.60404 0.00062 0.00000 -0.00144 -0.00144 2.60260 R18 2.74738 0.00090 0.00000 0.00079 0.00079 2.74817 R19 2.06931 0.00023 0.00000 -0.00013 -0.00013 2.06917 R20 2.06982 0.00020 0.00000 -0.00007 -0.00007 2.06975 R21 2.06924 0.00027 0.00000 0.00108 0.00108 2.07032 A1 2.25954 -0.00123 0.00000 0.00479 0.00479 2.26433 A2 2.20006 -0.00169 0.00000 -0.00060 -0.00060 2.19946 A3 1.81707 0.00306 0.00000 -0.00353 -0.00353 1.81353 A4 2.27121 -0.00235 0.00000 -0.00429 -0.00430 2.26690 A5 1.80463 0.00426 0.00000 -0.00024 -0.00025 1.80438 A6 2.20251 -0.00188 0.00000 0.00379 0.00377 2.20629 A7 2.10319 -0.00106 0.00000 -0.00839 -0.00839 2.09480 A8 2.16584 0.00189 0.00000 0.01306 0.01305 2.17889 A9 1.96606 -0.00081 0.00000 -0.00712 -0.00712 1.95894 A10 2.14008 0.00028 0.00000 -0.00573 -0.00575 2.13433 A11 2.09212 -0.00011 0.00000 0.00236 0.00234 2.09446 A12 1.99451 -0.00022 0.00000 -0.00030 -0.00032 1.99419 A13 2.26859 -0.00010 0.00000 -0.00012 -0.00012 2.26847 A14 1.88238 0.00022 0.00000 0.00044 0.00044 1.88283 A15 2.13220 -0.00012 0.00000 -0.00032 -0.00032 2.13188 A16 2.04825 -0.00014 0.00000 0.00073 0.00073 2.04899 A17 1.79590 0.00088 0.00000 0.00876 0.00876 1.80467 A18 1.94324 -0.00073 0.00000 -0.00116 -0.00116 1.94208 A19 1.87373 -0.00010 0.00000 -0.00658 -0.00658 1.86715 A20 1.95423 -0.00008 0.00000 -0.00205 -0.00205 1.95218 A21 1.95060 -0.00002 0.00000 0.00089 0.00090 1.95150 A22 1.93987 0.00008 0.00000 0.00041 0.00040 1.94027 A23 2.22327 -0.00070 0.00000 -0.00201 -0.00201 2.22125 A24 1.92830 0.00055 0.00000 0.00083 0.00083 1.92913 A25 2.12980 0.00014 0.00000 0.00104 0.00104 2.13084 A26 2.03125 0.00223 0.00000 0.00503 0.00503 2.03628 A27 1.78801 0.00149 0.00000 0.00536 0.00535 1.79335 A28 1.94244 -0.00039 0.00000 -0.01036 -0.01035 1.93209 A29 1.87568 -0.00041 0.00000 0.00785 0.00784 1.88352 A30 1.95736 -0.00048 0.00000 -0.00162 -0.00162 1.95574 A31 1.95069 -0.00018 0.00000 0.00005 0.00003 1.95072 A32 1.94256 0.00004 0.00000 -0.00070 -0.00069 1.94187 D1 0.58120 0.00012 0.00000 0.00422 0.00420 0.58541 D2 -2.66283 0.00038 0.00000 -0.00335 -0.00334 -2.66617 D3 -2.67892 0.00129 0.00000 0.01007 0.01007 -2.66885 D4 0.36024 0.00155 0.00000 0.00250 0.00252 0.36276 D5 0.67950 0.00005 0.00000 -0.01445 -0.01445 0.66505 D6 -2.10938 0.00016 0.00000 -0.00422 -0.00423 -2.11361 D7 -2.34893 -0.00109 0.00000 -0.02053 -0.02052 -2.36945 D8 1.14538 -0.00098 0.00000 -0.01031 -0.01030 1.13508 D9 1.00522 0.00039 0.00000 0.02545 0.02545 1.03067 D10 -2.51153 0.00020 0.00000 0.01368 0.01370 -2.49783 D11 -2.23341 0.00058 0.00000 0.01765 0.01763 -2.21578 D12 0.53303 0.00038 0.00000 0.00589 0.00589 0.53892 D13 -2.96651 0.00036 0.00000 0.04452 0.04452 -2.92199 D14 0.23948 0.00063 0.00000 0.04702 0.04702 0.28650 D15 0.50345 0.00056 0.00000 0.05465 0.05466 0.55811 D16 -2.57374 0.00084 0.00000 0.05716 0.05716 -2.51658 D17 0.11207 0.00019 0.00000 0.04051 0.04052 0.15259 D18 -3.02677 0.00017 0.00000 0.03989 0.03989 -2.98688 D19 2.90827 0.00011 0.00000 0.02849 0.02849 2.93675 D20 -0.23058 0.00009 0.00000 0.02787 0.02786 -0.20272 D21 -3.06544 -0.00020 0.00000 -0.00725 -0.00725 -3.07269 D22 0.07863 -0.00021 0.00000 -0.00782 -0.00782 0.07082 D23 -2.64209 0.00005 0.00000 0.07748 0.07747 -2.56461 D24 -0.54596 0.00010 0.00000 0.07962 0.07961 -0.46635 D25 1.58095 -0.00031 0.00000 0.07511 0.07512 1.65608 D26 -3.04806 -0.00052 0.00000 -0.03013 -0.03013 -3.07819 D27 0.15389 -0.00022 0.00000 -0.02765 -0.02765 0.12624 D28 -2.68678 0.00002 0.00000 -0.13200 -0.13197 -2.81875 D29 -0.59194 0.00014 0.00000 -0.13578 -0.13577 -0.72771 D30 1.53909 -0.00032 0.00000 -0.13786 -0.13789 1.40120 Item Value Threshold Converged? Maximum Force 0.004544 0.000450 NO RMS Force 0.001038 0.000300 NO Maximum Displacement 0.323818 0.001800 NO RMS Displacement 0.069453 0.001200 NO Predicted change in Energy=-1.852587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019418 0.230807 -0.038592 2 1 0 -1.196120 0.909485 -0.175275 3 6 0 -3.220873 0.140998 -0.730823 4 1 0 -3.436215 0.333001 -1.769378 5 6 0 -2.168294 -0.700152 1.027070 6 6 0 -4.110888 -0.418749 0.226024 7 1 0 -1.857755 -0.426246 2.042070 8 1 0 -4.320661 0.067867 1.185394 9 6 0 -5.145547 -1.391293 -0.203184 10 8 0 -5.303804 -1.936679 -1.270666 11 8 0 -5.984854 -1.615367 0.866064 12 6 0 -7.030430 -2.609961 0.698274 13 1 0 -7.852523 -2.218905 1.306367 14 1 0 -7.315555 -2.713494 -0.355273 15 1 0 -6.641975 -3.552695 1.097243 16 6 0 -2.302186 -2.166169 0.857958 17 8 0 -2.637795 -2.973297 1.695858 18 8 0 -1.903693 -2.545118 -0.404730 19 6 0 -2.057491 -3.951040 -0.743298 20 1 0 -1.389539 -4.067044 -1.603134 21 1 0 -1.759679 -4.586573 0.097541 22 1 0 -3.104924 -4.119216 -1.016907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075688 0.000000 3 C 1.389513 2.235806 0.000000 4 H 2.239058 2.809186 1.077884 0.000000 5 C 1.422843 2.231969 2.214869 3.239622 0.000000 6 C 2.205945 3.228176 1.421619 2.236502 2.120031 7 H 2.187923 2.671807 3.141464 4.194655 1.096214 8 H 2.611591 3.510341 2.210603 3.095677 2.290764 9 C 3.525760 4.570813 2.516087 2.889285 3.294729 10 O 4.123493 5.116014 2.991116 2.981283 4.079217 11 O 4.466704 5.512824 3.643413 4.151777 3.928062 12 C 5.807166 6.869408 4.911499 5.260106 5.234104 13 H 6.468007 7.502652 5.583141 5.956190 5.890253 14 H 6.067806 7.113780 5.005556 5.131286 5.697255 15 H 6.080546 7.154557 5.356224 5.795951 5.306199 16 C 2.574733 3.427914 2.948090 3.799312 1.481800 17 O 3.695536 4.544839 3.990939 4.855609 2.415554 18 O 2.802357 3.533778 3.009405 3.534750 2.350311 19 C 4.240979 4.968834 4.254221 4.615921 3.703343 20 H 4.616931 5.180929 4.671438 4.855606 4.342855 21 H 4.826297 5.531608 5.017092 5.522533 4.016872 22 H 4.588913 5.444236 4.271383 4.527494 4.092080 6 7 8 9 10 6 C 0.000000 7 H 2.893905 0.000000 8 H 1.095988 2.654043 0.000000 9 C 1.483436 4.096591 2.176634 0.000000 10 O 2.442793 5.013071 3.319187 1.209135 0.000000 11 O 2.313718 4.453082 2.388469 1.377656 2.265543 12 C 3.680782 5.773298 3.840690 2.418793 2.703936 13 H 4.290400 6.300169 4.209277 3.208022 3.635480 14 H 3.984175 6.384853 4.367954 2.545640 2.342761 15 H 4.121534 5.792766 4.301713 2.932927 3.163732 16 C 2.593110 2.151040 3.028592 3.132276 3.686925 17 O 3.294864 2.686224 3.513017 3.521067 4.120976 18 O 3.129058 3.237060 3.898450 3.446962 3.561011 19 C 4.199179 4.496926 4.999340 4.047236 3.856724 20 H 4.905264 5.173215 5.784881 4.819449 4.468832 21 H 4.787009 4.593380 5.422718 4.665228 4.631928 22 H 4.031165 4.954876 4.884650 3.502548 3.108526 11 12 13 14 15 11 O 0.000000 12 C 1.452791 0.000000 13 H 2.011545 1.094778 0.000000 14 H 2.113839 1.096347 1.814938 0.000000 15 H 2.058760 1.094907 1.813327 1.807699 0.000000 16 C 3.723639 4.751709 5.568670 5.187038 4.562179 17 O 3.706121 4.519118 5.283389 5.114301 4.089926 18 O 4.374383 5.244450 6.198616 5.414707 5.071730 19 C 4.844543 5.348528 6.386221 5.415656 4.956185 20 H 5.764076 6.264122 7.324682 6.205394 5.928294 21 H 5.222145 5.661157 6.647546 5.880581 5.089708 22 H 4.255447 4.541948 5.616803 4.488121 4.159484 16 17 18 19 20 16 C 0.000000 17 O 1.210853 0.000000 18 O 1.377236 2.265990 0.000000 19 C 2.410324 2.691136 1.454269 0.000000 20 H 3.240868 3.692935 2.004192 1.094959 0.000000 21 H 2.594399 2.434823 2.107263 1.095265 1.816373 22 H 2.823810 2.981683 2.072559 1.095565 1.813541 21 22 21 H 0.000000 22 H 1.808343 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.775710 1.920861 -0.065897 2 1 0 2.629913 2.569167 -0.150407 3 6 0 0.591719 1.912258 -0.793109 4 1 0 0.414090 2.157956 -1.827476 5 6 0 1.558257 0.951893 0.953072 6 6 0 -0.347500 1.350055 0.113972 7 1 0 1.850895 1.168213 1.987119 8 1 0 -0.564144 1.803237 1.088077 9 6 0 -1.408872 0.441876 -0.385308 10 8 0 -1.559153 -0.049635 -1.479767 11 8 0 -2.286762 0.207714 0.650265 12 6 0 -3.367376 -0.733309 0.410784 13 1 0 -4.189541 -0.334275 1.013574 14 1 0 -3.626493 -0.778985 -0.653523 15 1 0 -3.029720 -1.708079 0.777708 16 6 0 1.368727 -0.498419 0.715575 17 8 0 0.976367 -1.325996 1.507620 18 8 0 1.786922 -0.839052 -0.551651 19 6 0 1.584810 -2.221209 -0.956239 20 1 0 2.271551 -2.328258 -1.802325 21 1 0 1.832085 -2.904586 -0.136814 22 1 0 0.539515 -2.332682 -1.264775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2359322 0.7521125 0.6274581 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1325268305 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.009224 0.006583 -0.006915 Ang= 1.52 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) = -0.150389927505 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000748637 -0.000328330 0.000669627 2 1 -0.000198046 0.000261465 0.000206206 3 6 -0.000098677 -0.000532365 0.000147162 4 1 -0.000002320 -0.000275969 -0.000074431 5 6 0.001405692 0.000229189 -0.000131838 6 6 -0.000783067 0.001262095 -0.000983510 7 1 0.000590499 -0.000095447 -0.000230621 8 1 0.000086638 -0.000381306 0.000272803 9 6 -0.000286585 0.000173500 0.000089421 10 8 0.000138574 -0.000202036 -0.000057846 11 8 -0.000036292 0.000060734 -0.000182520 12 6 -0.000043824 0.000044988 0.000091747 13 1 -0.000044387 -0.000056070 0.000014362 14 1 -0.000010130 0.000042185 0.000017750 15 1 0.000037549 -0.000005964 -0.000042587 16 6 0.000037397 -0.000285453 0.000177693 17 8 -0.000357376 -0.000047773 -0.000106697 18 8 0.000474327 0.000071173 -0.000118266 19 6 -0.000154069 -0.000024626 0.000198758 20 1 0.000016395 0.000176410 0.000063201 21 1 -0.000083345 -0.000048738 0.000011571 22 1 0.000059681 -0.000037663 -0.000031986 ------------------------------------------------------------------- Cartesian Forces: Max 0.001405692 RMS 0.000356338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002835707 RMS 0.000569476 Search for a saddle point. Step number 19 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06331 0.00042 0.00061 0.00328 0.01566 Eigenvalues --- 0.01744 0.01977 0.02773 0.02914 0.03661 Eigenvalues --- 0.04017 0.04880 0.05538 0.06014 0.06027 Eigenvalues --- 0.06052 0.06067 0.06286 0.07356 0.09067 Eigenvalues --- 0.09278 0.11060 0.11314 0.11394 0.11441 Eigenvalues --- 0.13265 0.13744 0.14134 0.14248 0.14397 Eigenvalues --- 0.14661 0.14950 0.15014 0.17623 0.18242 Eigenvalues --- 0.21524 0.21930 0.24349 0.25884 0.25909 Eigenvalues --- 0.26007 0.26230 0.26273 0.26626 0.27128 Eigenvalues --- 0.27692 0.27718 0.30818 0.36212 0.36394 Eigenvalues --- 0.38672 0.39404 0.40981 0.48050 0.50640 Eigenvalues --- 0.51356 0.70488 0.90974 0.91046 1.00439 Eigenvectors required to have negative eigenvalues: D15 D16 D6 D11 D13 1 0.34558 0.30646 0.27864 0.27318 0.22436 D9 A3 A5 D8 D12 1 0.22062 -0.22041 -0.21460 0.21077 0.20088 RFO step: Lambda0=2.923565154D-05 Lambda=-9.82616552D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06668597 RMS(Int)= 0.00282405 Iteration 2 RMS(Cart)= 0.00300828 RMS(Int)= 0.00000596 Iteration 3 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000284 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03276 -0.00001 0.00000 -0.00008 -0.00008 2.03268 R2 2.62580 0.00125 0.00000 -0.00136 -0.00136 2.62444 R3 2.68878 -0.00029 0.00000 0.00084 0.00084 2.68962 R4 2.03691 0.00002 0.00000 -0.00035 -0.00035 2.03655 R5 2.68647 -0.00031 0.00000 0.00093 0.00093 2.68740 R6 2.07154 -0.00007 0.00000 -0.00088 -0.00088 2.07067 R7 2.80020 0.00017 0.00000 0.00147 0.00147 2.80167 R8 2.07112 0.00005 0.00000 0.00021 0.00021 2.07133 R9 2.80329 0.00015 0.00000 0.00134 0.00134 2.80463 R10 2.28493 0.00012 0.00000 0.00018 0.00018 2.28512 R11 2.60339 -0.00003 0.00000 -0.00100 -0.00100 2.60239 R12 2.74538 0.00002 0.00000 0.00023 0.00023 2.74560 R13 2.06883 0.00002 0.00000 -0.00033 -0.00033 2.06850 R14 2.07180 -0.00002 0.00000 0.00050 0.00050 2.07230 R15 2.06907 0.00000 0.00000 0.00033 0.00033 2.06940 R16 2.28818 0.00006 0.00000 -0.00020 -0.00020 2.28798 R17 2.60260 -0.00006 0.00000 -0.00049 -0.00049 2.60211 R18 2.74817 -0.00010 0.00000 0.00033 0.00033 2.74850 R19 2.06917 -0.00006 0.00000 0.00003 0.00003 2.06921 R20 2.06975 0.00001 0.00000 -0.00064 -0.00064 2.06911 R21 2.07032 -0.00004 0.00000 -0.00025 -0.00025 2.07007 A1 2.26433 -0.00146 0.00000 -0.00104 -0.00104 2.26329 A2 2.19946 -0.00132 0.00000 0.00143 0.00143 2.20089 A3 1.81353 0.00284 0.00000 -0.00068 -0.00068 1.81285 A4 2.26690 -0.00117 0.00000 0.00177 0.00177 2.26867 A5 1.80438 0.00249 0.00000 -0.00273 -0.00273 1.80165 A6 2.20629 -0.00125 0.00000 0.00098 0.00098 2.20726 A7 2.09480 -0.00014 0.00000 0.00079 0.00079 2.09559 A8 2.17889 0.00026 0.00000 -0.00262 -0.00263 2.17626 A9 1.95894 -0.00013 0.00000 0.00046 0.00046 1.95940 A10 2.13433 0.00035 0.00000 0.00111 0.00111 2.13544 A11 2.09446 -0.00022 0.00000 0.00015 0.00015 2.09461 A12 1.99419 -0.00013 0.00000 -0.00143 -0.00143 1.99276 A13 2.26847 -0.00006 0.00000 -0.00127 -0.00127 2.26720 A14 1.88283 0.00003 0.00000 0.00006 0.00006 1.88289 A15 2.13188 0.00002 0.00000 0.00121 0.00121 2.13310 A16 2.04899 0.00012 0.00000 0.00248 0.00248 2.05146 A17 1.80467 0.00012 0.00000 0.00548 0.00547 1.81014 A18 1.94208 -0.00005 0.00000 0.00258 0.00258 1.94466 A19 1.86715 -0.00004 0.00000 -0.00732 -0.00732 1.85983 A20 1.95218 -0.00003 0.00000 -0.00172 -0.00172 1.95046 A21 1.95150 0.00000 0.00000 0.00077 0.00078 1.95228 A22 1.94027 0.00000 0.00000 0.00032 0.00032 1.94058 A23 2.22125 0.00015 0.00000 0.00205 0.00205 2.22330 A24 1.92913 -0.00013 0.00000 -0.00240 -0.00240 1.92673 A25 2.13084 -0.00002 0.00000 0.00042 0.00042 2.13126 A26 2.03628 -0.00031 0.00000 -0.00384 -0.00384 2.03243 A27 1.79335 -0.00031 0.00000 -0.00565 -0.00565 1.78771 A28 1.93209 0.00012 0.00000 -0.00222 -0.00222 1.92987 A29 1.88352 0.00010 0.00000 0.00661 0.00662 1.89014 A30 1.95574 0.00009 0.00000 0.00256 0.00255 1.95829 A31 1.95072 0.00003 0.00000 0.00000 0.00001 1.95072 A32 1.94187 -0.00004 0.00000 -0.00142 -0.00142 1.94046 D1 0.58541 0.00003 0.00000 0.00679 0.00679 0.59219 D2 -2.66617 0.00065 0.00000 0.00689 0.00689 -2.65928 D3 -2.66885 0.00048 0.00000 0.00410 0.00410 -2.66475 D4 0.36276 0.00111 0.00000 0.00421 0.00421 0.36697 D5 0.66505 0.00007 0.00000 -0.00787 -0.00787 0.65718 D6 -2.11361 0.00016 0.00000 -0.00323 -0.00323 -2.11684 D7 -2.36945 -0.00033 0.00000 -0.00511 -0.00511 -2.37456 D8 1.13508 -0.00024 0.00000 -0.00047 -0.00047 1.13460 D9 1.03067 -0.00048 0.00000 -0.00208 -0.00208 1.02859 D10 -2.49783 -0.00048 0.00000 -0.00293 -0.00293 -2.50076 D11 -2.21578 0.00011 0.00000 -0.00190 -0.00190 -2.21768 D12 0.53892 0.00011 0.00000 -0.00275 -0.00275 0.53616 D13 -2.92199 0.00034 0.00000 0.04230 0.04230 -2.87970 D14 0.28650 0.00039 0.00000 0.04103 0.04103 0.32753 D15 0.55811 0.00043 0.00000 0.04650 0.04650 0.60461 D16 -2.51658 0.00048 0.00000 0.04524 0.04524 -2.47134 D17 0.15259 0.00011 0.00000 0.05281 0.05281 0.20540 D18 -2.98688 0.00006 0.00000 0.05060 0.05060 -2.93628 D19 2.93675 0.00021 0.00000 0.05253 0.05253 2.98929 D20 -0.20272 0.00016 0.00000 0.05033 0.05033 -0.15239 D21 -3.07269 -0.00003 0.00000 -0.00569 -0.00569 -3.07838 D22 0.07082 -0.00007 0.00000 -0.00769 -0.00769 0.06313 D23 -2.56461 -0.00007 0.00000 0.08642 0.08641 -2.47820 D24 -0.46635 -0.00005 0.00000 0.08891 0.08892 -0.37742 D25 1.65608 -0.00011 0.00000 0.08613 0.08613 1.74221 D26 -3.07819 0.00008 0.00000 0.00493 0.00493 -3.07325 D27 0.12624 0.00012 0.00000 0.00367 0.00367 0.12991 D28 -2.81875 0.00007 0.00000 -0.07240 -0.07241 -2.89116 D29 -0.72771 0.00005 0.00000 -0.07365 -0.07365 -0.80136 D30 1.40120 0.00014 0.00000 -0.07249 -0.07248 1.32871 Item Value Threshold Converged? Maximum Force 0.002836 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.239246 0.001800 NO RMS Displacement 0.066972 0.001200 NO Predicted change in Energy=-3.731735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.031616 0.226038 -0.036435 2 1 0 -1.215189 0.913037 -0.172434 3 6 0 -3.235962 0.133310 -0.721778 4 1 0 -3.459911 0.327703 -1.757872 5 6 0 -2.168852 -0.714143 1.023267 6 6 0 -4.115350 -0.434275 0.240991 7 1 0 -1.850362 -0.448558 2.037514 8 1 0 -4.319138 0.046547 1.204688 9 6 0 -5.151238 -1.408806 -0.183175 10 8 0 -5.288188 -1.985874 -1.236967 11 8 0 -6.017711 -1.590844 0.871607 12 6 0 -7.076092 -2.572978 0.709764 13 1 0 -7.934637 -2.114143 1.210294 14 1 0 -7.280839 -2.770278 -0.349343 15 1 0 -6.741396 -3.480114 1.223847 16 6 0 -2.294950 -2.179912 0.839800 17 8 0 -2.659488 -2.994527 1.657982 18 8 0 -1.851396 -2.546833 -0.411076 19 6 0 -1.998260 -3.949966 -0.764704 20 1 0 -1.357075 -4.038772 -1.647863 21 1 0 -1.662074 -4.591028 0.056807 22 1 0 -3.050499 -4.135417 -1.006314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075647 0.000000 3 C 1.388791 2.234564 0.000000 4 H 2.239131 2.809805 1.077698 0.000000 5 C 1.423286 2.233134 2.214065 3.238365 0.000000 6 C 2.203390 3.224455 1.422112 2.237334 2.116398 7 H 2.188423 2.672313 3.141998 4.195019 1.095750 8 H 2.608708 3.504535 2.211802 3.097432 2.288076 9 C 3.525094 4.569853 2.517241 2.890627 3.291305 10 O 4.115712 5.111383 2.994661 2.994424 4.056626 11 O 4.473762 5.515765 3.640015 4.139725 3.950357 12 C 5.817047 6.876100 4.911202 5.251661 5.256858 13 H 6.471201 7.498449 5.555313 5.898796 5.936267 14 H 6.052285 7.098607 4.993051 5.116730 5.678394 15 H 6.124206 7.196412 5.397255 5.844507 5.347802 16 C 2.574049 3.428824 2.945340 3.793832 1.482578 17 O 3.692873 4.550327 3.972272 4.831764 2.417382 18 O 2.803863 3.525962 3.032611 3.558670 2.348802 19 C 4.239163 4.961127 4.266954 4.628310 3.700877 20 H 4.608722 5.168891 4.668418 4.847693 4.341322 21 H 4.832120 5.526933 5.040109 5.542490 4.027544 22 H 4.582693 5.436047 4.282218 4.544436 4.074508 6 7 8 9 10 6 C 0.000000 7 H 2.890999 0.000000 8 H 1.096098 2.652090 0.000000 9 C 1.484147 4.092594 2.176375 0.000000 10 O 2.442819 4.990412 3.321366 1.209231 0.000000 11 O 2.313937 4.475595 2.382675 1.377127 2.265908 12 C 3.682362 5.795199 3.835056 2.420268 2.707592 13 H 4.283510 6.362144 4.211941 3.191640 3.606832 14 H 3.978155 6.370051 4.372778 2.533064 2.318151 15 H 4.139959 5.811592 4.278439 2.966249 3.224930 16 C 2.592233 2.151688 3.031104 3.130409 3.648298 17 O 3.268377 2.698275 3.494001 3.480401 4.038338 18 O 3.164424 3.224647 3.927602 3.498000 3.578870 19 C 4.225349 4.487110 5.023653 4.091081 3.860611 20 H 4.916122 5.168653 5.796611 4.843316 4.453860 21 H 4.830226 4.595510 5.466692 4.728467 4.648589 22 H 4.048226 4.929315 4.897632 3.539078 3.111429 11 12 13 14 15 11 O 0.000000 12 C 1.452911 0.000000 13 H 2.015727 1.094605 0.000000 14 H 2.115958 1.096612 1.813956 0.000000 15 H 2.053567 1.095079 1.813804 1.808257 0.000000 16 C 3.769212 4.799034 5.652226 5.159620 4.648537 17 O 3.723759 4.536873 5.366815 5.043464 4.133551 18 O 4.462889 5.343633 6.310459 5.434390 5.239856 19 C 4.939531 5.463930 6.520080 5.428612 5.164537 20 H 5.836233 6.357210 7.425469 6.195660 6.127784 21 H 5.351316 5.814678 6.841823 5.920356 5.328755 22 H 4.336565 4.646670 5.731816 4.493439 4.361854 16 17 18 19 20 16 C 0.000000 17 O 1.210747 0.000000 18 O 1.376976 2.265931 0.000000 19 C 2.407395 2.686911 1.454443 0.000000 20 H 3.243986 3.703423 1.999970 1.094977 0.000000 21 H 2.612871 2.471318 2.105586 1.094926 1.817667 22 H 2.793384 2.924550 2.077440 1.095433 1.813452 21 22 21 H 0.000000 22 H 1.807079 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.724397 1.956715 -0.079968 2 1 0 2.559535 2.629210 -0.165475 3 6 0 0.548182 1.905495 -0.816606 4 1 0 0.371801 2.128597 -1.856100 5 6 0 1.523909 0.995306 0.950198 6 6 0 -0.382059 1.334493 0.094992 7 1 0 1.804950 1.230455 1.982860 8 1 0 -0.616259 1.797027 1.060728 9 6 0 -1.418776 0.392269 -0.395030 10 8 0 -1.523117 -0.157142 -1.467178 11 8 0 -2.332169 0.204215 0.618295 12 6 0 -3.402494 -0.751222 0.389180 13 1 0 -4.271791 -0.286021 0.864649 14 1 0 -3.566654 -0.919492 -0.681938 15 1 0 -3.108042 -1.676946 0.894682 16 6 0 1.375979 -0.462802 0.726426 17 8 0 0.961090 -1.288277 1.508964 18 8 0 1.864019 -0.809910 -0.513492 19 6 0 1.703738 -2.201023 -0.906581 20 1 0 2.379420 -2.282884 -1.764327 21 1 0 1.992187 -2.867974 -0.087535 22 1 0 0.659006 -2.358450 -1.195933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2495955 0.7425106 0.6199150 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 428.7012026092 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.009656 0.006510 -0.010574 Ang= 1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150427986120 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030794 -0.000219177 0.000727344 2 1 -0.000023754 0.000081493 0.000194326 3 6 -0.000810859 -0.000502346 0.000286879 4 1 -0.000007851 -0.000134305 -0.000013929 5 6 0.001236819 0.000041751 -0.000438814 6 6 -0.000757297 0.000707014 -0.001005921 7 1 0.000399558 0.000001243 -0.000071110 8 1 -0.000043817 -0.000137860 0.000122862 9 6 0.000110816 0.000050413 0.000049117 10 8 0.000092714 -0.000094085 0.000000491 11 8 -0.000184757 0.000170272 -0.000110386 12 6 0.000027852 -0.000024423 0.000061337 13 1 -0.000001949 -0.000029636 0.000040987 14 1 -0.000005091 0.000036325 0.000005519 15 1 0.000022012 -0.000008998 -0.000059767 16 6 0.000069503 0.000125362 0.000271762 17 8 -0.000244936 -0.000027391 -0.000038982 18 8 -0.000038331 0.000007330 0.000172168 19 6 0.000137609 0.000023857 -0.000171929 20 1 0.000058234 -0.000156728 -0.000007233 21 1 -0.000036641 0.000035347 0.000015896 22 1 -0.000030629 0.000054540 -0.000030617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236819 RMS 0.000302495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002370162 RMS 0.000493173 Search for a saddle point. Step number 20 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06267 0.00039 0.00074 0.00344 0.01566 Eigenvalues --- 0.01741 0.01964 0.02773 0.02915 0.03640 Eigenvalues --- 0.04014 0.04880 0.05538 0.06014 0.06027 Eigenvalues --- 0.06052 0.06067 0.06287 0.07357 0.09066 Eigenvalues --- 0.09278 0.11057 0.11314 0.11393 0.11440 Eigenvalues --- 0.13265 0.13745 0.14133 0.14247 0.14396 Eigenvalues --- 0.14661 0.14949 0.15014 0.17623 0.18242 Eigenvalues --- 0.21524 0.21930 0.24349 0.25884 0.25909 Eigenvalues --- 0.26004 0.26230 0.26272 0.26626 0.27128 Eigenvalues --- 0.27692 0.27718 0.30818 0.36212 0.36394 Eigenvalues --- 0.38667 0.39394 0.40975 0.47976 0.50639 Eigenvalues --- 0.51351 0.70488 0.90974 0.91046 1.00391 Eigenvectors required to have negative eigenvalues: D15 D16 D6 D11 D9 1 0.32668 0.28753 0.28084 0.27515 0.22134 A3 A5 D8 D13 D12 1 -0.21912 -0.21308 0.21124 0.20791 0.20314 RFO step: Lambda0=2.729697801D-05 Lambda=-6.27098976D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05269102 RMS(Int)= 0.00218778 Iteration 2 RMS(Cart)= 0.00229867 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03268 0.00001 0.00000 -0.00002 -0.00002 2.03266 R2 2.62444 0.00166 0.00000 0.00095 0.00095 2.62539 R3 2.68962 -0.00044 0.00000 0.00013 0.00013 2.68975 R4 2.03655 -0.00001 0.00000 -0.00027 -0.00027 2.03628 R5 2.68740 -0.00042 0.00000 0.00040 0.00040 2.68780 R6 2.07067 0.00005 0.00000 0.00055 0.00055 2.07122 R7 2.80167 -0.00008 0.00000 0.00018 0.00018 2.80184 R8 2.07133 0.00006 0.00000 0.00042 0.00042 2.07175 R9 2.80463 -0.00010 0.00000 -0.00022 -0.00022 2.80441 R10 2.28512 0.00003 0.00000 0.00009 0.00009 2.28520 R11 2.60239 0.00002 0.00000 -0.00024 -0.00024 2.60215 R12 2.74560 -0.00002 0.00000 0.00007 0.00007 2.74567 R13 2.06850 0.00001 0.00000 -0.00025 -0.00025 2.06825 R14 2.07230 -0.00001 0.00000 0.00045 0.00045 2.07275 R15 2.06940 -0.00001 0.00000 0.00013 0.00013 2.06953 R16 2.28798 0.00007 0.00000 0.00009 0.00009 2.28807 R17 2.60211 0.00006 0.00000 -0.00078 -0.00078 2.60133 R18 2.74850 0.00008 0.00000 0.00033 0.00033 2.74883 R19 2.06921 0.00005 0.00000 -0.00034 -0.00034 2.06886 R20 2.06911 -0.00002 0.00000 0.00044 0.00044 2.06955 R21 2.07007 0.00003 0.00000 0.00068 0.00068 2.07075 A1 2.26329 -0.00096 0.00000 0.00046 0.00046 2.26374 A2 2.20089 -0.00115 0.00000 -0.00004 -0.00004 2.20085 A3 1.81285 0.00215 0.00000 -0.00029 -0.00029 1.81256 A4 2.26867 -0.00115 0.00000 -0.00128 -0.00128 2.26739 A5 1.80165 0.00237 0.00000 -0.00019 -0.00019 1.80146 A6 2.20726 -0.00118 0.00000 0.00132 0.00132 2.20858 A7 2.09559 -0.00019 0.00000 -0.00166 -0.00166 2.09393 A8 2.17626 0.00028 0.00000 0.00234 0.00234 2.17860 A9 1.95940 -0.00008 0.00000 -0.00120 -0.00120 1.95820 A10 2.13544 0.00023 0.00000 -0.00074 -0.00074 2.13470 A11 2.09461 -0.00023 0.00000 0.00023 0.00023 2.09484 A12 1.99276 0.00000 0.00000 -0.00025 -0.00025 1.99251 A13 2.26720 -0.00006 0.00000 -0.00038 -0.00038 2.26682 A14 1.88289 0.00004 0.00000 -0.00002 -0.00002 1.88287 A15 2.13310 0.00001 0.00000 0.00040 0.00040 2.13350 A16 2.05146 -0.00001 0.00000 0.00182 0.00182 2.05328 A17 1.81014 0.00004 0.00000 0.00494 0.00494 1.81508 A18 1.94466 -0.00004 0.00000 0.00195 0.00195 1.94660 A19 1.85983 0.00000 0.00000 -0.00620 -0.00620 1.85363 A20 1.95046 0.00001 0.00000 -0.00135 -0.00135 1.94910 A21 1.95228 0.00000 0.00000 0.00060 0.00061 1.95288 A22 1.94058 -0.00001 0.00000 0.00016 0.00016 1.94075 A23 2.22330 0.00009 0.00000 -0.00034 -0.00034 2.22296 A24 1.92673 -0.00014 0.00000 -0.00103 -0.00103 1.92570 A25 2.13126 0.00005 0.00000 0.00136 0.00136 2.13262 A26 2.03243 0.00025 0.00000 0.00177 0.00177 2.03420 A27 1.78771 0.00025 0.00000 0.00320 0.00320 1.79090 A28 1.92987 -0.00008 0.00000 0.00336 0.00336 1.93322 A29 1.89014 -0.00011 0.00000 -0.00678 -0.00678 1.88336 A30 1.95829 -0.00006 0.00000 -0.00122 -0.00123 1.95706 A31 1.95072 -0.00001 0.00000 0.00046 0.00046 1.95118 A32 1.94046 0.00002 0.00000 0.00095 0.00095 1.94141 D1 0.59219 0.00000 0.00000 -0.00025 -0.00025 0.59194 D2 -2.65928 0.00031 0.00000 -0.00161 -0.00161 -2.66089 D3 -2.66475 0.00040 0.00000 0.00088 0.00088 -2.66386 D4 0.36697 0.00071 0.00000 -0.00047 -0.00047 0.36649 D5 0.65718 0.00008 0.00000 -0.00414 -0.00414 0.65304 D6 -2.11684 0.00006 0.00000 -0.00211 -0.00211 -2.11895 D7 -2.37456 -0.00031 0.00000 -0.00526 -0.00526 -2.37982 D8 1.13460 -0.00032 0.00000 -0.00324 -0.00324 1.13137 D9 1.02859 -0.00010 0.00000 0.00595 0.00595 1.03454 D10 -2.50076 -0.00012 0.00000 0.00358 0.00358 -2.49718 D11 -2.21768 0.00018 0.00000 0.00444 0.00444 -2.21323 D12 0.53616 0.00016 0.00000 0.00208 0.00207 0.53824 D13 -2.87970 0.00024 0.00000 0.01390 0.01390 -2.86580 D14 0.32753 0.00023 0.00000 0.01411 0.01410 0.34164 D15 0.60461 0.00025 0.00000 0.01594 0.01594 0.62055 D16 -2.47134 0.00024 0.00000 0.01615 0.01615 -2.45519 D17 0.20540 0.00009 0.00000 0.03741 0.03741 0.24281 D18 -2.93628 0.00008 0.00000 0.03582 0.03582 -2.90046 D19 2.98929 0.00013 0.00000 0.03511 0.03511 3.02440 D20 -0.15239 0.00012 0.00000 0.03352 0.03352 -0.11887 D21 -3.07838 0.00002 0.00000 -0.00322 -0.00322 -3.08160 D22 0.06313 0.00001 0.00000 -0.00466 -0.00466 0.05847 D23 -2.47820 -0.00009 0.00000 0.07625 0.07624 -2.40197 D24 -0.37742 -0.00008 0.00000 0.07859 0.07860 -0.29883 D25 1.74221 -0.00011 0.00000 0.07596 0.07596 1.81817 D26 -3.07325 0.00007 0.00000 0.00563 0.00563 -3.06762 D27 0.12991 0.00006 0.00000 0.00589 0.00589 0.13580 D28 -2.89116 0.00011 0.00000 0.07177 0.07176 -2.81939 D29 -0.80136 0.00014 0.00000 0.07370 0.07371 -0.72765 D30 1.32871 0.00005 0.00000 0.07257 0.07257 1.40129 Item Value Threshold Converged? Maximum Force 0.002370 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.188024 0.001800 NO RMS Displacement 0.053010 0.001200 NO Predicted change in Energy=-1.893745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.037741 0.229880 -0.037178 2 1 0 -1.225495 0.921202 -0.176208 3 6 0 -3.247842 0.134866 -0.713028 4 1 0 -3.480165 0.333935 -1.746238 5 6 0 -2.161349 -0.717541 1.017838 6 6 0 -4.115731 -0.443873 0.253838 7 1 0 -1.830610 -0.456596 2.029680 8 1 0 -4.317546 0.033036 1.220144 9 6 0 -5.146899 -1.424845 -0.166554 10 8 0 -5.267036 -2.024434 -1.209823 11 8 0 -6.030581 -1.582999 0.877584 12 6 0 -7.091955 -2.562644 0.719981 13 1 0 -7.976671 -2.061968 1.125530 14 1 0 -7.230303 -2.840578 -0.332014 15 1 0 -6.800431 -3.428850 1.323345 16 6 0 -2.285622 -2.182960 0.829631 17 8 0 -2.652007 -3.000044 1.644590 18 8 0 -1.837529 -2.544351 -0.420783 19 6 0 -1.987066 -3.944542 -0.785490 20 1 0 -1.285024 -4.050788 -1.618811 21 1 0 -1.728903 -4.594922 0.056966 22 1 0 -3.023716 -4.100820 -1.104398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075638 0.000000 3 C 1.389296 2.235260 0.000000 4 H 2.238816 2.809521 1.077555 0.000000 5 C 1.423357 2.233170 2.214263 3.238054 0.000000 6 C 2.203787 3.225187 1.422322 2.238132 2.116175 7 H 2.187706 2.670287 3.143378 4.195656 1.096042 8 H 2.610962 3.507053 2.211740 3.096962 2.292048 9 C 3.524445 4.569621 2.517489 2.892527 3.288855 10 O 4.109182 5.106778 2.997753 3.007084 4.039274 11 O 4.479519 5.519995 3.636584 4.130823 3.967322 12 C 5.823793 6.881547 4.909917 5.245707 5.272950 13 H 6.471116 7.494811 5.528852 5.848587 5.969677 14 H 6.039648 7.087523 4.985824 5.112837 5.658947 15 H 6.157966 7.228521 5.428423 5.882607 5.381971 16 C 2.575772 3.430947 2.945841 3.794311 1.482672 17 O 3.692976 4.552626 3.967498 4.826901 2.417309 18 O 2.807774 3.527670 3.041807 3.569260 2.347706 19 C 4.241266 4.962527 4.270407 4.632251 3.700797 20 H 4.625177 5.177386 4.710923 4.905169 4.339400 21 H 4.835593 5.543953 5.027023 5.532820 4.018005 22 H 4.567939 5.414410 4.259629 4.504149 4.085845 6 7 8 9 10 6 C 0.000000 7 H 2.894055 0.000000 8 H 1.096321 2.660816 0.000000 9 C 1.484030 4.093742 2.176276 0.000000 10 O 2.442536 4.976096 3.322568 1.209277 0.000000 11 O 2.313724 4.498429 2.379791 1.377001 2.266084 12 C 3.682987 5.816572 3.832110 2.421523 2.710008 13 H 4.276089 6.416290 4.217486 3.175377 3.577346 14 H 3.973409 6.357489 4.376187 2.524332 2.300230 15 H 4.154702 5.833723 4.261458 2.994996 3.277290 16 C 2.589452 2.151159 3.031808 3.123144 3.615707 17 O 3.257406 2.700392 3.486223 3.462077 3.992226 18 O 3.171329 3.219245 3.935232 3.502835 3.557305 19 C 4.226832 4.485023 5.027409 4.088581 3.824275 20 H 4.952732 5.150473 5.825245 4.890675 4.486625 21 H 4.792381 4.585596 5.428817 4.667123 4.553082 22 H 4.050996 4.952405 4.915919 3.542358 3.058591 11 12 13 14 15 11 O 0.000000 12 C 1.452948 0.000000 13 H 2.019444 1.094472 0.000000 14 H 2.117538 1.096851 1.813211 0.000000 15 H 2.049033 1.095147 1.814122 1.808610 0.000000 16 C 3.793016 4.822554 5.700020 5.121695 4.709511 17 O 3.743137 4.556244 5.431524 4.989308 4.182881 18 O 4.493510 5.376864 6.349239 5.401633 5.334296 19 C 4.969176 5.498725 6.562884 5.377352 5.280303 20 H 5.902735 6.434670 7.500997 6.202161 6.281943 21 H 5.315028 5.773393 6.825854 5.787438 5.355729 22 H 4.394191 4.716452 5.801833 4.458718 4.539720 16 17 18 19 20 16 C 0.000000 17 O 1.210794 0.000000 18 O 1.376563 2.266450 0.000000 19 C 2.408510 2.690634 1.454616 0.000000 20 H 3.238031 3.690866 2.002470 1.094795 0.000000 21 H 2.593166 2.432346 2.108290 1.095159 1.816959 22 H 2.821956 2.984428 2.072912 1.095796 1.813883 21 22 21 H 0.000000 22 H 1.808160 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.712383 1.966783 -0.096747 2 1 0 2.542666 2.644439 -0.188460 3 6 0 0.535828 1.900037 -0.832551 4 1 0 0.358647 2.112781 -1.873931 5 6 0 1.519768 1.012128 0.941269 6 6 0 -0.389117 1.328357 0.084324 7 1 0 1.804450 1.257707 1.970810 8 1 0 -0.630157 1.799975 1.044217 9 6 0 -1.415386 0.370233 -0.396418 10 8 0 -1.494207 -0.217467 -1.450337 11 8 0 -2.352476 0.218629 0.601084 12 6 0 -3.421932 -0.740029 0.381316 13 1 0 -4.316666 -0.227061 0.747626 14 1 0 -3.512798 -1.005730 -0.678980 15 1 0 -3.176131 -1.616903 0.989609 16 6 0 1.379012 -0.448994 0.732400 17 8 0 0.958187 -1.266713 1.519969 18 8 0 1.882140 -0.806998 -0.497893 19 6 0 1.726074 -2.200826 -0.883631 20 1 0 2.466621 -2.312192 -1.682232 21 1 0 1.930520 -2.863506 -0.036028 22 1 0 0.703923 -2.335258 -1.254986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2555268 0.7401731 0.6177489 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 428.6511057562 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006751 0.002616 -0.001950 Ang= 0.86 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) = -0.150451463430 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000512703 -0.000587705 0.000558204 2 1 -0.000072564 0.000083832 0.000193025 3 6 -0.000294908 -0.000603827 0.000608120 4 1 -0.000082759 -0.000131589 -0.000003080 5 6 0.001390701 0.000318843 -0.000338688 6 6 -0.000591468 0.001020677 -0.000978357 7 1 0.000182500 0.000014719 -0.000089706 8 1 0.000113634 -0.000211066 0.000070268 9 6 -0.000032436 -0.000055711 0.000002203 10 8 0.000068687 -0.000103781 -0.000041294 11 8 -0.000186313 0.000185713 -0.000103091 12 6 0.000053601 -0.000048239 0.000027762 13 1 0.000007856 -0.000018577 0.000050683 14 1 -0.000005230 0.000048612 0.000009644 15 1 0.000020628 -0.000018653 -0.000049803 16 6 0.000073029 0.000150938 0.000106184 17 8 -0.000216798 -0.000059922 -0.000009643 18 8 0.000051613 0.000016874 0.000113222 19 6 0.000032601 0.000041134 -0.000156831 20 1 0.000040253 -0.000086004 -0.000000625 21 1 -0.000034726 0.000005918 0.000018378 22 1 -0.000005197 0.000037817 0.000013425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390701 RMS 0.000318125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002095387 RMS 0.000441961 Search for a saddle point. Step number 21 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06222 0.00047 0.00068 0.00347 0.01566 Eigenvalues --- 0.01745 0.01963 0.02774 0.02915 0.03633 Eigenvalues --- 0.04018 0.04880 0.05540 0.06014 0.06027 Eigenvalues --- 0.06052 0.06067 0.06285 0.07360 0.09065 Eigenvalues --- 0.09278 0.11057 0.11313 0.11393 0.11440 Eigenvalues --- 0.13265 0.13748 0.14134 0.14247 0.14397 Eigenvalues --- 0.14662 0.14948 0.15014 0.17623 0.18242 Eigenvalues --- 0.21524 0.21931 0.24349 0.25884 0.25908 Eigenvalues --- 0.26003 0.26230 0.26272 0.26626 0.27128 Eigenvalues --- 0.27692 0.27718 0.30818 0.36212 0.36394 Eigenvalues --- 0.38663 0.39390 0.40971 0.47954 0.50639 Eigenvalues --- 0.51350 0.70488 0.90974 0.91046 1.00375 Eigenvectors required to have negative eigenvalues: D15 D6 D11 D16 D24 1 0.31294 0.28302 0.27413 0.27384 -0.22039 D9 A3 D25 D23 D8 1 0.21944 -0.21845 -0.21758 -0.21619 0.21318 RFO step: Lambda0=2.857672236D-05 Lambda=-4.59912746D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04042931 RMS(Int)= 0.00107458 Iteration 2 RMS(Cart)= 0.00117752 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 -0.00003 0.00000 0.00002 0.00002 2.03268 R2 2.62539 0.00100 0.00000 -0.00133 -0.00133 2.62406 R3 2.68975 -0.00068 0.00000 0.00047 0.00047 2.69023 R4 2.03628 0.00000 0.00000 -0.00020 -0.00020 2.03609 R5 2.68780 -0.00068 0.00000 0.00060 0.00060 2.68840 R6 2.07122 -0.00002 0.00000 -0.00048 -0.00048 2.07074 R7 2.80184 -0.00011 0.00000 0.00049 0.00049 2.80233 R8 2.07175 -0.00005 0.00000 -0.00024 -0.00024 2.07151 R9 2.80441 0.00009 0.00000 0.00073 0.00073 2.80514 R10 2.28520 0.00008 0.00000 0.00008 0.00008 2.28528 R11 2.60215 0.00000 0.00000 -0.00026 -0.00026 2.60189 R12 2.74567 -0.00004 0.00000 0.00009 0.00009 2.74576 R13 2.06825 0.00000 0.00000 -0.00015 -0.00015 2.06810 R14 2.07275 -0.00002 0.00000 0.00011 0.00011 2.07286 R15 2.06953 -0.00001 0.00000 0.00007 0.00007 2.06960 R16 2.28807 0.00010 0.00000 0.00010 0.00010 2.28817 R17 2.60133 0.00003 0.00000 -0.00073 -0.00073 2.60060 R18 2.74883 0.00003 0.00000 0.00027 0.00027 2.74909 R19 2.06886 0.00003 0.00000 -0.00024 -0.00024 2.06862 R20 2.06955 0.00000 0.00000 0.00021 0.00021 2.06976 R21 2.07075 0.00000 0.00000 0.00050 0.00050 2.07126 A1 2.26374 -0.00095 0.00000 0.00038 0.00038 2.26412 A2 2.20085 -0.00108 0.00000 -0.00018 -0.00018 2.20066 A3 1.81256 0.00207 0.00000 -0.00012 -0.00012 1.81244 A4 2.26739 -0.00093 0.00000 0.00102 0.00102 2.26840 A5 1.80146 0.00210 0.00000 -0.00075 -0.00075 1.80071 A6 2.20858 -0.00112 0.00000 -0.00010 -0.00010 2.20849 A7 2.09393 -0.00001 0.00000 0.00061 0.00061 2.09454 A8 2.17860 -0.00006 0.00000 -0.00188 -0.00188 2.17673 A9 1.95820 0.00008 0.00000 0.00142 0.00142 1.95963 A10 2.13470 0.00018 0.00000 0.00003 0.00003 2.13472 A11 2.09484 -0.00023 0.00000 -0.00032 -0.00032 2.09452 A12 1.99251 0.00006 0.00000 0.00030 0.00030 1.99281 A13 2.26682 -0.00004 0.00000 -0.00048 -0.00048 2.26634 A14 1.88287 0.00003 0.00000 0.00015 0.00015 1.88302 A15 2.13350 0.00001 0.00000 0.00033 0.00033 2.13383 A16 2.05328 -0.00005 0.00000 0.00045 0.00045 2.05373 A17 1.81508 0.00001 0.00000 0.00292 0.00292 1.81800 A18 1.94660 -0.00004 0.00000 0.00033 0.00032 1.94693 A19 1.85363 0.00001 0.00000 -0.00298 -0.00298 1.85065 A20 1.94910 0.00002 0.00000 -0.00057 -0.00057 1.94854 A21 1.95288 0.00000 0.00000 0.00046 0.00046 1.95335 A22 1.94075 0.00000 0.00000 -0.00010 -0.00010 1.94065 A23 2.22296 0.00012 0.00000 0.00038 0.00038 2.22334 A24 1.92570 -0.00017 0.00000 -0.00154 -0.00154 1.92416 A25 2.13262 0.00006 0.00000 0.00133 0.00133 2.13395 A26 2.03420 0.00015 0.00000 0.00101 0.00101 2.03520 A27 1.79090 0.00014 0.00000 0.00203 0.00203 1.79293 A28 1.93322 -0.00003 0.00000 0.00102 0.00102 1.93424 A29 1.88336 -0.00008 0.00000 -0.00342 -0.00342 1.87995 A30 1.95706 -0.00003 0.00000 -0.00057 -0.00057 1.95649 A31 1.95118 0.00002 0.00000 0.00072 0.00072 1.95190 A32 1.94141 -0.00001 0.00000 0.00022 0.00022 1.94163 D1 0.59194 -0.00001 0.00000 -0.00204 -0.00204 0.58989 D2 -2.66089 0.00035 0.00000 -0.00043 -0.00043 -2.66132 D3 -2.66386 0.00030 0.00000 -0.00141 -0.00141 -2.66528 D4 0.36649 0.00066 0.00000 0.00021 0.00021 0.36670 D5 0.65304 0.00010 0.00000 0.00159 0.00159 0.65463 D6 -2.11895 0.00003 0.00000 0.00074 0.00074 -2.11821 D7 -2.37982 -0.00019 0.00000 0.00094 0.00094 -2.37888 D8 1.13137 -0.00026 0.00000 0.00009 0.00009 1.13146 D9 1.03454 -0.00025 0.00000 0.00341 0.00341 1.03795 D10 -2.49718 -0.00020 0.00000 0.00349 0.00349 -2.49368 D11 -2.21323 0.00010 0.00000 0.00505 0.00505 -2.20818 D12 0.53824 0.00015 0.00000 0.00513 0.00513 0.54337 D13 -2.86580 0.00024 0.00000 0.01771 0.01771 -2.84809 D14 0.34164 0.00016 0.00000 0.01465 0.01465 0.35629 D15 0.62055 0.00019 0.00000 0.01700 0.01700 0.63756 D16 -2.45519 0.00011 0.00000 0.01395 0.01395 -2.44125 D17 0.24281 0.00006 0.00000 0.04525 0.04525 0.28807 D18 -2.90046 0.00003 0.00000 0.04338 0.04338 -2.85708 D19 3.02440 0.00013 0.00000 0.04528 0.04528 3.06968 D20 -0.11887 0.00011 0.00000 0.04341 0.04341 -0.07547 D21 -3.08160 0.00004 0.00000 -0.00200 -0.00200 -3.08360 D22 0.05847 0.00001 0.00000 -0.00370 -0.00370 0.05476 D23 -2.40197 -0.00010 0.00000 0.03676 0.03676 -2.36521 D24 -0.29883 -0.00009 0.00000 0.03802 0.03802 -0.26081 D25 1.81817 -0.00011 0.00000 0.03619 0.03619 1.85436 D26 -3.06762 0.00015 0.00000 0.01277 0.01277 -3.05485 D27 0.13580 0.00007 0.00000 0.00993 0.00993 0.14573 D28 -2.81939 0.00006 0.00000 0.02365 0.02365 -2.79574 D29 -0.72765 0.00009 0.00000 0.02462 0.02462 -0.70303 D30 1.40129 0.00001 0.00000 0.02331 0.02331 1.42460 Item Value Threshold Converged? Maximum Force 0.002095 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.126411 0.001800 NO RMS Displacement 0.040550 0.001200 NO Predicted change in Energy=-9.037550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.044184 0.229125 -0.038368 2 1 0 -1.235981 0.924381 -0.181368 3 6 0 -3.257480 0.129157 -0.706285 4 1 0 -3.498711 0.329728 -1.737050 5 6 0 -2.156321 -0.721057 1.015785 6 6 0 -4.115613 -0.455709 0.266053 7 1 0 -1.821576 -0.460690 2.026182 8 1 0 -4.315554 0.020169 1.233115 9 6 0 -5.141704 -1.445060 -0.148447 10 8 0 -5.238965 -2.076783 -1.175052 11 8 0 -6.050242 -1.567729 0.878811 12 6 0 -7.114063 -2.545477 0.725547 13 1 0 -8.012942 -2.017679 1.058921 14 1 0 -7.204979 -2.882313 -0.314400 15 1 0 -6.858325 -3.377470 1.390239 16 6 0 -2.274148 -2.186647 0.822788 17 8 0 -2.647339 -3.007057 1.631372 18 8 0 -1.814094 -2.541212 -0.424810 19 6 0 -1.969364 -3.937044 -0.804103 20 1 0 -1.240832 -4.049539 -1.613353 21 1 0 -1.750494 -4.597128 0.042066 22 1 0 -2.997308 -4.073802 -1.159040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075649 0.000000 3 C 1.388594 2.234810 0.000000 4 H 2.238592 2.809574 1.077450 0.000000 5 C 1.423608 2.233309 2.213806 3.237941 0.000000 6 C 2.202836 3.224455 1.422638 2.238281 2.114552 7 H 2.188096 2.671070 3.142629 4.195171 1.095786 8 H 2.611409 3.507439 2.211938 3.095956 2.293237 9 C 3.522733 4.568370 2.517865 2.893607 3.285138 10 O 4.100718 5.100811 3.002032 3.022519 4.017519 11 O 4.485354 5.523739 3.632007 4.117449 3.987259 12 C 5.829722 6.885801 4.906837 5.234688 5.290743 13 H 6.471340 7.491410 5.508110 5.805691 5.998591 14 H 6.032500 7.080788 4.980490 5.106620 5.650608 15 H 6.182588 7.251663 5.445909 5.900022 5.413463 16 C 2.574961 3.429958 2.944138 3.792686 1.482931 17 O 3.691164 4.553477 3.958881 4.817181 2.417817 18 O 2.806607 3.521905 3.048517 3.578017 2.346358 19 C 4.236615 4.955714 4.266473 4.627595 3.699935 20 H 4.629569 5.175952 4.727699 4.928620 4.339272 21 H 4.835849 5.549928 5.016851 5.522266 4.017057 22 H 4.547475 5.388872 4.235273 4.469516 4.083873 6 7 8 9 10 6 C 0.000000 7 H 2.891485 0.000000 8 H 1.096196 2.660848 0.000000 9 C 1.484416 4.089163 2.176725 0.000000 10 O 2.442660 4.953606 3.324028 1.209319 0.000000 11 O 2.314056 4.519250 2.378254 1.376861 2.266200 12 C 3.683609 5.835103 3.830381 2.421773 2.710709 13 H 4.272887 6.456998 4.225380 3.166959 3.562173 14 H 3.971086 6.350089 4.378125 2.519989 2.292338 15 H 4.162085 5.854987 4.246683 3.008080 3.300732 16 C 2.587873 2.152187 3.034096 3.117070 3.576811 17 O 3.244888 2.705872 3.479317 3.439396 3.931661 18 O 3.181761 3.214964 3.945464 3.514387 3.536707 19 C 4.227447 4.485242 5.031341 4.087005 3.780008 20 H 4.971131 5.144251 5.841131 4.913864 4.479837 21 H 4.774443 4.588234 5.414569 4.633803 4.472465 22 H 4.046244 4.958081 4.921460 3.539776 3.002227 11 12 13 14 15 11 O 0.000000 12 C 1.452996 0.000000 13 H 2.021654 1.094391 0.000000 14 H 2.117853 1.096911 1.812844 0.000000 15 H 2.046880 1.095184 1.814371 1.808630 0.000000 16 C 3.826889 4.854173 5.746134 5.107861 4.770193 17 O 3.770645 4.580961 5.486006 4.957185 4.234119 18 O 4.537846 5.423376 6.395409 5.402794 5.425679 19 C 5.009932 5.544746 6.609058 5.363201 5.387968 20 H 5.958245 6.498269 7.558503 6.214560 6.405425 21 H 5.325902 5.783104 6.848781 5.728793 5.421722 22 H 4.444507 4.778610 5.856925 4.453938 4.678799 16 17 18 19 20 16 C 0.000000 17 O 1.210847 0.000000 18 O 1.376178 2.266978 0.000000 19 C 2.409057 2.693708 1.454757 0.000000 20 H 3.236185 3.686905 2.004074 1.094669 0.000000 21 H 2.587307 2.420444 2.109220 1.095270 1.816597 22 H 2.830540 3.007794 2.070729 1.096062 1.814441 21 22 21 H 0.000000 22 H 1.808611 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.694280 1.977330 -0.118487 2 1 0 2.518128 2.661613 -0.218750 3 6 0 0.519897 1.888446 -0.854093 4 1 0 0.340453 2.085809 -1.898003 5 6 0 1.510063 1.034962 0.932544 6 6 0 -0.399711 1.320143 0.070706 7 1 0 1.789903 1.297209 1.959025 8 1 0 -0.648422 1.804267 1.022237 9 6 0 -1.413015 0.341155 -0.396506 10 8 0 -1.459588 -0.295462 -1.423640 11 8 0 -2.380179 0.235960 0.577801 12 6 0 -3.445907 -0.729388 0.369176 13 1 0 -4.355538 -0.188463 0.647857 14 1 0 -3.481623 -1.071306 -0.672472 15 1 0 -3.239147 -1.560490 1.051781 16 6 0 1.384756 -0.430182 0.740877 17 8 0 0.955601 -1.241019 1.531143 18 8 0 1.910690 -0.797923 -0.476508 19 6 0 1.759524 -2.193969 -0.856672 20 1 0 2.531552 -2.320369 -1.622371 21 1 0 1.921317 -2.851631 0.004096 22 1 0 0.751848 -2.320064 -1.269030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2654219 0.7366657 0.6148795 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 428.6222297194 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.008034 0.002986 -0.003213 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150463031768 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064160 -0.000307872 0.000332332 2 1 -0.000032852 0.000051051 0.000153059 3 6 -0.000418947 -0.000326751 0.000394782 4 1 -0.000035442 -0.000092865 0.000001290 5 6 0.000763301 0.000117809 -0.000263852 6 6 -0.000340479 0.000519843 -0.000651679 7 1 0.000158383 0.000013339 -0.000041807 8 1 0.000010249 -0.000080366 0.000033507 9 6 0.000084096 -0.000082269 0.000046858 10 8 0.000047737 -0.000031719 -0.000017832 11 8 -0.000186300 0.000203511 -0.000091974 12 6 0.000067099 -0.000074552 0.000032692 13 1 0.000032920 0.000001658 0.000057809 14 1 -0.000042465 0.000017104 -0.000019295 15 1 0.000010678 -0.000019293 -0.000045284 16 6 -0.000035557 0.000075586 0.000093049 17 8 -0.000090528 -0.000020178 -0.000026431 18 8 0.000101231 0.000026220 0.000014913 19 6 -0.000004324 0.000004939 -0.000027006 20 1 0.000020041 -0.000008470 0.000018255 21 1 -0.000028689 0.000002991 0.000003092 22 1 -0.000015991 0.000010286 0.000003523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763301 RMS 0.000189090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001326062 RMS 0.000272554 Search for a saddle point. Step number 22 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06108 0.00063 0.00071 0.00344 0.01566 Eigenvalues --- 0.01744 0.01962 0.02775 0.02915 0.03622 Eigenvalues --- 0.04013 0.04879 0.05541 0.06014 0.06027 Eigenvalues --- 0.06052 0.06067 0.06277 0.07360 0.09059 Eigenvalues --- 0.09278 0.11056 0.11312 0.11393 0.11440 Eigenvalues --- 0.13265 0.13744 0.14134 0.14247 0.14397 Eigenvalues --- 0.14661 0.14948 0.15014 0.17623 0.18242 Eigenvalues --- 0.21524 0.21931 0.24349 0.25884 0.25908 Eigenvalues --- 0.26000 0.26230 0.26272 0.26626 0.27127 Eigenvalues --- 0.27692 0.27718 0.30818 0.36211 0.36394 Eigenvalues --- 0.38654 0.39377 0.40962 0.47896 0.50637 Eigenvalues --- 0.51347 0.70488 0.90973 0.91046 1.00355 Eigenvectors required to have negative eigenvalues: D15 D6 D11 D16 D24 1 0.30449 0.28470 0.27275 0.26647 -0.25849 D25 D23 D9 A3 D8 1 -0.25422 -0.25311 0.21837 -0.21742 0.21480 RFO step: Lambda0=1.011122043D-05 Lambda=-1.84450888D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01943060 RMS(Int)= 0.00021526 Iteration 2 RMS(Cart)= 0.00027179 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03268 -0.00001 0.00000 -0.00001 -0.00001 2.03268 R2 2.62406 0.00080 0.00000 -0.00004 -0.00004 2.62402 R3 2.69023 -0.00038 0.00000 0.00002 0.00002 2.69025 R4 2.03609 -0.00001 0.00000 -0.00011 -0.00011 2.03597 R5 2.68840 -0.00044 0.00000 -0.00001 -0.00001 2.68839 R6 2.07074 0.00001 0.00000 0.00005 0.00005 2.07079 R7 2.80233 -0.00010 0.00000 -0.00003 -0.00003 2.80230 R8 2.07151 -0.00001 0.00000 -0.00001 -0.00001 2.07150 R9 2.80514 -0.00001 0.00000 0.00017 0.00017 2.80531 R10 2.28528 0.00003 0.00000 -0.00003 -0.00003 2.28525 R11 2.60189 0.00002 0.00000 0.00003 0.00003 2.60193 R12 2.74576 0.00000 0.00000 -0.00001 -0.00001 2.74576 R13 2.06810 -0.00001 0.00000 -0.00002 -0.00002 2.06808 R14 2.07286 0.00002 0.00000 0.00005 0.00005 2.07291 R15 2.06960 -0.00001 0.00000 -0.00005 -0.00005 2.06955 R16 2.28817 0.00002 0.00000 0.00011 0.00011 2.28828 R17 2.60060 0.00000 0.00000 -0.00035 -0.00035 2.60025 R18 2.74909 -0.00001 0.00000 0.00023 0.00023 2.74932 R19 2.06862 0.00000 0.00000 -0.00017 -0.00017 2.06845 R20 2.06976 -0.00001 0.00000 0.00009 0.00009 2.06985 R21 2.07126 0.00001 0.00000 0.00037 0.00037 2.07163 A1 2.26412 -0.00051 0.00000 0.00048 0.00048 2.26460 A2 2.20066 -0.00066 0.00000 -0.00045 -0.00045 2.20021 A3 1.81244 0.00119 0.00000 -0.00004 -0.00004 1.81239 A4 2.26840 -0.00061 0.00000 -0.00024 -0.00024 2.26817 A5 1.80071 0.00133 0.00000 0.00013 0.00013 1.80084 A6 2.20849 -0.00070 0.00000 0.00007 0.00007 2.20855 A7 2.09454 -0.00006 0.00000 -0.00020 -0.00020 2.09434 A8 2.17673 0.00006 0.00000 0.00005 0.00005 2.17678 A9 1.95963 0.00001 0.00000 0.00035 0.00035 1.95997 A10 2.13472 0.00011 0.00000 -0.00063 -0.00063 2.13410 A11 2.09452 -0.00014 0.00000 0.00014 0.00014 2.09466 A12 1.99281 0.00003 0.00000 0.00018 0.00018 1.99298 A13 2.26634 -0.00004 0.00000 -0.00006 -0.00006 2.26628 A14 1.88302 0.00002 0.00000 0.00002 0.00002 1.88304 A15 2.13383 0.00003 0.00000 0.00004 0.00004 2.13386 A16 2.05373 0.00002 0.00000 0.00014 0.00014 2.05386 A17 1.81800 -0.00006 0.00000 0.00045 0.00045 1.81845 A18 1.94693 0.00003 0.00000 0.00007 0.00007 1.94700 A19 1.85065 0.00002 0.00000 -0.00035 -0.00035 1.85030 A20 1.94854 0.00001 0.00000 -0.00002 -0.00002 1.94851 A21 1.95335 0.00000 0.00000 0.00012 0.00012 1.95347 A22 1.94065 -0.00001 0.00000 -0.00024 -0.00024 1.94041 A23 2.22334 0.00006 0.00000 -0.00043 -0.00043 2.22290 A24 1.92416 -0.00006 0.00000 -0.00008 -0.00008 1.92408 A25 2.13395 0.00001 0.00000 0.00056 0.00056 2.13451 A26 2.03520 -0.00005 0.00000 0.00002 0.00002 2.03523 A27 1.79293 0.00001 0.00000 0.00073 0.00073 1.79366 A28 1.93424 0.00000 0.00000 0.00081 0.00081 1.93506 A29 1.87995 -0.00002 0.00000 -0.00204 -0.00204 1.87791 A30 1.95649 0.00000 0.00000 -0.00018 -0.00018 1.95631 A31 1.95190 0.00002 0.00000 0.00048 0.00048 1.95238 A32 1.94163 -0.00001 0.00000 0.00016 0.00016 1.94180 D1 0.58989 0.00002 0.00000 -0.00040 -0.00040 0.58949 D2 -2.66132 0.00017 0.00000 -0.00076 -0.00076 -2.66208 D3 -2.66528 0.00020 0.00000 -0.00057 -0.00057 -2.66585 D4 0.36670 0.00036 0.00000 -0.00093 -0.00093 0.36577 D5 0.65463 0.00004 0.00000 -0.00026 -0.00026 0.65437 D6 -2.11821 0.00000 0.00000 -0.00102 -0.00102 -2.11923 D7 -2.37888 -0.00014 0.00000 -0.00018 -0.00018 -2.37906 D8 1.13146 -0.00018 0.00000 -0.00094 -0.00094 1.13052 D9 1.03795 -0.00006 0.00000 0.00385 0.00385 1.04180 D10 -2.49368 -0.00005 0.00000 0.00293 0.00293 -2.49075 D11 -2.20818 0.00008 0.00000 0.00348 0.00348 -2.20470 D12 0.54337 0.00009 0.00000 0.00257 0.00257 0.54594 D13 -2.84809 0.00012 0.00000 0.00505 0.00505 -2.84305 D14 0.35629 0.00010 0.00000 0.00418 0.00418 0.36047 D15 0.63756 0.00010 0.00000 0.00444 0.00443 0.64199 D16 -2.44125 0.00008 0.00000 0.00357 0.00357 -2.43768 D17 0.28807 0.00004 0.00000 0.02909 0.02909 0.31716 D18 -2.85708 0.00004 0.00000 0.02836 0.02836 -2.82872 D19 3.06968 0.00007 0.00000 0.02807 0.02807 3.09775 D20 -0.07547 0.00007 0.00000 0.02734 0.02734 -0.04813 D21 -3.08360 0.00003 0.00000 -0.00050 -0.00050 -3.08410 D22 0.05476 0.00003 0.00000 -0.00117 -0.00117 0.05360 D23 -2.36521 -0.00011 0.00000 0.00609 0.00609 -2.35912 D24 -0.26081 -0.00011 0.00000 0.00637 0.00637 -0.25443 D25 1.85436 -0.00009 0.00000 0.00590 0.00590 1.86027 D26 -3.05485 0.00008 0.00000 0.00810 0.00810 -3.04675 D27 0.14573 0.00006 0.00000 0.00733 0.00733 0.15306 D28 -2.79574 0.00004 0.00000 0.01504 0.01504 -2.78070 D29 -0.70303 0.00005 0.00000 0.01563 0.01563 -0.68740 D30 1.42460 0.00002 0.00000 0.01501 0.01501 1.43961 Item Value Threshold Converged? Maximum Force 0.001326 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.063774 0.001800 NO RMS Displacement 0.019425 0.001200 NO Predicted change in Energy=-4.203884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.046849 0.230839 -0.038960 2 1 0 -1.241597 0.929064 -0.184104 3 6 0 -3.262542 0.127159 -0.701884 4 1 0 -3.508672 0.328475 -1.731283 5 6 0 -2.151143 -0.720923 1.014589 6 6 0 -4.114253 -0.463075 0.272849 7 1 0 -1.812919 -0.460318 2.023796 8 1 0 -4.314502 0.012338 1.240067 9 6 0 -5.135653 -1.458644 -0.138668 10 8 0 -5.217396 -2.110531 -1.153937 11 8 0 -6.060688 -1.559778 0.876162 12 6 0 -7.124308 -2.538046 0.724856 13 1 0 -8.028235 -2.000521 1.027589 14 1 0 -7.195468 -2.899437 -0.308392 15 1 0 -6.884017 -3.354622 1.413936 16 6 0 -2.265587 -2.186618 0.820483 17 8 0 -2.637149 -3.008136 1.628777 18 8 0 -1.805550 -2.538919 -0.427556 19 6 0 -1.967138 -3.932708 -0.812150 20 1 0 -1.227160 -4.050877 -1.610002 21 1 0 -1.768308 -4.597031 0.035706 22 1 0 -2.991088 -4.057526 -1.183271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075646 0.000000 3 C 1.388571 2.235031 0.000000 4 H 2.238397 2.809644 1.077391 0.000000 5 C 1.423619 2.233068 2.213760 3.237891 0.000000 6 C 2.202930 3.224749 1.422636 2.238264 2.114348 7 H 2.188008 2.670508 3.142589 4.195044 1.095814 8 H 2.612643 3.508760 2.211556 3.094872 2.295351 9 C 3.522073 4.568028 2.518040 2.894354 3.283524 10 O 4.096042 5.097714 3.005505 3.033449 4.004425 11 O 4.489394 5.526494 3.628444 4.108169 4.000923 12 C 5.833586 6.888638 4.904298 5.227082 5.302664 13 H 6.472517 7.490602 5.498175 5.784639 6.014795 14 H 6.031542 7.079650 4.978256 5.102597 5.651674 15 H 6.193919 7.262272 5.451108 5.903437 5.431018 16 C 2.574992 3.430047 2.943652 3.792422 1.482915 17 O 3.690631 4.553640 3.956409 4.814824 2.417596 18 O 2.807274 3.521962 3.050583 3.580820 2.346129 19 C 4.235481 4.955570 4.262951 4.623723 3.699513 20 H 4.633914 5.180078 4.735341 4.939507 4.339449 21 H 4.836475 5.555490 5.009466 5.514683 4.016091 22 H 4.537743 5.378209 4.221021 4.450305 4.082771 6 7 8 9 10 6 C 0.000000 7 H 2.891706 0.000000 8 H 1.096189 2.663748 0.000000 9 C 1.484506 4.088210 2.176921 0.000000 10 O 2.442694 4.940815 3.324612 1.209302 0.000000 11 O 2.314164 4.535352 2.377633 1.376880 2.266224 12 C 3.683781 5.849363 3.829479 2.421886 2.710894 13 H 4.272310 6.480340 4.229488 3.165568 3.559772 14 H 3.970842 6.352971 4.379055 2.519431 2.291307 15 H 4.163499 5.870687 4.238993 3.010331 3.304446 16 C 2.586131 2.152436 3.034719 3.112426 3.552084 17 O 3.240017 2.706801 3.476762 3.430351 3.899598 18 O 3.182735 3.213995 3.947749 3.512839 3.514518 19 C 4.222047 4.485963 5.028430 4.076035 3.741834 20 H 4.975215 5.141956 5.845023 4.915365 4.460373 21 H 4.759127 4.589868 5.401841 4.606397 4.415217 22 H 4.037557 4.961176 4.918109 3.527683 2.957719 11 12 13 14 15 11 O 0.000000 12 C 1.452993 0.000000 13 H 2.021986 1.094379 0.000000 14 H 2.117919 1.096936 1.812842 0.000000 15 H 2.046592 1.095156 1.814412 1.808482 0.000000 16 C 3.846924 4.872352 5.769371 5.107465 4.800658 17 O 3.792729 4.601375 5.517293 4.954060 4.266392 18 O 4.556819 5.442172 6.413200 5.403276 5.463268 19 C 5.023778 5.559125 6.622302 5.353210 5.428199 20 H 5.979096 6.520473 7.577300 6.216165 6.452055 21 H 5.325017 5.779367 6.849262 5.696868 5.441837 22 H 4.461217 4.799300 5.872991 4.447853 4.732278 16 17 18 19 20 16 C 0.000000 17 O 1.210904 0.000000 18 O 1.375991 2.267207 0.000000 19 C 2.409023 2.694786 1.454879 0.000000 20 H 3.234354 3.683079 2.004678 1.094578 0.000000 21 H 2.583264 2.411919 2.109935 1.095316 1.816447 22 H 2.835786 3.022269 2.069487 1.096259 1.814824 21 22 21 H 0.000000 22 H 1.808912 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.688933 1.980901 -0.133772 2 1 0 2.510061 2.667505 -0.240253 3 6 0 0.513654 1.881736 -0.866584 4 1 0 0.331770 2.070871 -1.911533 5 6 0 1.510224 1.045884 0.924765 6 6 0 -0.401878 1.315743 0.063655 7 1 0 1.791008 1.317221 1.948653 8 1 0 -0.653386 1.807512 1.010511 9 6 0 -1.409336 0.326247 -0.394259 10 8 0 -1.438643 -0.339381 -1.403462 11 8 0 -2.394329 0.250708 0.564845 12 6 0 -3.459201 -0.717204 0.363892 13 1 0 -4.372756 -0.164826 0.604643 14 1 0 -3.473245 -1.092771 -0.666652 15 1 0 -3.270580 -1.526388 1.077341 16 6 0 1.389225 -0.421053 0.744511 17 8 0 0.959969 -1.226310 1.540494 18 8 0 1.918294 -0.796853 -0.468836 19 6 0 1.762475 -2.194125 -0.843030 20 1 0 2.547098 -2.332531 -1.593571 21 1 0 1.902166 -2.848285 0.024310 22 1 0 0.760952 -2.312404 -1.272849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703445 0.7356823 0.6137850 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 428.6670002217 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004780 0.000903 -0.000683 Ang= 0.56 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) = -0.150469199666 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162314 -0.000237798 0.000259878 2 1 -0.000041899 0.000055996 0.000108044 3 6 -0.000192502 -0.000286269 0.000267349 4 1 -0.000026336 -0.000076802 -0.000005997 5 6 0.000609794 0.000120658 -0.000175908 6 6 -0.000279398 0.000478673 -0.000472730 7 1 0.000123823 0.000003175 -0.000050843 8 1 0.000025605 -0.000091524 0.000041303 9 6 0.000046402 -0.000079208 0.000075515 10 8 0.000026384 -0.000032739 -0.000034649 11 8 -0.000148913 0.000185927 -0.000096272 12 6 0.000056072 -0.000072206 0.000021459 13 1 0.000031976 0.000000737 0.000054892 14 1 -0.000047936 0.000020887 -0.000022320 15 1 0.000017846 -0.000024019 -0.000034457 16 6 -0.000015116 0.000026106 0.000069391 17 8 -0.000089077 -0.000021117 -0.000018912 18 8 0.000083697 0.000017222 0.000026167 19 6 0.000004187 0.000006260 -0.000027253 20 1 0.000011588 -0.000010120 0.000009015 21 1 -0.000015847 0.000003333 0.000001161 22 1 -0.000018035 0.000012827 0.000005167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609794 RMS 0.000149058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993172 RMS 0.000209479 Search for a saddle point. Step number 23 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05857 0.00067 0.00095 0.00314 0.01565 Eigenvalues --- 0.01743 0.01960 0.02775 0.02912 0.03600 Eigenvalues --- 0.04006 0.04878 0.05541 0.06014 0.06027 Eigenvalues --- 0.06052 0.06066 0.06253 0.07353 0.09041 Eigenvalues --- 0.09277 0.11054 0.11311 0.11393 0.11440 Eigenvalues --- 0.13265 0.13737 0.14133 0.14247 0.14396 Eigenvalues --- 0.14660 0.14948 0.15014 0.17623 0.18241 Eigenvalues --- 0.21524 0.21931 0.24348 0.25884 0.25908 Eigenvalues --- 0.25994 0.26230 0.26272 0.26625 0.27126 Eigenvalues --- 0.27692 0.27718 0.30817 0.36210 0.36393 Eigenvalues --- 0.38624 0.39348 0.40936 0.47750 0.50635 Eigenvalues --- 0.51341 0.70488 0.90972 0.91046 1.00303 Eigenvectors required to have negative eigenvalues: D15 D6 D24 D25 D23 1 0.30565 0.28983 -0.28004 -0.27441 -0.27396 D11 D16 D8 D9 A3 1 0.27054 0.26862 0.21892 0.21573 -0.21565 RFO step: Lambda0=5.877793767D-06 Lambda=-1.37659850D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01747007 RMS(Int)= 0.00014824 Iteration 2 RMS(Cart)= 0.00024891 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03268 -0.00001 0.00000 0.00002 0.00002 2.03270 R2 2.62402 0.00053 0.00000 -0.00011 -0.00011 2.62390 R3 2.69025 -0.00028 0.00000 -0.00005 -0.00005 2.69020 R4 2.03597 0.00000 0.00000 -0.00010 -0.00010 2.03587 R5 2.68839 -0.00032 0.00000 -0.00007 -0.00007 2.68832 R6 2.07079 -0.00001 0.00000 -0.00013 -0.00013 2.07066 R7 2.80230 -0.00004 0.00000 0.00013 0.00013 2.80243 R8 2.07150 -0.00001 0.00000 -0.00005 -0.00005 2.07145 R9 2.80531 0.00002 0.00000 0.00030 0.00030 2.80561 R10 2.28525 0.00004 0.00000 -0.00002 -0.00002 2.28523 R11 2.60193 0.00000 0.00000 0.00004 0.00004 2.60197 R12 2.74576 0.00001 0.00000 0.00004 0.00004 2.74579 R13 2.06808 -0.00001 0.00000 0.00000 0.00000 2.06808 R14 2.07291 0.00002 0.00000 -0.00002 -0.00002 2.07288 R15 2.06955 0.00000 0.00000 -0.00004 -0.00004 2.06950 R16 2.28828 0.00003 0.00000 0.00011 0.00011 2.28839 R17 2.60025 0.00000 0.00000 -0.00039 -0.00039 2.59986 R18 2.74932 -0.00001 0.00000 0.00021 0.00021 2.74953 R19 2.06845 0.00000 0.00000 -0.00016 -0.00016 2.06829 R20 2.06985 0.00000 0.00000 0.00004 0.00004 2.06989 R21 2.07163 0.00001 0.00000 0.00043 0.00043 2.07206 A1 2.26460 -0.00044 0.00000 0.00002 0.00002 2.26462 A2 2.20021 -0.00051 0.00000 -0.00022 -0.00022 2.20000 A3 1.81239 0.00097 0.00000 0.00013 0.00013 1.81253 A4 2.26817 -0.00045 0.00000 -0.00010 -0.00010 2.26807 A5 1.80084 0.00099 0.00000 0.00000 0.00000 1.80084 A6 2.20855 -0.00052 0.00000 0.00010 0.00010 2.20865 A7 2.09434 -0.00004 0.00000 0.00022 0.00022 2.09456 A8 2.17678 0.00004 0.00000 -0.00033 -0.00033 2.17645 A9 1.95997 0.00001 0.00000 0.00056 0.00056 1.96053 A10 2.13410 0.00011 0.00000 -0.00032 -0.00032 2.13378 A11 2.09466 -0.00011 0.00000 0.00028 0.00028 2.09494 A12 1.99298 0.00001 0.00000 0.00000 0.00000 1.99299 A13 2.26628 -0.00003 0.00000 0.00008 0.00008 2.26635 A14 1.88304 0.00001 0.00000 0.00005 0.00005 1.88309 A15 2.13386 0.00002 0.00000 -0.00013 -0.00013 2.13373 A16 2.05386 0.00001 0.00000 -0.00019 -0.00019 2.05367 A17 1.81845 -0.00005 0.00000 -0.00044 -0.00044 1.81801 A18 1.94700 0.00004 0.00000 -0.00025 -0.00025 1.94675 A19 1.85030 0.00001 0.00000 0.00073 0.00073 1.85103 A20 1.94851 0.00001 0.00000 0.00016 0.00016 1.94867 A21 1.95347 0.00000 0.00000 0.00007 0.00007 1.95354 A22 1.94041 -0.00001 0.00000 -0.00025 -0.00025 1.94016 A23 2.22290 0.00005 0.00000 -0.00063 -0.00063 2.22227 A24 1.92408 -0.00007 0.00000 0.00007 0.00007 1.92415 A25 2.13451 0.00002 0.00000 0.00063 0.00063 2.13514 A26 2.03523 -0.00002 0.00000 0.00002 0.00002 2.03525 A27 1.79366 0.00002 0.00000 0.00070 0.00070 1.79436 A28 1.93506 0.00000 0.00000 0.00062 0.00062 1.93567 A29 1.87791 -0.00003 0.00000 -0.00193 -0.00193 1.87598 A30 1.95631 0.00000 0.00000 -0.00013 -0.00014 1.95617 A31 1.95238 0.00002 0.00000 0.00044 0.00044 1.95283 A32 1.94180 0.00000 0.00000 0.00026 0.00026 1.94205 D1 0.58949 0.00001 0.00000 0.00003 0.00003 0.58952 D2 -2.66208 0.00017 0.00000 0.00008 0.00008 -2.66200 D3 -2.66585 0.00016 0.00000 -0.00056 -0.00056 -2.66641 D4 0.36577 0.00032 0.00000 -0.00051 -0.00051 0.36526 D5 0.65437 0.00003 0.00000 -0.00052 -0.00052 0.65385 D6 -2.11923 0.00000 0.00000 -0.00215 -0.00215 -2.12138 D7 -2.37906 -0.00011 0.00000 0.00002 0.00001 -2.37905 D8 1.13052 -0.00014 0.00000 -0.00161 -0.00161 1.12891 D9 1.04180 -0.00010 0.00000 0.00156 0.00156 1.04336 D10 -2.49075 -0.00008 0.00000 0.00145 0.00145 -2.48930 D11 -2.20470 0.00005 0.00000 0.00159 0.00159 -2.20311 D12 0.54594 0.00007 0.00000 0.00148 0.00148 0.54742 D13 -2.84305 0.00011 0.00000 0.00234 0.00234 -2.84070 D14 0.36047 0.00008 0.00000 0.00100 0.00100 0.36147 D15 0.64199 0.00009 0.00000 0.00087 0.00087 0.64287 D16 -2.43768 0.00007 0.00000 -0.00047 -0.00047 -2.43814 D17 0.31716 0.00001 0.00000 0.03144 0.03144 0.34860 D18 -2.82872 0.00001 0.00000 0.03058 0.03058 -2.79814 D19 3.09775 0.00005 0.00000 0.03127 0.03127 3.12902 D20 -0.04813 0.00005 0.00000 0.03041 0.03041 -0.01772 D21 -3.08410 0.00002 0.00000 -0.00072 -0.00072 -3.08481 D22 0.05360 0.00002 0.00000 -0.00150 -0.00150 0.05210 D23 -2.35912 -0.00011 0.00000 -0.00781 -0.00781 -2.36693 D24 -0.25443 -0.00011 0.00000 -0.00802 -0.00802 -0.26246 D25 1.86027 -0.00009 0.00000 -0.00801 -0.00801 1.85226 D26 -3.04675 0.00007 0.00000 0.00945 0.00945 -3.03730 D27 0.15306 0.00004 0.00000 0.00824 0.00824 0.16131 D28 -2.78070 0.00002 0.00000 0.01085 0.01085 -2.76985 D29 -0.68740 0.00003 0.00000 0.01139 0.01139 -0.67601 D30 1.43961 0.00000 0.00000 0.01084 0.01084 1.45045 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.071106 0.001800 NO RMS Displacement 0.017452 0.001200 NO Predicted change in Energy=-3.974730D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.049340 0.232709 -0.039485 2 1 0 -1.248214 0.935198 -0.186947 3 6 0 -3.266699 0.123109 -0.698262 4 1 0 -3.517297 0.323756 -1.726658 5 6 0 -2.145196 -0.719583 1.014348 6 6 0 -4.111978 -0.472019 0.279033 7 1 0 -1.804859 -0.457554 2.022399 8 1 0 -4.312287 0.002775 1.246513 9 6 0 -5.128612 -1.474141 -0.128926 10 8 0 -5.193850 -2.148159 -1.130841 11 8 0 -6.071579 -1.551491 0.871418 12 6 0 -7.135226 -2.530009 0.721751 13 1 0 -8.041486 -1.985902 1.005144 14 1 0 -7.194239 -2.906581 -0.306816 15 1 0 -6.905691 -3.336944 1.425658 16 6 0 -2.254928 -2.185678 0.820025 17 8 0 -2.621930 -3.008231 1.629436 18 8 0 -1.798112 -2.535816 -0.429580 19 6 0 -1.966992 -3.927540 -0.818912 20 1 0 -1.220867 -4.050411 -1.610183 21 1 0 -1.781856 -4.595818 0.028962 22 1 0 -2.988983 -4.041506 -1.199476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075658 0.000000 3 C 1.388511 2.234998 0.000000 4 H 2.238244 2.809504 1.077338 0.000000 5 C 1.423591 2.232933 2.213805 3.237951 0.000000 6 C 2.202855 3.224677 1.422596 2.238236 2.114285 7 H 2.188058 2.670360 3.142633 4.195035 1.095744 8 H 2.612965 3.508955 2.211308 3.094315 2.296080 9 C 3.521825 4.567907 2.518347 2.895085 3.282865 10 O 4.092374 5.095691 3.009932 3.045683 3.992111 11 O 4.493497 5.528889 3.624298 4.097671 4.016090 12 C 5.837665 6.891322 4.901120 5.218055 5.316357 13 H 6.474511 7.490158 5.490730 5.767629 6.030745 14 H 6.032959 7.080174 4.975724 5.096169 5.658734 15 H 6.202677 7.270402 5.452088 5.900765 5.448125 16 C 2.574805 3.430356 2.942682 3.791626 1.482983 17 O 3.690101 4.553787 3.954642 4.813230 2.417337 18 O 2.807138 3.522670 3.049397 3.579827 2.346082 19 C 4.233434 4.956032 4.255768 4.615297 3.699134 20 H 4.636656 5.184848 4.736592 4.941710 4.340157 21 H 4.836415 5.560894 5.000189 5.504196 4.015993 22 H 4.527408 5.368713 4.203851 4.428605 4.080216 6 7 8 9 10 6 C 0.000000 7 H 2.891769 0.000000 8 H 1.096162 2.664788 0.000000 9 C 1.484663 4.087662 2.177039 0.000000 10 O 2.442875 4.928116 3.324978 1.209293 0.000000 11 O 2.314350 4.552621 2.377298 1.376902 2.266156 12 C 3.683932 5.865115 3.828754 2.421779 2.710508 13 H 4.273186 6.501244 4.233205 3.167468 3.563396 14 H 3.971227 6.361477 4.379821 2.519989 2.292549 15 H 4.162616 5.887739 4.232205 3.007453 3.298378 16 C 2.584170 2.152831 3.033800 3.108834 3.527683 17 O 3.236695 2.707024 3.474204 3.424722 3.869576 18 O 3.180466 3.214253 3.946493 3.508529 3.488994 19 C 4.212728 4.487777 5.021331 4.060922 3.698123 20 H 4.973182 5.142501 5.843449 4.909354 4.430905 21 H 4.743176 4.593425 5.388188 4.579363 4.356361 22 H 4.023474 4.962594 4.908177 3.509337 2.907045 11 12 13 14 15 11 O 0.000000 12 C 1.453012 0.000000 13 H 2.021665 1.094381 0.000000 14 H 2.117751 1.096923 1.812930 0.000000 15 H 2.047136 1.095133 1.814436 1.808297 0.000000 16 C 3.869323 4.893418 5.792964 5.117252 4.829265 17 O 3.820571 4.628437 5.550359 4.966428 4.301184 18 O 4.574277 5.459889 6.429662 5.410242 5.492820 19 C 5.034925 5.571121 6.632995 5.350581 5.456889 20 H 5.994360 6.536757 7.590980 6.219991 6.484025 21 H 5.327230 5.779801 6.851829 5.679802 5.457948 22 H 4.471149 4.813218 5.883336 4.446242 4.767424 16 17 18 19 20 16 C 0.000000 17 O 1.210962 0.000000 18 O 1.375787 2.267465 0.000000 19 C 2.408963 2.696012 1.454990 0.000000 20 H 3.233020 3.680251 2.005251 1.094490 0.000000 21 H 2.580378 2.405758 2.110482 1.095336 1.816308 22 H 2.839246 3.033995 2.068336 1.096487 1.815212 21 22 21 H 0.000000 22 H 1.809276 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.684363 1.983619 -0.151086 2 1 0 2.501976 2.673246 -0.264940 3 6 0 0.508079 1.872823 -0.880498 4 1 0 0.323195 2.052499 -1.926534 5 6 0 1.512224 1.057123 0.915959 6 6 0 -0.402761 1.310222 0.056321 7 1 0 1.793879 1.338465 1.936827 8 1 0 -0.655489 1.809540 0.998860 9 6 0 -1.405496 0.310694 -0.390546 10 8 0 -1.418272 -0.385522 -1.379237 11 8 0 -2.408563 0.267356 0.551705 12 6 0 -3.473649 -0.702060 0.359177 13 1 0 -4.388396 -0.141154 0.574335 14 1 0 -3.474752 -1.101619 -0.662386 15 1 0 -3.297839 -1.495086 1.093696 16 6 0 1.395636 -0.411716 0.748152 17 8 0 0.969437 -1.211050 1.551799 18 8 0 1.923164 -0.795896 -0.463008 19 6 0 1.760380 -2.194218 -0.830693 20 1 0 2.551670 -2.343933 -1.571878 21 1 0 1.884895 -2.844791 0.041667 22 1 0 0.762082 -2.305191 -1.270432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2756768 0.7346074 0.6127549 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 428.7290174430 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.005016 0.000455 -0.000435 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) = -0.150475009525 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107562 -0.000151344 0.000315088 2 1 -0.000032472 0.000047502 0.000083120 3 6 -0.000199428 -0.000301074 0.000184345 4 1 -0.000010324 -0.000072336 -0.000009750 5 6 0.000593468 0.000081067 -0.000178059 6 6 -0.000340895 0.000435858 -0.000434770 7 1 0.000140874 -0.000001167 -0.000048169 8 1 -0.000002056 -0.000069711 0.000039866 9 6 0.000070340 -0.000080570 0.000093135 10 8 0.000009619 -0.000006011 -0.000045167 11 8 -0.000138548 0.000171588 -0.000097177 12 6 0.000054678 -0.000070428 0.000028541 13 1 0.000032569 0.000002351 0.000056375 14 1 -0.000052983 0.000016139 -0.000026664 15 1 0.000019163 -0.000024471 -0.000034774 16 6 -0.000037169 0.000023125 0.000072543 17 8 -0.000083568 -0.000019991 -0.000018155 18 8 0.000104836 0.000011918 0.000027283 19 6 0.000003511 0.000001743 -0.000019070 20 1 0.000004754 -0.000003843 0.000004923 21 1 -0.000006899 0.000001649 -0.000000557 22 1 -0.000021909 0.000008005 0.000007095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593468 RMS 0.000143300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034982 RMS 0.000217204 Search for a saddle point. Step number 24 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05558 0.00071 0.00088 0.00243 0.01563 Eigenvalues --- 0.01741 0.01955 0.02775 0.02907 0.03565 Eigenvalues --- 0.03994 0.04877 0.05541 0.06014 0.06027 Eigenvalues --- 0.06052 0.06065 0.06225 0.07345 0.09020 Eigenvalues --- 0.09277 0.11052 0.11310 0.11393 0.11440 Eigenvalues --- 0.13264 0.13725 0.14133 0.14246 0.14396 Eigenvalues --- 0.14659 0.14947 0.15014 0.17623 0.18241 Eigenvalues --- 0.21524 0.21931 0.24347 0.25884 0.25908 Eigenvalues --- 0.25984 0.26230 0.26272 0.26625 0.27124 Eigenvalues --- 0.27692 0.27718 0.30816 0.36208 0.36393 Eigenvalues --- 0.38580 0.39308 0.40903 0.47547 0.50631 Eigenvalues --- 0.51334 0.70488 0.90971 0.91046 1.00225 Eigenvectors required to have negative eigenvalues: D15 D6 D16 D11 D24 1 -0.32713 -0.29810 -0.29089 -0.27237 0.24536 D23 D25 D8 D9 A3 1 0.24034 0.23995 -0.22510 -0.21700 0.21398 RFO step: Lambda0=6.410547032D-06 Lambda=-1.60536011D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01540258 RMS(Int)= 0.00012120 Iteration 2 RMS(Cart)= 0.00023171 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03270 0.00000 0.00000 0.00003 0.00003 2.03273 R2 2.62390 0.00061 0.00000 0.00028 0.00028 2.62418 R3 2.69020 -0.00023 0.00000 -0.00016 -0.00016 2.69003 R4 2.03587 0.00000 0.00000 -0.00010 -0.00010 2.03578 R5 2.68832 -0.00024 0.00000 -0.00011 -0.00011 2.68821 R6 2.07066 0.00000 0.00000 -0.00002 -0.00002 2.07063 R7 2.80243 -0.00003 0.00000 0.00002 0.00002 2.80246 R8 2.07145 0.00001 0.00000 0.00000 0.00000 2.07144 R9 2.80561 0.00000 0.00000 0.00015 0.00015 2.80575 R10 2.28523 0.00004 0.00000 -0.00006 -0.00006 2.28517 R11 2.60197 0.00000 0.00000 0.00020 0.00020 2.60217 R12 2.74579 0.00001 0.00000 -0.00001 -0.00001 2.74579 R13 2.06808 -0.00001 0.00000 0.00008 0.00008 2.06816 R14 2.07288 0.00002 0.00000 -0.00013 -0.00013 2.07276 R15 2.06950 0.00000 0.00000 -0.00010 -0.00010 2.06940 R16 2.28839 0.00003 0.00000 0.00013 0.00013 2.28852 R17 2.59986 0.00001 0.00000 -0.00031 -0.00031 2.59955 R18 2.74953 0.00000 0.00000 0.00020 0.00020 2.74973 R19 2.06829 0.00000 0.00000 -0.00016 -0.00016 2.06813 R20 2.06989 0.00000 0.00000 0.00002 0.00002 2.06991 R21 2.07206 0.00002 0.00000 0.00047 0.00047 2.07254 A1 2.26462 -0.00047 0.00000 -0.00019 -0.00019 2.26443 A2 2.20000 -0.00051 0.00000 -0.00003 -0.00003 2.19997 A3 1.81253 0.00100 0.00000 0.00022 0.00022 1.81275 A4 2.26807 -0.00049 0.00000 -0.00056 -0.00056 2.26751 A5 1.80084 0.00103 0.00000 0.00024 0.00024 1.80108 A6 2.20865 -0.00053 0.00000 0.00034 0.00034 2.20899 A7 2.09456 -0.00006 0.00000 0.00011 0.00011 2.09467 A8 2.17645 0.00008 0.00000 0.00020 0.00020 2.17665 A9 1.96053 -0.00001 0.00000 0.00028 0.00028 1.96081 A10 2.13378 0.00011 0.00000 -0.00040 -0.00040 2.13338 A11 2.09494 -0.00011 0.00000 0.00045 0.00045 2.09539 A12 1.99299 -0.00001 0.00000 -0.00012 -0.00012 1.99287 A13 2.26635 -0.00003 0.00000 0.00039 0.00039 2.26674 A14 1.88309 0.00001 0.00000 -0.00002 -0.00002 1.88307 A15 2.13373 0.00002 0.00000 -0.00037 -0.00037 2.13336 A16 2.05367 0.00003 0.00000 -0.00057 -0.00057 2.05310 A17 1.81801 -0.00006 0.00000 -0.00198 -0.00198 1.81603 A18 1.94675 0.00005 0.00000 -0.00078 -0.00078 1.94597 A19 1.85103 0.00001 0.00000 0.00269 0.00269 1.85372 A20 1.94867 0.00001 0.00000 0.00055 0.00055 1.94922 A21 1.95354 0.00000 0.00000 -0.00006 -0.00006 1.95348 A22 1.94016 -0.00001 0.00000 -0.00042 -0.00042 1.93974 A23 2.22227 0.00005 0.00000 -0.00111 -0.00111 2.22116 A24 1.92415 -0.00006 0.00000 0.00065 0.00065 1.92481 A25 2.13514 0.00001 0.00000 0.00051 0.00051 2.13564 A26 2.03525 -0.00002 0.00000 -0.00003 -0.00003 2.03522 A27 1.79436 0.00001 0.00000 0.00059 0.00059 1.79495 A28 1.93567 0.00000 0.00000 0.00061 0.00061 1.93628 A29 1.87598 -0.00002 0.00000 -0.00190 -0.00190 1.87409 A30 1.95617 0.00000 0.00000 -0.00011 -0.00011 1.95607 A31 1.95283 0.00001 0.00000 0.00036 0.00036 1.95319 A32 1.94205 0.00000 0.00000 0.00038 0.00038 1.94244 D1 0.58952 -0.00001 0.00000 -0.00082 -0.00082 0.58870 D2 -2.66200 0.00016 0.00000 -0.00062 -0.00062 -2.66261 D3 -2.66641 0.00017 0.00000 -0.00080 -0.00080 -2.66721 D4 0.36526 0.00034 0.00000 -0.00060 -0.00060 0.36466 D5 0.65385 0.00004 0.00000 -0.00011 -0.00011 0.65374 D6 -2.12138 0.00002 0.00000 -0.00217 -0.00217 -2.12355 D7 -2.37905 -0.00013 0.00000 -0.00011 -0.00011 -2.37916 D8 1.12891 -0.00014 0.00000 -0.00217 -0.00217 1.12674 D9 1.04336 -0.00011 0.00000 0.00090 0.00090 1.04426 D10 -2.48930 -0.00010 0.00000 0.00066 0.00066 -2.48863 D11 -2.20311 0.00006 0.00000 0.00102 0.00102 -2.20208 D12 0.54742 0.00006 0.00000 0.00078 0.00078 0.54820 D13 -2.84070 0.00009 0.00000 -0.00431 -0.00431 -2.84501 D14 0.36147 0.00008 0.00000 -0.00527 -0.00527 0.35620 D15 0.64287 0.00009 0.00000 -0.00621 -0.00621 0.63666 D16 -2.43814 0.00008 0.00000 -0.00717 -0.00717 -2.44531 D17 0.34860 -0.00002 0.00000 0.02942 0.02942 0.37803 D18 -2.79814 -0.00001 0.00000 0.02892 0.02892 -2.76922 D19 3.12902 0.00002 0.00000 0.02912 0.02912 -3.12504 D20 -0.01772 0.00002 0.00000 0.02862 0.02862 0.01090 D21 -3.08481 0.00002 0.00000 -0.00044 -0.00044 -3.08526 D22 0.05210 0.00002 0.00000 -0.00090 -0.00090 0.05121 D23 -2.36693 -0.00011 0.00000 -0.03195 -0.03195 -2.39888 D24 -0.26246 -0.00011 0.00000 -0.03290 -0.03290 -0.29536 D25 1.85226 -0.00009 0.00000 -0.03215 -0.03215 1.82011 D26 -3.03730 0.00005 0.00000 0.00962 0.00962 -3.02768 D27 0.16131 0.00004 0.00000 0.00878 0.00878 0.17008 D28 -2.76985 0.00000 0.00000 0.00989 0.00989 -2.75996 D29 -0.67601 0.00001 0.00000 0.01039 0.01039 -0.66562 D30 1.45045 -0.00001 0.00000 0.01001 0.01001 1.46046 Item Value Threshold Converged? Maximum Force 0.001035 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.069211 0.001800 NO RMS Displacement 0.015413 0.001200 NO Predicted change in Energy=-4.878073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.050648 0.235761 -0.040004 2 1 0 -1.253882 0.942663 -0.190084 3 6 0 -3.269029 0.118794 -0.695930 4 1 0 -3.522685 0.317923 -1.723817 5 6 0 -2.138462 -0.715995 1.014897 6 6 0 -4.108716 -0.480908 0.283306 7 1 0 -1.797077 -0.451211 2.021860 8 1 0 -4.310089 -0.006274 1.250643 9 6 0 -5.120090 -1.489738 -0.121466 10 8 0 -5.169373 -2.184784 -1.109794 11 8 0 -6.080492 -1.544845 0.863798 12 6 0 -7.143243 -2.524457 0.714964 13 1 0 -8.048081 -1.980843 1.003953 14 1 0 -7.205570 -2.896518 -0.314976 15 1 0 -6.912163 -3.334842 1.414307 16 6 0 -2.242960 -2.182737 0.822472 17 8 0 -2.599685 -3.005478 1.636377 18 8 0 -1.796163 -2.532322 -0.430724 19 6 0 -1.973582 -3.922676 -0.821550 20 1 0 -1.226453 -4.050710 -1.610938 21 1 0 -1.795925 -4.593321 0.026070 22 1 0 -2.995853 -4.027317 -1.204759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075672 0.000000 3 C 1.388658 2.235051 0.000000 4 H 2.238051 2.808933 1.077286 0.000000 5 C 1.423505 2.232848 2.214042 3.238150 0.000000 6 C 2.203131 3.225016 1.422540 2.238326 2.114803 7 H 2.188038 2.670326 3.142918 4.195162 1.095732 8 H 2.613316 3.509498 2.211017 3.093949 2.296790 9 C 3.522138 4.568243 2.518693 2.896009 3.283307 10 O 4.090224 5.094885 3.014807 3.058128 3.982219 11 O 4.497450 5.531231 3.620051 4.087545 4.031057 12 C 5.841516 6.893810 4.897647 5.209148 5.329946 13 H 6.478609 7.492246 5.489756 5.762314 6.043472 14 H 6.038212 7.083608 4.973288 5.087347 5.674400 15 H 6.204720 7.272363 5.445469 5.888894 5.459497 16 C 2.574874 3.430986 2.942007 3.791382 1.482996 17 O 3.690166 4.553566 3.955851 4.815374 2.416753 18 O 2.807082 3.525265 3.044353 3.574474 2.346493 19 C 4.231944 4.958653 4.245874 4.603964 3.698990 20 H 4.639069 5.191662 4.732243 4.936636 4.341324 21 H 4.836247 5.566656 4.989524 5.492188 4.016063 22 H 4.519281 5.363276 4.186141 4.407730 4.077602 6 7 8 9 10 6 C 0.000000 7 H 2.892599 0.000000 8 H 1.096161 2.666079 0.000000 9 C 1.484741 4.088374 2.177027 0.000000 10 O 2.443136 4.917815 3.325046 1.209259 0.000000 11 O 2.314483 4.569988 2.377220 1.377009 2.265992 12 C 3.683854 5.881142 3.828180 2.421448 2.709480 13 H 4.276417 6.515440 4.234662 3.175041 3.577216 14 H 3.972861 6.379038 4.380466 2.523034 2.298782 15 H 4.157333 5.903267 4.228113 2.995753 3.275826 16 C 2.582240 2.153026 3.032053 3.106308 3.506786 17 O 3.237503 2.705006 3.474118 3.426357 3.849453 18 O 3.172702 3.216549 3.940525 3.497301 3.458390 19 C 4.198246 4.490791 5.009137 4.038542 3.649169 20 H 4.963777 5.145797 5.835659 4.892598 4.390837 21 H 4.725157 4.597853 5.372300 4.550173 4.297836 22 H 4.003725 4.963533 4.891319 3.482128 2.850989 11 12 13 14 15 11 O 0.000000 12 C 1.453008 0.000000 13 H 2.020185 1.094424 0.000000 14 H 2.117151 1.096855 1.813247 0.000000 15 H 2.049104 1.095081 1.814391 1.807937 0.000000 16 C 3.890407 4.913361 5.811466 5.141086 4.845521 17 O 3.853095 4.660934 5.579862 5.003381 4.330735 18 O 4.583271 5.468449 6.438083 5.422888 5.497420 19 C 5.035989 5.571471 6.633454 5.355680 5.452906 20 H 5.997114 6.538171 7.593196 6.225874 6.480114 21 H 5.324707 5.774823 6.846222 5.679763 5.448565 22 H 4.467280 4.810901 5.881452 4.448835 4.761986 16 17 18 19 20 16 C 0.000000 17 O 1.211032 0.000000 18 O 1.375622 2.267693 0.000000 19 C 2.408892 2.697159 1.455097 0.000000 20 H 3.231732 3.677409 2.005736 1.094408 0.000000 21 H 2.577792 2.400076 2.111014 1.095348 1.816183 22 H 2.842356 3.045186 2.067219 1.096739 1.815573 21 22 21 H 0.000000 22 H 1.809731 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.684254 1.983783 -0.168762 2 1 0 2.499334 2.675003 -0.290955 3 6 0 0.505797 1.863674 -0.893458 4 1 0 0.317384 2.035248 -1.940171 5 6 0 1.518694 1.065426 0.906215 6 6 0 -0.400253 1.305088 0.050298 7 1 0 1.803034 1.355695 1.923822 8 1 0 -0.652035 1.811253 0.989432 9 6 0 -1.400850 0.298342 -0.385277 10 8 0 -1.401362 -0.425352 -1.354078 11 8 0 -2.419397 0.285871 0.541308 12 6 0 -3.486187 -0.683289 0.357135 13 1 0 -4.398302 -0.119034 0.574909 14 1 0 -3.492269 -1.085247 -0.663396 15 1 0 -3.309954 -1.475353 1.092512 16 6 0 1.403466 -0.404885 0.750695 17 8 0 0.985956 -1.197896 1.565199 18 8 0 1.919276 -0.797981 -0.462463 19 6 0 1.744348 -2.196919 -0.822574 20 1 0 2.535466 -2.358717 -1.561276 21 1 0 1.860501 -2.844140 0.053439 22 1 0 0.745441 -2.299172 -1.263670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2797187 0.7341989 0.6123249 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 428.8254492856 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004459 -0.000482 0.000556 Ang= 0.52 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) = -0.150482690266 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190079 -0.000180129 0.000396032 2 1 -0.000041316 0.000055313 0.000093230 3 6 -0.000173001 -0.000381539 0.000230487 4 1 -0.000013989 -0.000099020 -0.000015865 5 6 0.000745894 0.000108282 -0.000206842 6 6 -0.000442692 0.000540408 -0.000528932 7 1 0.000177593 -0.000003900 -0.000063201 8 1 -0.000002030 -0.000074404 0.000042345 9 6 0.000066357 -0.000074882 0.000116225 10 8 -0.000007730 0.000001898 -0.000068019 11 8 -0.000131282 0.000161513 -0.000096846 12 6 0.000057112 -0.000073343 0.000026804 13 1 0.000038060 0.000004705 0.000056866 14 1 -0.000057889 0.000014533 -0.000027379 15 1 0.000021599 -0.000027517 -0.000033659 16 6 -0.000047894 0.000035387 0.000067001 17 8 -0.000123811 -0.000027190 -0.000026030 18 8 0.000147063 0.000011347 0.000049673 19 6 0.000004335 0.000000722 -0.000018694 20 1 0.000000268 -0.000002574 -0.000000607 21 1 0.000000175 0.000002920 -0.000003257 22 1 -0.000026742 0.000007469 0.000010667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745894 RMS 0.000176292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001255513 RMS 0.000264498 Search for a saddle point. Step number 25 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05329 0.00046 0.00079 0.00166 0.01561 Eigenvalues --- 0.01738 0.01954 0.02775 0.02903 0.03537 Eigenvalues --- 0.03988 0.04877 0.05541 0.06014 0.06027 Eigenvalues --- 0.06051 0.06065 0.06204 0.07338 0.09005 Eigenvalues --- 0.09277 0.11051 0.11309 0.11393 0.11440 Eigenvalues --- 0.13264 0.13717 0.14132 0.14246 0.14396 Eigenvalues --- 0.14659 0.14947 0.15014 0.17623 0.18241 Eigenvalues --- 0.21524 0.21931 0.24347 0.25884 0.25908 Eigenvalues --- 0.25977 0.26230 0.26272 0.26625 0.27122 Eigenvalues --- 0.27692 0.27718 0.30815 0.36207 0.36392 Eigenvalues --- 0.38539 0.39279 0.40876 0.47392 0.50629 Eigenvalues --- 0.51329 0.70488 0.90970 0.91046 1.00155 Eigenvectors required to have negative eigenvalues: D15 D16 D6 D11 D8 1 -0.36425 -0.32760 -0.30481 -0.27735 -0.23028 D13 D9 A3 D12 A5 1 -0.22880 -0.22171 0.21325 -0.20564 0.20525 RFO step: Lambda0=9.817948558D-06 Lambda=-3.31882596D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03338839 RMS(Int)= 0.00074849 Iteration 2 RMS(Cart)= 0.00086833 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03273 -0.00001 0.00000 0.00006 0.00006 2.03279 R2 2.62418 0.00071 0.00000 0.00054 0.00054 2.62472 R3 2.69003 -0.00028 0.00000 -0.00041 -0.00041 2.68963 R4 2.03578 0.00000 0.00000 -0.00008 -0.00008 2.03570 R5 2.68821 -0.00028 0.00000 -0.00028 -0.00028 2.68793 R6 2.07063 0.00000 0.00000 -0.00013 -0.00013 2.07051 R7 2.80246 -0.00003 0.00000 -0.00004 -0.00004 2.80242 R8 2.07144 0.00001 0.00000 -0.00001 -0.00001 2.07144 R9 2.80575 0.00001 0.00000 0.00007 0.00007 2.80582 R10 2.28517 0.00005 0.00000 -0.00011 -0.00011 2.28506 R11 2.60217 -0.00001 0.00000 0.00049 0.00049 2.60266 R12 2.74579 0.00001 0.00000 -0.00003 -0.00003 2.74576 R13 2.06816 -0.00001 0.00000 0.00026 0.00026 2.06842 R14 2.07276 0.00002 0.00000 -0.00044 -0.00044 2.07231 R15 2.06940 0.00000 0.00000 -0.00020 -0.00020 2.06920 R16 2.28852 0.00004 0.00000 0.00019 0.00019 2.28871 R17 2.59955 0.00000 0.00000 -0.00030 -0.00030 2.59924 R18 2.74973 0.00000 0.00000 0.00024 0.00024 2.74997 R19 2.06813 0.00000 0.00000 -0.00019 -0.00019 2.06794 R20 2.06991 0.00000 0.00000 -0.00009 -0.00009 2.06982 R21 2.07254 0.00002 0.00000 0.00078 0.00078 2.07331 A1 2.26443 -0.00059 0.00000 -0.00058 -0.00058 2.26385 A2 2.19997 -0.00062 0.00000 0.00012 0.00012 2.20008 A3 1.81275 0.00123 0.00000 0.00052 0.00052 1.81326 A4 2.26751 -0.00059 0.00000 -0.00099 -0.00099 2.26653 A5 1.80108 0.00126 0.00000 0.00064 0.00064 1.80172 A6 2.20899 -0.00064 0.00000 0.00041 0.00041 2.20940 A7 2.09467 -0.00005 0.00000 0.00071 0.00071 2.09538 A8 2.17665 0.00006 0.00000 -0.00013 -0.00013 2.17652 A9 1.96081 -0.00001 0.00000 0.00068 0.00068 1.96149 A10 2.13338 0.00013 0.00000 -0.00080 -0.00080 2.13257 A11 2.09539 -0.00011 0.00000 0.00112 0.00112 2.09651 A12 1.99287 -0.00002 0.00000 -0.00028 -0.00028 1.99259 A13 2.26674 -0.00002 0.00000 0.00099 0.00099 2.26773 A14 1.88307 0.00001 0.00000 0.00005 0.00005 1.88312 A15 2.13336 0.00001 0.00000 -0.00105 -0.00105 2.13232 A16 2.05310 0.00003 0.00000 -0.00191 -0.00191 2.05119 A17 1.81603 -0.00007 0.00000 -0.00635 -0.00635 1.80968 A18 1.94597 0.00006 0.00000 -0.00229 -0.00230 1.94368 A19 1.85372 0.00001 0.00000 0.00817 0.00817 1.86189 A20 1.94922 0.00001 0.00000 0.00168 0.00167 1.95089 A21 1.95348 0.00000 0.00000 -0.00030 -0.00029 1.95319 A22 1.93974 -0.00001 0.00000 -0.00095 -0.00095 1.93879 A23 2.22116 0.00006 0.00000 -0.00187 -0.00188 2.21929 A24 1.92481 -0.00008 0.00000 0.00141 0.00141 1.92622 A25 2.13564 0.00001 0.00000 0.00054 0.00054 2.13618 A26 2.03522 -0.00001 0.00000 -0.00020 -0.00020 2.03502 A27 1.79495 0.00001 0.00000 0.00053 0.00053 1.79547 A28 1.93628 0.00000 0.00000 0.00034 0.00034 1.93662 A29 1.87409 -0.00002 0.00000 -0.00207 -0.00207 1.87202 A30 1.95607 0.00000 0.00000 -0.00003 -0.00003 1.95604 A31 1.95319 0.00001 0.00000 0.00038 0.00038 1.95357 A32 1.94244 0.00000 0.00000 0.00072 0.00072 1.94316 D1 0.58870 -0.00001 0.00000 -0.00181 -0.00181 0.58689 D2 -2.66261 0.00021 0.00000 -0.00121 -0.00121 -2.66383 D3 -2.66721 0.00022 0.00000 -0.00127 -0.00127 -2.66848 D4 0.36466 0.00044 0.00000 -0.00067 -0.00067 0.36399 D5 0.65374 0.00005 0.00000 0.00109 0.00109 0.65483 D6 -2.12355 0.00004 0.00000 -0.00342 -0.00342 -2.12697 D7 -2.37916 -0.00016 0.00000 0.00064 0.00064 -2.37852 D8 1.12674 -0.00017 0.00000 -0.00387 -0.00387 1.12287 D9 1.04426 -0.00015 0.00000 -0.00067 -0.00067 1.04359 D10 -2.48863 -0.00014 0.00000 -0.00060 -0.00060 -2.48923 D11 -2.20208 0.00006 0.00000 -0.00022 -0.00022 -2.20230 D12 0.54820 0.00007 0.00000 -0.00015 -0.00015 0.54806 D13 -2.84501 0.00013 0.00000 -0.01439 -0.01439 -2.85940 D14 0.35620 0.00012 0.00000 -0.01584 -0.01584 0.34036 D15 0.63666 0.00012 0.00000 -0.01862 -0.01862 0.61804 D16 -2.44531 0.00012 0.00000 -0.02007 -0.02007 -2.46538 D17 0.37803 -0.00004 0.00000 0.03780 0.03780 0.41583 D18 -2.76922 -0.00004 0.00000 0.03750 0.03750 -2.73172 D19 -3.12504 0.00000 0.00000 0.03772 0.03772 -3.08732 D20 0.01090 0.00000 0.00000 0.03743 0.03743 0.04832 D21 -3.08526 0.00002 0.00000 0.00110 0.00110 -3.08416 D22 0.05121 0.00002 0.00000 0.00084 0.00084 0.05204 D23 -2.39888 -0.00011 0.00000 -0.09978 -0.09980 -2.49868 D24 -0.29536 -0.00012 0.00000 -0.10281 -0.10281 -0.39817 D25 1.82011 -0.00009 0.00000 -0.10009 -0.10009 1.72002 D26 -3.02768 0.00004 0.00000 0.01527 0.01527 -3.01241 D27 0.17008 0.00003 0.00000 0.01401 0.01401 0.18409 D28 -2.75996 -0.00001 0.00000 0.00284 0.00284 -2.75712 D29 -0.66562 0.00000 0.00000 0.00327 0.00327 -0.66235 D30 1.46046 -0.00002 0.00000 0.00304 0.00304 1.46349 Item Value Threshold Converged? Maximum Force 0.001256 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.123292 0.001800 NO RMS Displacement 0.033460 0.001200 NO Predicted change in Energy=-1.231162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.050222 0.240587 -0.041049 2 1 0 -1.259702 0.953679 -0.195053 3 6 0 -3.268032 0.110517 -0.696172 4 1 0 -3.522959 0.304569 -1.724672 5 6 0 -2.128843 -0.707259 1.017798 6 6 0 -4.102575 -0.493145 0.284814 7 1 0 -1.789882 -0.435699 2.023701 8 1 0 -4.307217 -0.016694 1.250567 9 6 0 -5.106127 -1.511651 -0.115300 10 8 0 -5.133601 -2.235774 -1.083321 11 8 0 -6.090886 -1.536419 0.847251 12 6 0 -7.150031 -2.520012 0.699127 13 1 0 -8.043222 -1.993661 1.050161 14 1 0 -7.251896 -2.843419 -0.343757 15 1 0 -6.890098 -3.362024 1.349063 16 6 0 -2.225167 -2.175320 0.831433 17 8 0 -2.561426 -2.996795 1.655419 18 8 0 -1.799809 -2.526793 -0.428500 19 6 0 -1.992246 -3.915862 -0.817255 20 1 0 -1.256274 -4.049702 -1.615968 21 1 0 -1.809353 -4.588187 0.027854 22 1 0 -3.020653 -4.010773 -1.187539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075705 0.000000 3 C 1.388944 2.235047 0.000000 4 H 2.237774 2.807741 1.077245 0.000000 5 C 1.423288 2.232741 2.214543 3.238595 0.000000 6 C 2.203792 3.225756 1.422393 2.238378 2.116300 7 H 2.188226 2.671017 3.143404 4.195456 1.095664 8 H 2.613137 3.509813 2.210402 3.093592 2.297035 9 C 3.523408 4.569376 2.519411 2.897439 3.285601 10 O 4.089734 5.095952 3.022468 3.075523 3.972359 11 O 4.502642 5.534196 3.614285 4.074098 4.051465 12 C 5.846094 6.896526 4.892489 5.196990 5.347892 13 H 6.488347 7.500235 5.502697 5.780513 6.052748 14 H 6.054762 7.095524 4.972032 5.071659 5.715128 15 H 6.191576 7.260231 5.418569 5.850588 5.461416 16 C 2.574576 3.431681 2.940441 3.790486 1.482975 17 O 3.690525 4.552469 3.960386 4.821676 2.415712 18 O 2.805569 3.529859 3.030302 3.558921 2.347498 19 C 4.228702 4.963485 4.225401 4.580231 3.698812 20 H 4.638675 5.201233 4.711753 4.910127 4.343964 21 H 4.835269 5.573516 4.972904 5.472371 4.017919 22 H 4.508907 5.360202 4.157844 4.377556 4.070878 6 7 8 9 10 6 C 0.000000 7 H 2.894059 0.000000 8 H 1.096158 2.666510 0.000000 9 C 1.484777 4.090291 2.176866 0.000000 10 O 2.443679 4.906559 3.324795 1.209204 0.000000 11 O 2.314765 4.592848 2.377752 1.377269 2.265524 12 C 3.683318 5.901699 3.827830 2.420254 2.706271 13 H 4.285558 6.517614 4.231584 3.196430 3.616111 14 H 3.979587 6.421494 4.382167 2.535769 2.324513 15 H 4.139248 5.918676 4.227554 2.958174 3.204718 16 C 2.579373 2.153430 3.028246 3.104301 3.482661 17 O 3.243756 2.700023 3.477455 3.437528 3.833528 18 O 3.153929 3.222742 3.925169 3.472800 3.409935 19 C 4.169296 4.497056 4.983823 3.996151 3.572338 20 H 4.935939 5.156835 5.812953 4.849234 4.313666 21 H 4.700453 4.607271 5.350972 4.511572 4.221278 22 H 3.963847 4.960647 4.853069 3.427026 2.761528 11 12 13 14 15 11 O 0.000000 12 C 1.452991 0.000000 13 H 2.015406 1.094560 0.000000 14 H 2.115348 1.096621 1.814193 0.000000 15 H 2.055088 1.094973 1.814237 1.807067 0.000000 16 C 3.918191 4.938684 5.824999 5.205327 4.841259 17 O 3.904218 4.711381 5.605596 5.101053 4.354842 18 O 4.584945 5.467766 6.438235 5.461931 5.456041 19 C 5.023064 5.554328 6.617886 5.388716 5.384109 20 H 5.979758 6.514291 7.576161 6.246689 6.403459 21 H 5.321299 5.766351 6.829188 5.727442 5.391016 22 H 4.437243 4.778456 5.856812 4.469687 4.672027 16 17 18 19 20 16 C 0.000000 17 O 1.211133 0.000000 18 O 1.375461 2.267968 0.000000 19 C 2.408715 2.698660 1.455223 0.000000 20 H 3.231382 3.676140 2.006181 1.094308 0.000000 21 H 2.576930 2.397313 2.111325 1.095299 1.816043 22 H 2.842171 3.053105 2.066107 1.097151 1.816067 21 22 21 H 0.000000 22 H 1.810479 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.691385 1.978969 -0.193823 2 1 0 2.504558 2.670115 -0.328758 3 6 0 0.508997 1.848982 -0.910919 4 1 0 0.315452 2.010019 -1.958327 5 6 0 1.533856 1.072518 0.892125 6 6 0 -0.391324 1.298509 0.042812 7 1 0 1.822690 1.374190 1.905066 8 1 0 -0.638456 1.814175 0.978000 9 6 0 -1.393266 0.286019 -0.376159 10 8 0 -1.383120 -0.472590 -1.317744 11 8 0 -2.429898 0.316227 0.530125 12 6 0 -3.500467 -0.650996 0.358237 13 1 0 -4.399960 -0.094492 0.639799 14 1 0 -3.551713 -1.010526 -0.676504 15 1 0 -3.295186 -1.473472 1.051317 16 6 0 1.415958 -0.399218 0.753176 17 8 0 1.016948 -1.182961 1.585871 18 8 0 1.902361 -0.805222 -0.467671 19 6 0 1.701399 -2.203588 -0.816755 20 1 0 2.477190 -2.381305 -1.567804 21 1 0 1.822717 -2.847810 0.060707 22 1 0 0.693145 -2.291701 -1.240309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842345 0.7345873 0.6127119 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0376713805 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005406 -0.001973 0.002344 Ang= 0.71 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) = -0.150500644091 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256280 -0.000245344 0.000624053 2 1 -0.000065154 0.000085680 0.000144830 3 6 -0.000295397 -0.000580424 0.000333881 4 1 -0.000017112 -0.000164528 -0.000027418 5 6 0.001115423 0.000160459 -0.000305440 6 6 -0.000694890 0.000818770 -0.000813235 7 1 0.000311917 -0.000007788 -0.000103020 8 1 -0.000013083 -0.000100513 0.000063092 9 6 0.000045220 -0.000064148 0.000110100 10 8 -0.000033773 0.000007212 -0.000070147 11 8 -0.000109198 0.000113198 -0.000101380 12 6 0.000050823 -0.000052772 0.000024568 13 1 0.000018634 -0.000010171 0.000048326 14 1 -0.000023189 0.000046048 0.000002255 15 1 0.000028419 -0.000030256 -0.000039980 16 6 -0.000069611 0.000045626 0.000089226 17 8 -0.000223710 -0.000039960 -0.000049482 18 8 0.000265588 0.000013132 0.000071441 19 6 -0.000006599 -0.000008830 0.000008090 20 1 -0.000004833 0.000011869 -0.000003023 21 1 0.000004262 -0.000000654 -0.000004810 22 1 -0.000027454 0.000003395 -0.000001928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001115423 RMS 0.000264912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001899163 RMS 0.000402917 Search for a saddle point. Step number 26 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05274 0.00025 0.00083 0.00122 0.01560 Eigenvalues --- 0.01737 0.01956 0.02775 0.02902 0.03533 Eigenvalues --- 0.03987 0.04877 0.05541 0.06014 0.06027 Eigenvalues --- 0.06051 0.06064 0.06198 0.07336 0.09001 Eigenvalues --- 0.09276 0.11052 0.11309 0.11394 0.11440 Eigenvalues --- 0.13264 0.13714 0.14132 0.14246 0.14396 Eigenvalues --- 0.14659 0.14949 0.15014 0.17623 0.18240 Eigenvalues --- 0.21524 0.21931 0.24347 0.25884 0.25909 Eigenvalues --- 0.25975 0.26230 0.26272 0.26625 0.27122 Eigenvalues --- 0.27692 0.27718 0.30815 0.36206 0.36392 Eigenvalues --- 0.38528 0.39272 0.40869 0.47352 0.50629 Eigenvalues --- 0.51328 0.70488 0.90970 0.91046 1.00136 Eigenvectors required to have negative eigenvalues: D15 D16 D6 D11 D13 1 0.38584 0.34860 0.30628 0.28029 0.24748 D8 D9 A3 D14 D12 1 0.23155 0.22478 -0.21346 0.21024 0.20771 RFO step: Lambda0=2.098621228D-05 Lambda=-5.52207564D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04825095 RMS(Int)= 0.00235164 Iteration 2 RMS(Cart)= 0.00245887 RMS(Int)= 0.00000660 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03279 -0.00001 0.00000 0.00004 0.00004 2.03283 R2 2.62472 0.00114 0.00000 0.00050 0.00050 2.62523 R3 2.68963 -0.00042 0.00000 -0.00037 -0.00037 2.68925 R4 2.03570 0.00000 0.00000 -0.00006 -0.00006 2.03564 R5 2.68793 -0.00042 0.00000 -0.00024 -0.00024 2.68769 R6 2.07051 0.00000 0.00000 -0.00023 -0.00023 2.07028 R7 2.80242 -0.00003 0.00000 -0.00002 -0.00002 2.80240 R8 2.07144 0.00001 0.00000 -0.00004 -0.00004 2.07140 R9 2.80582 0.00002 0.00000 -0.00005 -0.00005 2.80577 R10 2.28506 0.00005 0.00000 -0.00005 -0.00005 2.28502 R11 2.60266 -0.00002 0.00000 0.00054 0.00054 2.60321 R12 2.74576 -0.00003 0.00000 -0.00001 -0.00001 2.74575 R13 2.06842 0.00000 0.00000 0.00034 0.00034 2.06876 R14 2.07231 -0.00001 0.00000 -0.00083 -0.00083 2.07149 R15 2.06920 0.00001 0.00000 -0.00021 -0.00021 2.06899 R16 2.28871 0.00006 0.00000 0.00007 0.00007 2.28877 R17 2.59924 0.00000 0.00000 -0.00008 -0.00008 2.59916 R18 2.74997 0.00000 0.00000 0.00020 0.00020 2.75017 R19 2.06794 0.00000 0.00000 -0.00014 -0.00014 2.06780 R20 2.06982 0.00000 0.00000 -0.00027 -0.00027 2.06955 R21 2.07331 0.00003 0.00000 0.00092 0.00092 2.07423 A1 2.26385 -0.00089 0.00000 -0.00031 -0.00031 2.26355 A2 2.20008 -0.00094 0.00000 0.00013 0.00013 2.20021 A3 1.81326 0.00186 0.00000 0.00030 0.00030 1.81357 A4 2.26653 -0.00089 0.00000 -0.00082 -0.00082 2.26571 A5 1.80172 0.00190 0.00000 0.00067 0.00067 1.80238 A6 2.20940 -0.00097 0.00000 0.00021 0.00021 2.20960 A7 2.09538 -0.00008 0.00000 0.00108 0.00107 2.09645 A8 2.17652 0.00011 0.00000 -0.00116 -0.00116 2.17536 A9 1.96149 -0.00003 0.00000 0.00120 0.00119 1.96268 A10 2.13257 0.00018 0.00000 -0.00112 -0.00112 2.13145 A11 2.09651 -0.00013 0.00000 0.00136 0.00136 2.09787 A12 1.99259 -0.00005 0.00000 -0.00026 -0.00026 1.99233 A13 2.26773 -0.00001 0.00000 0.00106 0.00106 2.26879 A14 1.88312 0.00003 0.00000 0.00050 0.00050 1.88363 A15 2.13232 -0.00002 0.00000 -0.00156 -0.00156 2.13075 A16 2.05119 -0.00006 0.00000 -0.00362 -0.00362 2.04757 A17 1.80968 -0.00001 0.00000 -0.00897 -0.00897 1.80071 A18 1.94368 -0.00002 0.00000 -0.00417 -0.00418 1.93950 A19 1.86189 0.00001 0.00000 0.01204 0.01205 1.87394 A20 1.95089 0.00001 0.00000 0.00256 0.00254 1.95343 A21 1.95319 0.00001 0.00000 -0.00028 -0.00026 1.95292 A22 1.93879 0.00000 0.00000 -0.00128 -0.00128 1.93752 A23 2.21929 0.00009 0.00000 -0.00085 -0.00085 2.21844 A24 1.92622 -0.00011 0.00000 0.00052 0.00052 1.92674 A25 2.13618 0.00001 0.00000 0.00040 0.00040 2.13658 A26 2.03502 -0.00001 0.00000 -0.00047 -0.00047 2.03454 A27 1.79547 -0.00001 0.00000 -0.00014 -0.00014 1.79533 A28 1.93662 0.00001 0.00000 -0.00038 -0.00038 1.93624 A29 1.87202 -0.00001 0.00000 -0.00088 -0.00088 1.87114 A30 1.95604 0.00001 0.00000 0.00021 0.00021 1.95625 A31 1.95357 0.00000 0.00000 0.00009 0.00009 1.95366 A32 1.94316 0.00000 0.00000 0.00094 0.00094 1.94410 D1 0.58689 0.00000 0.00000 -0.00192 -0.00192 0.58497 D2 -2.66383 0.00035 0.00000 -0.00136 -0.00136 -2.66519 D3 -2.66848 0.00034 0.00000 -0.00072 -0.00072 -2.66920 D4 0.36399 0.00070 0.00000 -0.00016 -0.00016 0.36383 D5 0.65483 0.00010 0.00000 0.00205 0.00205 0.65688 D6 -2.12697 0.00009 0.00000 -0.00211 -0.00211 -2.12908 D7 -2.37852 -0.00023 0.00000 0.00095 0.00095 -2.37757 D8 1.12287 -0.00023 0.00000 -0.00321 -0.00321 1.11966 D9 1.04359 -0.00024 0.00000 0.00023 0.00023 1.04382 D10 -2.48923 -0.00023 0.00000 0.00013 0.00013 -2.48910 D11 -2.20230 0.00009 0.00000 0.00067 0.00068 -2.20163 D12 0.54806 0.00011 0.00000 0.00058 0.00058 0.54863 D13 -2.85940 0.00022 0.00000 -0.00955 -0.00955 -2.86895 D14 0.34036 0.00024 0.00000 -0.01091 -0.01091 0.32945 D15 0.61804 0.00023 0.00000 -0.01346 -0.01346 0.60458 D16 -2.46538 0.00025 0.00000 -0.01481 -0.01481 -2.48020 D17 0.41583 -0.00008 0.00000 0.03066 0.03066 0.44649 D18 -2.73172 -0.00009 0.00000 0.03067 0.03067 -2.70105 D19 -3.08732 -0.00001 0.00000 0.03035 0.03035 -3.05696 D20 0.04832 -0.00002 0.00000 0.03036 0.03036 0.07868 D21 -3.08416 0.00003 0.00000 0.00377 0.00377 -3.08038 D22 0.05204 0.00002 0.00000 0.00379 0.00379 0.05583 D23 -2.49868 -0.00010 0.00000 -0.14961 -0.14964 -2.64832 D24 -0.39817 -0.00010 0.00000 -0.15403 -0.15401 -0.55218 D25 1.72002 -0.00011 0.00000 -0.15034 -0.15032 1.56970 D26 -3.01241 0.00003 0.00000 0.01766 0.01766 -2.99475 D27 0.18409 0.00004 0.00000 0.01643 0.01642 0.20051 D28 -2.75712 -0.00002 0.00000 -0.01444 -0.01444 -2.77157 D29 -0.66235 -0.00001 0.00000 -0.01446 -0.01446 -0.67681 D30 1.46349 -0.00001 0.00000 -0.01410 -0.01410 1.44939 Item Value Threshold Converged? Maximum Force 0.001899 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.213754 0.001800 NO RMS Displacement 0.048382 0.001200 NO Predicted change in Energy=-1.916238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.048464 0.243091 -0.043829 2 1 0 -1.262038 0.959807 -0.202063 3 6 0 -3.264359 0.100624 -0.700492 4 1 0 -3.517842 0.286854 -1.730762 5 6 0 -2.122563 -0.697819 1.021246 6 6 0 -4.097444 -0.501973 0.282201 7 1 0 -1.788311 -0.417894 2.026301 8 1 0 -4.307020 -0.019591 1.243920 9 6 0 -5.093924 -1.529698 -0.111867 10 8 0 -5.102175 -2.281185 -1.059132 11 8 0 -6.100857 -1.526309 0.828207 12 6 0 -7.153363 -2.517210 0.681518 13 1 0 -8.019451 -2.031296 1.142208 14 1 0 -7.329851 -2.752740 -0.374415 15 1 0 -6.842551 -3.408684 1.235950 16 6 0 -2.212612 -2.167289 0.843083 17 8 0 -2.536387 -2.985742 1.675087 18 8 0 -1.799464 -2.523210 -0.419612 19 6 0 -2.009652 -3.910345 -0.806473 20 1 0 -1.291213 -4.047859 -1.620276 21 1 0 -1.814096 -4.584933 0.033799 22 1 0 -3.046584 -3.996437 -1.155996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075726 0.000000 3 C 1.389210 2.235155 0.000000 4 H 2.237572 2.806855 1.077215 0.000000 5 C 1.423091 2.232647 2.214857 3.238817 0.000000 6 C 2.204481 3.226584 1.422266 2.238350 2.117711 7 H 2.188611 2.672196 3.143721 4.195649 1.095545 8 H 2.613116 3.510271 2.209600 3.092805 2.298136 9 C 3.524520 4.570463 2.520266 2.899090 3.287089 10 O 4.089983 5.097572 3.029720 3.091282 3.963976 11 O 4.507007 5.536823 3.609648 4.062986 4.068229 12 C 5.848536 6.897686 4.887469 5.186413 5.360461 13 H 6.498631 7.511085 5.527344 5.821706 6.046990 14 H 6.080899 7.115551 4.977574 5.060655 5.769438 15 H 6.160890 7.231440 5.372942 5.788961 5.447309 16 C 2.573614 3.431421 2.938065 3.788288 1.482967 17 O 3.690271 4.551375 3.962193 4.824204 2.415233 18 O 2.802791 3.530944 3.018165 3.545194 2.347875 19 C 4.223051 4.964133 4.203974 4.554715 3.697787 20 H 4.633667 5.204700 4.685000 4.874405 4.346441 21 H 4.834333 5.577145 4.959526 5.454424 4.022420 22 H 4.495192 5.353405 4.128053 4.347301 4.058950 6 7 8 9 10 6 C 0.000000 7 H 2.895005 0.000000 8 H 1.096137 2.667333 0.000000 9 C 1.484750 4.090838 2.176649 0.000000 10 O 2.444228 4.896269 3.324323 1.209178 0.000000 11 O 2.315394 4.611082 2.379258 1.377557 2.264785 12 C 3.682291 5.916025 3.828323 2.417834 2.700545 13 H 4.296577 6.497061 4.223677 3.222268 3.663174 14 H 3.993188 6.474845 4.384817 2.562056 2.377760 15 H 4.110257 5.925776 4.232603 2.899119 3.093148 16 C 2.576909 2.154163 3.026520 3.101679 3.461353 17 O 3.247481 2.697557 3.481249 3.443002 3.815182 18 O 3.139850 3.227224 3.914497 3.454742 3.372753 19 C 4.142594 4.502312 4.961852 3.957612 3.504525 20 H 4.905881 5.169263 5.790135 4.803858 4.237859 21 H 4.684650 4.618977 5.340544 4.484747 4.160915 22 H 3.922244 4.951387 4.812858 3.371440 2.678979 11 12 13 14 15 11 O 0.000000 12 C 1.452986 0.000000 13 H 2.008634 1.094741 0.000000 14 H 2.112074 1.096183 1.815537 0.000000 15 H 2.063903 1.094863 1.814133 1.805823 0.000000 16 C 3.940752 4.955761 5.816129 5.292560 4.809547 17 O 3.943678 4.745857 5.590967 5.218432 4.349111 18 O 4.588338 5.465963 6.431913 5.535332 5.381234 19 C 5.009367 5.532874 6.591348 5.461798 5.270679 20 H 5.957010 6.481199 7.547651 6.300369 6.275662 21 H 5.325654 5.762186 6.801181 5.826415 5.302272 22 H 4.400816 4.736054 5.820046 4.528137 4.525066 16 17 18 19 20 16 C 0.000000 17 O 1.211167 0.000000 18 O 1.375417 2.268205 0.000000 19 C 2.408417 2.700088 1.455329 0.000000 20 H 3.233212 3.679398 2.006108 1.094231 0.000000 21 H 2.580458 2.402695 2.111042 1.095157 1.815990 22 H 2.835068 3.049071 2.065905 1.097636 1.816460 21 22 21 H 0.000000 22 H 1.811343 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.700481 1.971840 -0.214105 2 1 0 2.513604 2.660880 -0.359851 3 6 0 0.515060 1.835138 -0.925437 4 1 0 0.318221 1.986711 -1.973613 5 6 0 1.547341 1.076394 0.881299 6 6 0 -0.382252 1.294172 0.036347 7 1 0 1.839166 1.387330 1.890445 8 1 0 -0.625540 1.819821 0.966950 9 6 0 -1.386487 0.277951 -0.367739 10 8 0 -1.368949 -0.510227 -1.284570 11 8 0 -2.438228 0.345128 0.519388 12 6 0 -3.509608 -0.622985 0.357930 13 1 0 -4.383444 -0.096623 0.755184 14 1 0 -3.640158 -0.895728 -0.695723 15 1 0 -3.251795 -1.499468 0.961283 16 6 0 1.424967 -0.396154 0.755525 17 8 0 1.037533 -1.172048 1.600989 18 8 0 1.889949 -0.812804 -0.470021 19 6 0 1.660274 -2.208290 -0.813316 20 1 0 2.413970 -2.396866 -1.583851 21 1 0 1.794963 -2.853727 0.061120 22 1 0 0.639907 -2.281116 -1.211251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2888810 0.7355158 0.6134014 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2826952624 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003970 -0.001772 0.002501 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150524778368 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344456 -0.000249187 0.000720843 2 1 -0.000100220 0.000125838 0.000189902 3 6 -0.000331841 -0.000687739 0.000371085 4 1 -0.000013184 -0.000212828 -0.000036714 5 6 0.001298745 0.000179534 -0.000305153 6 6 -0.000826700 0.001020091 -0.000994015 7 1 0.000444797 -0.000017655 -0.000144070 8 1 -0.000001916 -0.000145543 0.000102105 9 6 -0.000033240 -0.000024238 0.000003070 10 8 -0.000024252 0.000018219 -0.000016051 11 8 -0.000023428 -0.000035110 -0.000105366 12 6 -0.000003641 0.000029212 0.000053244 13 1 -0.000070251 -0.000063374 0.000019535 14 1 0.000067759 0.000106305 0.000064746 15 1 0.000037838 -0.000015759 -0.000047170 16 6 -0.000055382 0.000011736 0.000119224 17 8 -0.000310171 -0.000034107 -0.000067743 18 8 0.000304887 0.000007607 0.000044390 19 6 -0.000016881 -0.000008093 0.000039340 20 1 0.000000226 0.000020859 -0.000000702 21 1 -0.000007000 -0.000004378 -0.000001036 22 1 0.000008312 -0.000021390 -0.000009464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298745 RMS 0.000315623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002294848 RMS 0.000488934 Search for a saddle point. Step number 27 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05278 0.00027 0.00083 0.00122 0.01560 Eigenvalues --- 0.01739 0.01957 0.02775 0.02902 0.03536 Eigenvalues --- 0.03987 0.04877 0.05541 0.06014 0.06027 Eigenvalues --- 0.06051 0.06064 0.06199 0.07335 0.09000 Eigenvalues --- 0.09276 0.11053 0.11309 0.11394 0.11441 Eigenvalues --- 0.13263 0.13714 0.14132 0.14248 0.14396 Eigenvalues --- 0.14659 0.14951 0.15014 0.17623 0.18241 Eigenvalues --- 0.21524 0.21932 0.24347 0.25884 0.25909 Eigenvalues --- 0.25975 0.26230 0.26273 0.26625 0.27122 Eigenvalues --- 0.27692 0.27718 0.30815 0.36206 0.36392 Eigenvalues --- 0.38530 0.39273 0.40870 0.47360 0.50629 Eigenvalues --- 0.51328 0.70489 0.90970 0.91046 1.00141 Eigenvectors required to have negative eigenvalues: D15 D16 D6 D11 D13 1 -0.39066 -0.35393 -0.30724 -0.27998 -0.25089 D8 D9 D14 A3 D12 1 -0.23280 -0.22466 -0.21416 0.21368 -0.20746 RFO step: Lambda0=2.902754148D-05 Lambda=-5.63326188D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03176493 RMS(Int)= 0.00117716 Iteration 2 RMS(Cart)= 0.00121742 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03283 -0.00002 0.00000 -0.00001 -0.00001 2.03281 R2 2.62523 0.00135 0.00000 -0.00031 -0.00031 2.62491 R3 2.68925 -0.00042 0.00000 0.00015 0.00015 2.68941 R4 2.03564 0.00000 0.00000 -0.00008 -0.00008 2.03556 R5 2.68769 -0.00050 0.00000 0.00011 0.00011 2.68781 R6 2.07028 0.00000 0.00000 -0.00015 -0.00015 2.07013 R7 2.80240 0.00002 0.00000 0.00021 0.00021 2.80261 R8 2.07140 0.00003 0.00000 -0.00009 -0.00009 2.07131 R9 2.80577 0.00003 0.00000 0.00018 0.00018 2.80595 R10 2.28502 0.00000 0.00000 -0.00003 -0.00003 2.28499 R11 2.60321 -0.00002 0.00000 0.00020 0.00020 2.60340 R12 2.74575 -0.00007 0.00000 0.00002 0.00002 2.74576 R13 2.06876 0.00004 0.00000 0.00017 0.00017 2.06893 R14 2.07149 -0.00010 0.00000 -0.00087 -0.00087 2.07062 R15 2.06899 0.00000 0.00000 -0.00006 -0.00006 2.06893 R16 2.28877 0.00006 0.00000 -0.00008 -0.00008 2.28870 R17 2.59916 0.00002 0.00000 0.00000 0.00000 2.59916 R18 2.75017 0.00001 0.00000 0.00014 0.00014 2.75031 R19 2.06780 0.00000 0.00000 -0.00004 -0.00004 2.06776 R20 2.06955 0.00000 0.00000 -0.00021 -0.00021 2.06934 R21 2.07423 0.00000 0.00000 0.00041 0.00041 2.07464 A1 2.26355 -0.00110 0.00000 0.00030 0.00030 2.26384 A2 2.20021 -0.00115 0.00000 -0.00009 -0.00009 2.20012 A3 1.81357 0.00229 0.00000 -0.00016 -0.00016 1.81341 A4 2.26571 -0.00105 0.00000 0.00020 0.00020 2.26590 A5 1.80238 0.00226 0.00000 -0.00020 -0.00020 1.80218 A6 2.20960 -0.00116 0.00000 0.00001 0.00001 2.20961 A7 2.09645 -0.00015 0.00000 0.00025 0.00025 2.09670 A8 2.17536 0.00024 0.00000 -0.00089 -0.00089 2.17447 A9 1.96268 -0.00010 0.00000 0.00062 0.00062 1.96330 A10 2.13145 0.00025 0.00000 -0.00041 -0.00041 2.13104 A11 2.09787 -0.00017 0.00000 0.00019 0.00019 2.09807 A12 1.99233 -0.00007 0.00000 0.00004 0.00004 1.99237 A13 2.26879 -0.00002 0.00000 0.00002 0.00002 2.26881 A14 1.88363 0.00005 0.00000 0.00086 0.00086 1.88449 A15 2.13075 -0.00004 0.00000 -0.00088 -0.00088 2.12987 A16 2.04757 -0.00014 0.00000 -0.00322 -0.00322 2.04435 A17 1.80071 0.00018 0.00000 -0.00384 -0.00384 1.79687 A18 1.93950 -0.00020 0.00000 -0.00459 -0.00459 1.93491 A19 1.87394 -0.00001 0.00000 0.00764 0.00765 1.88159 A20 1.95343 0.00000 0.00000 0.00153 0.00152 1.95495 A21 1.95292 0.00000 0.00000 0.00008 0.00008 1.95301 A22 1.93752 0.00002 0.00000 -0.00083 -0.00082 1.93669 A23 2.21844 0.00006 0.00000 0.00055 0.00055 2.21899 A24 1.92674 -0.00005 0.00000 -0.00077 -0.00078 1.92596 A25 2.13658 -0.00001 0.00000 0.00027 0.00027 2.13685 A26 2.03454 -0.00004 0.00000 -0.00059 -0.00059 2.03396 A27 1.79533 -0.00004 0.00000 -0.00057 -0.00057 1.79477 A28 1.93624 0.00001 0.00000 -0.00057 -0.00057 1.93567 A29 1.87114 0.00004 0.00000 0.00057 0.00057 1.87171 A30 1.95625 0.00001 0.00000 0.00031 0.00031 1.95656 A31 1.95366 -0.00001 0.00000 -0.00009 -0.00009 1.95357 A32 1.94410 -0.00001 0.00000 0.00028 0.00028 1.94438 D1 0.58497 0.00001 0.00000 -0.00037 -0.00037 0.58459 D2 -2.66519 0.00046 0.00000 -0.00034 -0.00034 -2.66553 D3 -2.66920 0.00040 0.00000 0.00003 0.00003 -2.66916 D4 0.36383 0.00085 0.00000 0.00007 0.00007 0.36390 D5 0.65688 0.00010 0.00000 -0.00019 -0.00019 0.65669 D6 -2.12908 0.00012 0.00000 -0.00027 -0.00027 -2.12934 D7 -2.37757 -0.00027 0.00000 -0.00062 -0.00062 -2.37819 D8 1.11966 -0.00025 0.00000 -0.00069 -0.00069 1.11896 D9 1.04382 -0.00033 0.00000 0.00235 0.00235 1.04617 D10 -2.48910 -0.00031 0.00000 0.00183 0.00183 -2.48727 D11 -2.20163 0.00010 0.00000 0.00240 0.00240 -2.19923 D12 0.54863 0.00012 0.00000 0.00188 0.00188 0.55051 D13 -2.86895 0.00028 0.00000 0.00926 0.00926 -2.85969 D14 0.32945 0.00034 0.00000 0.00840 0.00840 0.33785 D15 0.60458 0.00031 0.00000 0.00923 0.00923 0.61382 D16 -2.48020 0.00038 0.00000 0.00837 0.00837 -2.47182 D17 0.44649 -0.00009 0.00000 0.01596 0.01596 0.46245 D18 -2.70105 -0.00013 0.00000 0.01540 0.01540 -2.68565 D19 -3.05696 0.00000 0.00000 0.01537 0.01537 -3.04159 D20 0.07868 -0.00004 0.00000 0.01482 0.01482 0.09350 D21 -3.08038 0.00000 0.00000 0.00094 0.00094 -3.07945 D22 0.05583 -0.00003 0.00000 0.00044 0.00044 0.05627 D23 -2.64832 -0.00005 0.00000 -0.09817 -0.09818 -2.74650 D24 -0.55218 -0.00004 0.00000 -0.10087 -0.10086 -0.65304 D25 1.56970 -0.00014 0.00000 -0.09974 -0.09974 1.46996 D26 -2.99475 -0.00005 0.00000 0.00808 0.00808 -2.98666 D27 0.20051 0.00001 0.00000 0.00726 0.00726 0.20777 D28 -2.77157 0.00000 0.00000 -0.01633 -0.01633 -2.78790 D29 -0.67681 0.00000 0.00000 -0.01657 -0.01657 -0.69338 D30 1.44939 0.00001 0.00000 -0.01620 -0.01620 1.43319 Item Value Threshold Converged? Maximum Force 0.002295 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.150915 0.001800 NO RMS Displacement 0.031798 0.001200 NO Predicted change in Energy=-1.453148D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.049405 0.241914 -0.048214 2 1 0 -1.263519 0.958542 -0.209454 3 6 0 -3.265162 0.095519 -0.703915 4 1 0 -3.519304 0.277325 -1.734770 5 6 0 -2.122381 -0.695006 1.020558 6 6 0 -4.097154 -0.504095 0.281613 7 1 0 -1.787821 -0.411314 2.024366 8 1 0 -4.308351 -0.016769 1.240428 9 6 0 -5.091148 -1.536329 -0.107278 10 8 0 -5.090178 -2.302809 -1.042470 11 8 0 -6.108860 -1.517587 0.821087 12 6 0 -7.158115 -2.511921 0.674254 13 1 0 -8.000509 -2.060466 1.208309 14 1 0 -7.387208 -2.684204 -0.383313 15 1 0 -6.815839 -3.433514 1.156089 16 6 0 -2.211760 -2.165151 0.846751 17 8 0 -2.543086 -2.980967 1.678313 18 8 0 -1.788784 -2.524591 -0.411689 19 6 0 -2.006041 -3.910428 -0.799568 20 1 0 -1.292594 -4.048537 -1.617622 21 1 0 -1.807666 -4.586508 0.038700 22 1 0 -3.045336 -3.992941 -1.143573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075718 0.000000 3 C 1.389044 2.235145 0.000000 4 H 2.237483 2.806993 1.077174 0.000000 5 C 1.423172 2.232665 2.214653 3.238619 0.000000 6 C 2.204222 3.226444 1.422327 2.238377 2.117125 7 H 2.188771 2.672330 3.143714 4.195636 1.095464 8 H 2.613494 3.510610 2.209371 3.092069 2.299307 9 C 3.523895 4.570072 2.520541 2.899787 3.285333 10 O 4.087844 5.096435 3.032702 3.099035 3.955874 11 O 4.508958 5.538100 3.607542 4.057082 4.075345 12 C 5.848460 6.897196 4.883971 5.179212 5.364673 13 H 6.503495 7.517413 5.543319 5.848776 6.037559 14 H 6.096442 7.127369 4.982059 5.055470 5.800532 15 H 6.138241 7.209931 5.340505 5.744087 5.435654 16 C 2.573185 3.431062 2.936810 3.786768 1.483078 17 O 3.689388 4.551998 3.957421 4.818569 2.415626 18 O 2.802425 3.528316 3.021600 3.549081 2.347338 19 C 4.219995 4.960488 4.200256 4.549928 3.696664 20 H 4.630743 5.201406 4.679646 4.866729 4.346805 21 H 4.835251 5.577208 4.959551 5.452685 4.025776 22 H 4.486166 5.344589 4.117903 4.336973 4.051133 6 7 8 9 10 6 C 0.000000 7 H 2.894619 0.000000 8 H 1.096092 2.668950 0.000000 9 C 1.484846 4.089198 2.176729 0.000000 10 O 2.444313 4.887617 3.323983 1.209163 0.000000 11 O 2.316281 4.619859 2.381205 1.377662 2.264317 12 C 3.681713 5.922450 3.829817 2.415559 2.695780 13 H 4.303166 6.479441 4.220162 3.235718 3.687108 14 H 4.002432 6.505082 4.385330 2.581803 2.419979 15 H 4.091142 5.930309 4.238957 2.858315 3.014972 16 C 2.575500 2.154634 3.027577 3.097816 3.445780 17 O 3.240493 2.700611 3.477697 3.430443 3.788171 18 O 3.145098 3.224950 3.920061 3.460482 3.368423 19 C 4.140629 4.501780 4.962136 3.953921 3.486451 20 H 4.902624 5.170950 5.789508 4.798055 4.219006 21 H 4.686881 4.623366 5.346035 4.483988 4.142354 22 H 3.912738 4.944212 4.805061 3.360683 2.654835 11 12 13 14 15 11 O 0.000000 12 C 1.452996 0.000000 13 H 2.005741 1.094831 0.000000 14 H 2.108495 1.095725 1.816163 0.000000 15 H 2.069498 1.094829 1.814230 1.804907 0.000000 16 C 3.950619 4.961495 5.800975 5.344880 4.785601 17 O 3.948552 4.746223 5.554431 5.272940 4.328272 18 O 4.604004 5.478060 6.436252 5.600771 5.343720 19 C 5.018499 5.538216 6.586925 5.534786 5.214038 20 H 5.962334 6.482146 7.545491 6.366258 6.211116 21 H 5.341411 5.773659 6.789711 5.910004 5.259253 22 H 4.401414 4.734223 5.815458 4.598113 4.451752 16 17 18 19 20 16 C 0.000000 17 O 1.211127 0.000000 18 O 1.375418 2.268338 0.000000 19 C 2.408044 2.700409 1.455402 0.000000 20 H 3.234988 3.683290 2.005715 1.094209 0.000000 21 H 2.584416 2.409758 2.110618 1.095048 1.816071 22 H 2.827907 3.039636 2.066550 1.097854 1.816567 21 22 21 H 0.000000 22 H 1.811607 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.697603 1.972657 -0.221444 2 1 0 2.509770 2.662048 -0.370755 3 6 0 0.512036 1.830895 -0.931217 4 1 0 0.313994 1.977473 -1.979833 5 6 0 1.546533 1.081644 0.877962 6 6 0 -0.383527 1.292716 0.033845 7 1 0 1.838925 1.396910 1.885512 8 1 0 -0.628245 1.823422 0.961143 9 6 0 -1.385031 0.271224 -0.364038 10 8 0 -1.359002 -0.532035 -1.267461 11 8 0 -2.446300 0.353115 0.510579 12 6 0 -3.513853 -0.619380 0.350012 13 1 0 -4.368847 -0.125578 0.823087 14 1 0 -3.695253 -0.828201 -0.710224 15 1 0 -3.221027 -1.529230 0.883939 16 6 0 1.425652 -0.391561 0.757228 17 8 0 1.031627 -1.164595 1.602208 18 8 0 1.900054 -0.811952 -0.463424 19 6 0 1.664336 -2.206312 -0.807503 20 1 0 2.413130 -2.395277 -1.582677 21 1 0 1.802662 -2.852937 0.065349 22 1 0 0.641361 -2.276202 -1.199828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2928448 0.7355048 0.6127944 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3586570090 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001642 0.000460 -0.000523 Ang= 0.20 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) = -0.150545858990 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270727 -0.000169543 0.000621336 2 1 -0.000095157 0.000121419 0.000168255 3 6 -0.000275529 -0.000589422 0.000256838 4 1 -0.000004907 -0.000185280 -0.000032972 5 6 0.001093357 0.000103566 -0.000237292 6 6 -0.000752812 0.000886664 -0.000842053 7 1 0.000403680 -0.000017014 -0.000132435 8 1 -0.000012219 -0.000136981 0.000107784 9 6 -0.000007368 0.000009826 -0.000019571 10 8 -0.000005145 0.000042584 -0.000022467 11 8 0.000013966 -0.000063021 -0.000054784 12 6 -0.000025838 0.000037493 0.000062168 13 1 -0.000055292 -0.000050353 0.000008716 14 1 0.000027331 0.000055530 0.000030282 15 1 0.000024758 -0.000002100 -0.000028708 16 6 -0.000006064 0.000001936 0.000106188 17 8 -0.000272451 -0.000027697 -0.000051997 18 8 0.000199280 0.000006339 0.000019211 19 6 -0.000008780 0.000004219 0.000023550 20 1 0.000008536 0.000008808 0.000003346 21 1 -0.000017963 -0.000003151 0.000004507 22 1 0.000039345 -0.000033820 0.000010099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093357 RMS 0.000268599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002069889 RMS 0.000433444 Search for a saddle point. Step number 28 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11111 -0.00557 0.00037 0.00094 0.00175 Eigenvalues --- 0.01578 0.01810 0.02762 0.02881 0.03785 Eigenvalues --- 0.04551 0.04875 0.05537 0.06014 0.06028 Eigenvalues --- 0.06052 0.06067 0.06212 0.07403 0.08999 Eigenvalues --- 0.09279 0.11059 0.11255 0.11393 0.11437 Eigenvalues --- 0.13264 0.13710 0.14059 0.14248 0.14396 Eigenvalues --- 0.14656 0.14950 0.15014 0.17619 0.18238 Eigenvalues --- 0.21524 0.21931 0.24347 0.25771 0.25886 Eigenvalues --- 0.25909 0.26230 0.26265 0.26612 0.27117 Eigenvalues --- 0.27692 0.27718 0.30814 0.34483 0.36222 Eigenvalues --- 0.36450 0.39139 0.40403 0.44193 0.50600 Eigenvalues --- 0.51248 0.70489 0.90869 0.91046 0.96813 Eigenvectors required to have negative eigenvalues: D6 A3 D11 A5 D8 1 -0.33380 0.31321 -0.31242 0.30091 -0.28966 D9 D5 D12 D10 R2 1 -0.27730 -0.23134 -0.22395 -0.18883 0.18748 RFO step: Lambda0=4.495752643D-05 Lambda=-5.60138558D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12626869 RMS(Int)= 0.03329831 Iteration 2 RMS(Cart)= 0.10088861 RMS(Int)= 0.00340622 Iteration 3 RMS(Cart)= 0.00574070 RMS(Int)= 0.00020198 Iteration 4 RMS(Cart)= 0.00001273 RMS(Int)= 0.00020187 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03281 -0.00001 0.00000 -0.00279 -0.00279 2.03002 R2 2.62491 0.00119 0.00000 0.00696 0.00696 2.63187 R3 2.68941 -0.00029 0.00000 0.00242 0.00242 2.69182 R4 2.03556 0.00000 0.00000 -0.00403 -0.00403 2.03153 R5 2.68781 -0.00039 0.00000 0.00322 0.00322 2.69103 R6 2.07013 0.00000 0.00000 0.00101 0.00101 2.07113 R7 2.80261 0.00003 0.00000 0.01279 0.01279 2.81540 R8 2.07131 0.00004 0.00000 0.00204 0.00204 2.07335 R9 2.80595 0.00000 0.00000 0.00484 0.00484 2.81080 R10 2.28499 -0.00001 0.00000 0.00054 0.00054 2.28553 R11 2.60340 0.00002 0.00000 -0.00564 -0.00564 2.59776 R12 2.74576 -0.00001 0.00000 0.00139 0.00139 2.74716 R13 2.06893 0.00003 0.00000 -0.00049 -0.00049 2.06845 R14 2.07062 -0.00004 0.00000 -0.00011 -0.00011 2.07051 R15 2.06893 0.00000 0.00000 0.00107 0.00107 2.07000 R16 2.28870 0.00006 0.00000 -0.00394 -0.00394 2.28476 R17 2.59916 0.00002 0.00000 0.00055 0.00055 2.59971 R18 2.75031 0.00001 0.00000 -0.00109 -0.00109 2.74922 R19 2.06776 0.00000 0.00000 0.00002 0.00002 2.06778 R20 2.06934 0.00000 0.00000 0.00006 0.00006 2.06940 R21 2.07464 -0.00004 0.00000 -0.00142 -0.00142 2.07323 A1 2.26384 -0.00100 0.00000 -0.00681 -0.00683 2.25701 A2 2.20012 -0.00103 0.00000 0.03077 0.03070 2.23082 A3 1.81341 0.00207 0.00000 -0.02566 -0.02571 1.78770 A4 2.26590 -0.00093 0.00000 -0.00431 -0.00438 2.26152 A5 1.80218 0.00198 0.00000 -0.02911 -0.02921 1.77297 A6 2.20961 -0.00101 0.00000 0.03080 0.03066 2.24027 A7 2.09670 -0.00019 0.00000 -0.00510 -0.00611 2.09059 A8 2.17447 0.00032 0.00000 -0.00161 -0.00252 2.17195 A9 1.96330 -0.00014 0.00000 -0.01682 -0.01775 1.94555 A10 2.13104 0.00025 0.00000 0.01449 0.01448 2.14552 A11 2.09807 -0.00018 0.00000 -0.01367 -0.01368 2.08439 A12 1.99237 -0.00006 0.00000 -0.00284 -0.00283 1.98954 A13 2.26881 -0.00003 0.00000 -0.01434 -0.01436 2.25445 A14 1.88449 0.00003 0.00000 0.00650 0.00647 1.89096 A15 2.12987 0.00001 0.00000 0.00791 0.00789 2.13776 A16 2.04435 0.00001 0.00000 0.00058 0.00058 2.04492 A17 1.79687 0.00013 0.00000 0.00396 0.00396 1.80082 A18 1.93491 -0.00010 0.00000 0.00080 0.00080 1.93571 A19 1.88159 -0.00002 0.00000 -0.00709 -0.00709 1.87450 A20 1.95495 -0.00001 0.00000 -0.00010 -0.00011 1.95484 A21 1.95301 -0.00001 0.00000 0.00017 0.00017 1.95318 A22 1.93669 0.00001 0.00000 0.00204 0.00204 1.93873 A23 2.21899 0.00001 0.00000 0.02490 0.02489 2.24388 A24 1.92596 0.00002 0.00000 -0.02727 -0.02728 1.89868 A25 2.13685 -0.00003 0.00000 0.00285 0.00283 2.13968 A26 2.03396 -0.00006 0.00000 0.00302 0.00302 2.03698 A27 1.79477 -0.00002 0.00000 0.00142 0.00142 1.79618 A28 1.93567 0.00000 0.00000 -0.00063 -0.00063 1.93504 A29 1.87171 0.00006 0.00000 0.00428 0.00428 1.87598 A30 1.95656 0.00000 0.00000 0.00048 0.00048 1.95704 A31 1.95357 0.00000 0.00000 -0.00014 -0.00015 1.95342 A32 1.94438 -0.00003 0.00000 -0.00470 -0.00470 1.93968 D1 0.58459 0.00001 0.00000 0.05901 0.05869 0.64329 D2 -2.66553 0.00041 0.00000 0.03501 0.03507 -2.63046 D3 -2.66916 0.00034 0.00000 0.04453 0.04447 -2.62470 D4 0.36390 0.00074 0.00000 0.02052 0.02085 0.38474 D5 0.65669 0.00007 0.00000 -0.13750 -0.13765 0.51904 D6 -2.12934 0.00011 0.00000 -0.05108 -0.05120 -2.18054 D7 -2.37819 -0.00023 0.00000 -0.12072 -0.12060 -2.49878 D8 1.11896 -0.00019 0.00000 -0.03429 -0.03415 1.08482 D9 1.04617 -0.00030 0.00000 -0.01776 -0.01755 1.02862 D10 -2.48727 -0.00029 0.00000 -0.02466 -0.02450 -2.51177 D11 -2.19923 0.00008 0.00000 -0.04347 -0.04363 -2.24286 D12 0.55051 0.00009 0.00000 -0.05036 -0.05058 0.49994 D13 -2.85969 0.00021 0.00000 0.30770 0.30792 -2.55177 D14 0.33785 0.00029 0.00000 0.29825 0.29842 0.63628 D15 0.61382 0.00026 0.00000 0.38654 0.38637 1.00019 D16 -2.47182 0.00034 0.00000 0.37709 0.37688 -2.09495 D17 0.46245 -0.00010 0.00000 -0.04973 -0.04972 0.41272 D18 -2.68565 -0.00012 0.00000 -0.03729 -0.03735 -2.72299 D19 -3.04159 -0.00001 0.00000 -0.05212 -0.05207 -3.09365 D20 0.09350 -0.00003 0.00000 -0.03968 -0.03969 0.05381 D21 -3.07945 -0.00001 0.00000 0.01781 0.01775 -3.06170 D22 0.05627 -0.00003 0.00000 0.02896 0.02902 0.08529 D23 -2.74650 -0.00003 0.00000 0.03866 0.03865 -2.70785 D24 -0.65304 -0.00002 0.00000 0.04119 0.04119 -0.61185 D25 1.46996 -0.00008 0.00000 0.03962 0.03962 1.50958 D26 -2.98666 -0.00011 0.00000 -0.09032 -0.09037 -3.07704 D27 0.20777 -0.00003 0.00000 -0.10015 -0.10010 0.10767 D28 -2.78790 0.00002 0.00000 0.00340 0.00341 -2.78449 D29 -0.69338 0.00001 0.00000 0.00448 0.00448 -0.68889 D30 1.43319 0.00001 0.00000 0.00108 0.00107 1.43426 Item Value Threshold Converged? Maximum Force 0.002070 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.858479 0.001800 NO RMS Displacement 0.210977 0.001200 NO Predicted change in Energy=-1.894728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.087901 0.223813 -0.071624 2 1 0 -1.302101 0.940927 -0.220806 3 6 0 -3.315315 0.111953 -0.720183 4 1 0 -3.563710 0.287943 -1.751220 5 6 0 -2.199464 -0.746580 0.965175 6 6 0 -4.123569 -0.472436 0.296220 7 1 0 -1.761214 -0.544666 1.949236 8 1 0 -4.289927 0.001143 1.271840 9 6 0 -5.164898 -1.465947 -0.079225 10 8 0 -5.228603 -2.172773 -1.058565 11 8 0 -6.127261 -1.475921 0.902352 12 6 0 -7.191497 -2.458469 0.778484 13 1 0 -8.015110 -2.006434 1.340105 14 1 0 -7.452536 -2.621681 -0.273044 15 1 0 -6.838359 -3.384468 1.245084 16 6 0 -2.375306 -2.208153 0.735996 17 8 0 -2.997373 -3.005506 1.398602 18 8 0 -1.644489 -2.574166 -0.370581 19 6 0 -1.759399 -3.958988 -0.801375 20 1 0 -0.858076 -4.102943 -1.404876 21 1 0 -1.791187 -4.634201 0.060182 22 1 0 -2.672926 -4.042286 -1.403178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074239 0.000000 3 C 1.392726 2.233743 0.000000 4 H 2.236776 2.807745 1.075039 0.000000 5 C 1.424451 2.249332 2.196050 3.210951 0.000000 6 C 2.182663 3.197749 1.424030 2.254691 2.055441 7 H 2.186587 2.669617 3.157876 4.199477 1.095997 8 H 2.589091 3.469624 2.220428 3.122264 2.241242 9 C 3.510449 4.553492 2.514269 2.904393 3.225222 10 O 4.072062 5.080787 2.999191 3.050699 3.912190 11 O 4.489338 5.512242 3.614001 4.089554 3.995432 12 C 5.827866 6.873097 4.886498 5.206056 5.280702 13 H 6.488358 7.495857 5.551614 5.885186 5.962343 14 H 6.075913 7.107936 4.978884 5.076798 5.713489 15 H 6.109032 7.176910 5.338453 5.760882 5.343795 16 C 2.578626 3.461784 2.896026 3.718742 1.489845 17 O 3.662951 4.590290 3.782709 4.592268 2.434597 18 O 2.848628 3.534904 3.182628 3.712310 2.330732 19 C 4.258671 4.955336 4.358902 4.711069 3.692414 20 H 4.691572 5.199982 4.926680 5.169167 4.322225 21 H 4.868851 5.603589 5.045584 5.536291 4.012393 22 H 4.507205 5.301847 4.258738 4.434582 4.085944 6 7 8 9 10 6 C 0.000000 7 H 2.884164 0.000000 8 H 1.097172 2.674166 0.000000 9 C 1.487409 4.067982 2.177912 0.000000 10 O 2.438788 4.870359 3.322320 1.209450 0.000000 11 O 2.321456 4.585365 2.386219 1.374677 2.266800 12 C 3.686338 5.875482 3.835649 2.414099 2.703576 13 H 4.311256 6.451281 4.232259 3.229603 3.680476 14 H 4.003165 6.453191 4.389530 2.570326 2.400924 15 H 4.092720 5.859839 4.237639 2.869668 3.060444 16 C 2.502507 2.148546 2.972186 2.999546 3.370906 17 O 2.983288 2.808384 3.275164 3.041772 3.421915 18 O 3.317790 3.084485 4.040805 3.702204 3.671555 19 C 4.353167 4.384457 5.136577 4.281843 3.910510 20 H 5.170856 4.972631 5.982134 5.221093 4.790302 21 H 4.776610 4.504855 5.403538 4.630248 4.373335 22 H 4.211431 4.929833 5.110747 3.821034 3.185173 11 12 13 14 15 11 O 0.000000 12 C 1.453734 0.000000 13 H 2.009240 1.094574 0.000000 14 H 2.109662 1.095669 1.815838 0.000000 15 H 2.065352 1.095398 1.814594 1.806591 0.000000 16 C 3.826357 4.822879 5.675652 5.193018 4.643461 17 O 3.518820 4.274865 5.116566 4.773908 3.862687 18 O 4.787666 5.665954 6.620693 5.809060 5.499386 19 C 5.305330 5.852794 6.894369 5.871910 5.505806 20 H 6.323674 6.898085 7.946911 6.852888 6.580446 21 H 5.430057 5.866270 6.876088 6.017653 5.332895 22 H 4.882021 5.261712 6.341074 5.112728 4.979643 16 17 18 19 20 16 C 0.000000 17 O 1.209043 0.000000 18 O 1.375708 2.268559 0.000000 19 C 2.410036 2.698445 1.454826 0.000000 20 H 3.236595 3.693298 2.006332 1.094221 0.000000 21 H 2.585271 2.428765 2.109696 1.095081 1.816404 22 H 2.833494 3.005021 2.068651 1.097104 1.815864 21 22 21 H 0.000000 22 H 1.808107 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.587188 2.054110 -0.114588 2 1 0 2.358607 2.796759 -0.200465 3 6 0 0.441291 1.878674 -0.886488 4 1 0 0.299043 2.018502 -1.942861 5 6 0 1.399269 1.107072 0.932726 6 6 0 -0.450310 1.289997 0.054983 7 1 0 1.721834 1.350820 1.951426 8 1 0 -0.737174 1.781724 0.992906 9 6 0 -1.409473 0.247990 -0.399566 10 8 0 -1.342545 -0.485651 -1.358763 11 8 0 -2.470770 0.226315 0.473884 12 6 0 -3.480112 -0.799165 0.266610 13 1 0 -4.374770 -0.364777 0.723759 14 1 0 -3.620723 -0.999187 -0.801431 15 1 0 -3.146618 -1.698669 0.795354 16 6 0 1.300879 -0.365566 0.729514 17 8 0 0.639816 -1.168919 1.345474 18 8 0 2.158846 -0.731562 -0.281679 19 6 0 2.139943 -2.130367 -0.681061 20 1 0 3.105415 -2.255098 -1.180687 21 1 0 2.039675 -2.783976 0.191834 22 1 0 1.299885 -2.264038 -1.373933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3365332 0.7327605 0.5985792 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4732006404 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999184 -0.011981 0.027742 -0.026796 Ang= -4.63 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) = -0.148547061316 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9963 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002786389 -0.001482553 -0.003348785 2 1 0.001214548 -0.001638763 0.000536928 3 6 0.003748728 0.002410581 0.002914147 4 1 -0.001946174 0.000796839 0.000549477 5 6 0.004910365 -0.002498906 0.000004389 6 6 -0.003507328 0.001961636 -0.000523901 7 1 -0.003692481 0.001162136 0.001306553 8 1 -0.002306283 0.001965271 -0.001000503 9 6 0.000323236 -0.001419021 -0.000923874 10 8 -0.000735263 0.000371403 0.000009714 11 8 -0.000651699 0.000342953 0.000417122 12 6 0.000145565 -0.000001584 0.000037201 13 1 0.000137880 0.000073541 -0.000001890 14 1 0.000001258 -0.000058168 -0.000019339 15 1 -0.000063518 -0.000004670 -0.000170029 16 6 0.003785839 -0.000067681 -0.002223325 17 8 0.001933970 -0.001265104 0.002075346 18 8 0.000003710 -0.000492965 0.000601271 19 6 -0.000779486 0.000116627 -0.000638719 20 1 0.000073369 0.000063570 0.000052488 21 1 -0.000063418 0.000014356 -0.000018430 22 1 0.000253570 -0.000349496 0.000364159 ------------------------------------------------------------------- Cartesian Forces: Max 0.004910365 RMS 0.001594062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016618832 RMS 0.003254911 Search for a saddle point. Step number 29 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11069 0.00027 0.00090 0.00172 0.00470 Eigenvalues --- 0.01579 0.01811 0.02765 0.02881 0.03793 Eigenvalues --- 0.04605 0.04882 0.05538 0.06014 0.06028 Eigenvalues --- 0.06052 0.06070 0.06284 0.07485 0.09092 Eigenvalues --- 0.09287 0.11021 0.11252 0.11389 0.11438 Eigenvalues --- 0.13263 0.13726 0.14058 0.14248 0.14397 Eigenvalues --- 0.14657 0.14950 0.15014 0.17620 0.18239 Eigenvalues --- 0.21524 0.21931 0.24354 0.25817 0.25886 Eigenvalues --- 0.25909 0.26230 0.26265 0.26612 0.27117 Eigenvalues --- 0.27692 0.27718 0.30831 0.34724 0.36221 Eigenvalues --- 0.36454 0.39191 0.40407 0.44500 0.50601 Eigenvalues --- 0.51249 0.70494 0.90889 0.91046 0.97313 Eigenvectors required to have negative eigenvalues: D6 D11 A3 A5 D8 1 -0.33986 -0.31765 0.30889 0.29637 -0.29394 D9 D5 D12 D7 D10 1 -0.27912 -0.24609 -0.22927 -0.20017 -0.19075 RFO step: Lambda0=4.082230971D-04 Lambda=-3.61098036D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08520936 RMS(Int)= 0.00443674 Iteration 2 RMS(Cart)= 0.00735976 RMS(Int)= 0.00003779 Iteration 3 RMS(Cart)= 0.00003217 RMS(Int)= 0.00003481 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 -0.00028 0.00000 0.00268 0.00268 2.03270 R2 2.63187 0.00316 0.00000 -0.01111 -0.01111 2.62076 R3 2.69182 0.00287 0.00000 0.00136 0.00136 2.69319 R4 2.03153 0.00005 0.00000 0.00368 0.00368 2.03521 R5 2.69103 0.00090 0.00000 -0.00050 -0.00050 2.69053 R6 2.07113 -0.00009 0.00000 -0.00007 -0.00007 2.07107 R7 2.81540 0.00130 0.00000 -0.00853 -0.00853 2.80687 R8 2.07335 0.00031 0.00000 -0.00181 -0.00181 2.07154 R9 2.81080 0.00122 0.00000 -0.00125 -0.00125 2.80955 R10 2.28553 -0.00019 0.00000 -0.00074 -0.00074 2.28479 R11 2.59776 0.00049 0.00000 0.00384 0.00384 2.60160 R12 2.74716 -0.00015 0.00000 -0.00089 -0.00089 2.74627 R13 2.06845 -0.00007 0.00000 0.00007 0.00007 2.06851 R14 2.07051 0.00003 0.00000 0.00034 0.00034 2.07085 R15 2.07000 -0.00009 0.00000 -0.00073 -0.00073 2.06928 R16 2.28476 0.00098 0.00000 0.00257 0.00257 2.28733 R17 2.59971 -0.00039 0.00000 -0.00065 -0.00065 2.59906 R18 2.74922 0.00026 0.00000 0.00059 0.00059 2.74981 R19 2.06778 0.00002 0.00000 0.00011 0.00011 2.06788 R20 2.06940 -0.00002 0.00000 0.00055 0.00055 2.06995 R21 2.07323 -0.00038 0.00000 -0.00106 -0.00106 2.07217 A1 2.25701 -0.00734 0.00000 0.00636 0.00630 2.26332 A2 2.23082 -0.00924 0.00000 -0.02831 -0.02832 2.20250 A3 1.78770 0.01662 0.00000 0.02001 0.01997 1.80767 A4 2.26152 -0.00496 0.00000 0.00661 0.00662 2.26814 A5 1.77297 0.01295 0.00000 0.01980 0.01980 1.79277 A6 2.24027 -0.00750 0.00000 -0.02615 -0.02616 2.21411 A7 2.09059 -0.00124 0.00000 -0.00032 -0.00038 2.09021 A8 2.17195 0.00285 0.00000 -0.00013 -0.00018 2.17176 A9 1.94555 -0.00211 0.00000 0.00737 0.00732 1.95287 A10 2.14552 -0.00025 0.00000 -0.01205 -0.01208 2.13344 A11 2.08439 -0.00025 0.00000 0.00352 0.00348 2.08787 A12 1.98954 -0.00015 0.00000 0.00289 0.00284 1.99238 A13 2.25445 0.00077 0.00000 0.00776 0.00776 2.26221 A14 1.89096 -0.00042 0.00000 -0.00411 -0.00411 1.88685 A15 2.13776 -0.00036 0.00000 -0.00366 -0.00366 2.13410 A16 2.04492 -0.00037 0.00000 -0.00077 -0.00077 2.04415 A17 1.80082 -0.00022 0.00000 -0.00119 -0.00119 1.79964 A18 1.93571 0.00004 0.00000 0.00011 0.00011 1.93582 A19 1.87450 0.00016 0.00000 0.00260 0.00260 1.87710 A20 1.95484 0.00006 0.00000 -0.00012 -0.00012 1.95472 A21 1.95318 0.00008 0.00000 0.00040 0.00040 1.95358 A22 1.93873 -0.00012 0.00000 -0.00160 -0.00160 1.93713 A23 2.24388 -0.00065 0.00000 -0.01141 -0.01142 2.23246 A24 1.89868 0.00154 0.00000 0.01417 0.01415 1.91283 A25 2.13968 -0.00095 0.00000 -0.00318 -0.00320 2.13648 A26 2.03698 -0.00039 0.00000 -0.00186 -0.00186 2.03512 A27 1.79618 -0.00016 0.00000 -0.00089 -0.00089 1.79529 A28 1.93504 -0.00014 0.00000 0.00029 0.00029 1.93533 A29 1.87598 0.00057 0.00000 0.00016 0.00016 1.87614 A30 1.95704 -0.00001 0.00000 -0.00053 -0.00053 1.95652 A31 1.95342 0.00007 0.00000 0.00164 0.00164 1.95506 A32 1.93968 -0.00029 0.00000 -0.00065 -0.00065 1.93903 D1 0.64329 0.00118 0.00000 0.00156 0.00162 0.64490 D2 -2.63046 0.00475 0.00000 0.00162 0.00173 -2.62873 D3 -2.62470 0.00119 0.00000 -0.01640 -0.01651 -2.64121 D4 0.38474 0.00476 0.00000 -0.01634 -0.01640 0.36834 D5 0.51904 0.00357 0.00000 0.07233 0.07241 0.59145 D6 -2.18054 0.00553 0.00000 0.05119 0.05129 -2.12925 D7 -2.49878 0.00342 0.00000 0.08653 0.08642 -2.41236 D8 1.08482 0.00538 0.00000 0.06539 0.06531 1.15013 D9 1.02862 -0.00003 0.00000 0.03307 0.03306 1.06169 D10 -2.51177 -0.00199 0.00000 0.01693 0.01699 -2.49478 D11 -2.24286 0.00371 0.00000 0.03654 0.03648 -2.20638 D12 0.49994 0.00176 0.00000 0.02040 0.02041 0.52034 D13 -2.55177 -0.00307 0.00000 -0.16343 -0.16340 -2.71517 D14 0.63628 -0.00158 0.00000 -0.15311 -0.15309 0.48318 D15 1.00019 -0.00131 0.00000 -0.18152 -0.18153 0.81866 D16 -2.09495 0.00018 0.00000 -0.17120 -0.17123 -2.26618 D17 0.41272 0.00044 0.00000 0.00583 0.00586 0.41858 D18 -2.72299 0.00114 0.00000 0.00699 0.00702 -2.71597 D19 -3.09365 -0.00137 0.00000 -0.01227 -0.01230 -3.10596 D20 0.05381 -0.00067 0.00000 -0.01111 -0.01114 0.04268 D21 -3.06170 -0.00043 0.00000 -0.00690 -0.00689 -3.06859 D22 0.08529 0.00021 0.00000 -0.00588 -0.00588 0.07941 D23 -2.70785 -0.00003 0.00000 -0.00165 -0.00165 -2.70950 D24 -0.61185 -0.00007 0.00000 -0.00243 -0.00243 -0.61428 D25 1.50958 -0.00009 0.00000 -0.00266 -0.00266 1.50692 D26 -3.07704 -0.00047 0.00000 0.02805 0.02803 -3.04901 D27 0.10767 0.00091 0.00000 0.03793 0.03795 0.14562 D28 -2.78449 0.00006 0.00000 0.01110 0.01110 -2.77339 D29 -0.68889 -0.00011 0.00000 0.01011 0.01011 -0.67878 D30 1.43426 -0.00018 0.00000 0.00959 0.00959 1.44386 Item Value Threshold Converged? Maximum Force 0.016619 0.000450 NO RMS Force 0.003255 0.000300 NO Maximum Displacement 0.478936 0.001800 NO RMS Displacement 0.085573 0.001200 NO Predicted change in Energy=-1.850319D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.084977 0.205302 -0.072341 2 1 0 -1.292916 0.917959 -0.219980 3 6 0 -3.314201 0.103632 -0.706387 4 1 0 -3.579319 0.285231 -1.734317 5 6 0 -2.173274 -0.748144 0.983246 6 6 0 -4.137124 -0.481693 0.297259 7 1 0 -1.784350 -0.497408 1.976725 8 1 0 -4.322309 0.007859 1.260447 9 6 0 -5.173163 -1.475512 -0.089219 10 8 0 -5.230024 -2.191237 -1.062014 11 8 0 -6.150784 -1.473460 0.880096 12 6 0 -7.220793 -2.447375 0.743932 13 1 0 -8.047524 -1.986460 1.293699 14 1 0 -7.469558 -2.610319 -0.310794 15 1 0 -6.883664 -3.376388 1.215457 16 6 0 -2.274631 -2.216357 0.782548 17 8 0 -2.743931 -3.039319 1.535920 18 8 0 -1.673265 -2.562213 -0.405044 19 6 0 -1.788495 -3.954340 -0.812638 20 1 0 -0.957071 -4.072371 -1.514241 21 1 0 -1.697516 -4.622743 0.050379 22 1 0 -2.761330 -4.074480 -1.304130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075658 0.000000 3 C 1.386846 2.232782 0.000000 4 H 2.236428 2.814463 1.076989 0.000000 5 C 1.425173 2.235773 2.209547 3.229547 0.000000 6 C 2.195421 3.211866 1.423768 2.242012 2.097209 7 H 2.186973 2.659000 3.146551 4.195983 1.095961 8 H 2.611697 3.492445 2.212214 3.097996 2.294936 9 C 3.516008 4.560935 2.516015 2.889101 3.267810 10 O 4.076048 5.086938 3.010526 3.051182 3.950864 11 O 4.500685 5.525210 3.612527 4.067012 4.044418 12 C 5.837773 6.884354 4.885951 5.183549 5.331239 13 H 6.497834 7.506771 5.547358 5.856135 6.011375 14 H 6.080978 7.113924 4.978857 5.054166 5.761325 15 H 6.124894 7.194329 5.342761 5.746940 5.399016 16 C 2.575118 3.434059 2.946181 3.780842 1.485330 17 O 3.680800 4.566035 3.902728 4.737611 2.424991 18 O 2.817683 3.505783 3.144870 3.675316 2.338420 19 C 4.235393 4.933167 4.336612 4.693667 3.694990 20 H 4.652927 5.166362 4.862889 5.090512 4.332098 21 H 4.845122 5.562030 5.052226 5.551084 4.013616 22 H 4.504585 5.315644 4.256710 4.456596 4.079511 6 7 8 9 10 6 C 0.000000 7 H 2.890744 0.000000 8 H 1.096214 2.685067 0.000000 9 C 1.486748 4.087649 2.178518 0.000000 10 O 2.442251 4.896495 3.324724 1.209059 0.000000 11 O 2.319079 4.606628 2.383756 1.376706 2.266008 12 C 3.684078 5.905681 3.833558 2.414838 2.700038 13 H 4.306790 6.473883 4.225594 3.230399 3.678263 14 H 4.000737 6.482186 4.385070 2.571053 2.399057 15 H 4.094610 5.905173 4.244490 2.870771 3.053847 16 C 2.591032 2.149703 3.060802 3.116139 3.483876 17 O 3.164920 2.752529 3.442739 3.314776 3.694477 18 O 3.300363 3.154138 4.049266 3.678308 3.635900 19 C 4.336728 4.441953 5.139738 4.257218 3.874900 20 H 5.127108 5.064740 5.972603 5.152650 4.690555 21 H 4.812581 4.553762 5.458596 4.690914 4.430379 22 H 4.167178 4.951156 5.067464 3.748010 3.114430 11 12 13 14 15 11 O 0.000000 12 C 1.453261 0.000000 13 H 2.007949 1.094610 0.000000 14 H 2.109463 1.095848 1.815941 0.000000 15 H 2.066571 1.095014 1.814550 1.805429 0.000000 16 C 3.947908 4.951705 5.800037 5.323333 4.772450 17 O 3.806398 4.584750 5.412512 5.091753 4.165778 18 O 4.783842 5.666427 6.621812 5.797259 5.516989 19 C 5.296196 5.848394 6.890911 5.859413 5.514341 20 H 6.281867 6.853770 7.906332 6.782210 6.562024 21 H 5.517066 5.976607 6.987019 6.123460 5.459573 22 H 4.798390 5.169994 6.249191 5.029701 4.881526 16 17 18 19 20 16 C 0.000000 17 O 1.210404 0.000000 18 O 1.375366 2.267442 0.000000 19 C 2.408637 2.695524 1.455138 0.000000 20 H 3.233572 3.682872 2.005948 1.094277 0.000000 21 H 2.580664 2.410197 2.110399 1.095372 1.816371 22 H 2.836145 3.022870 2.068620 1.096543 1.816453 21 22 21 H 0.000000 22 H 1.807481 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550063 2.055876 -0.149627 2 1 0 2.318358 2.802344 -0.247337 3 6 0 0.384830 1.883402 -0.881629 4 1 0 0.199606 2.031907 -1.932126 5 6 0 1.416463 1.120288 0.917117 6 6 0 -0.492430 1.279491 0.063263 7 1 0 1.708065 1.408755 1.933427 8 1 0 -0.780632 1.778560 0.995762 9 6 0 -1.445527 0.230112 -0.384877 10 8 0 -1.387094 -0.506529 -1.341835 11 8 0 -2.500720 0.204768 0.499004 12 6 0 -3.509716 -0.821418 0.296922 13 1 0 -4.400204 -0.389596 0.764610 14 1 0 -3.660642 -1.016750 -0.770762 15 1 0 -3.171566 -1.723881 0.816798 16 6 0 1.399689 -0.354752 0.743397 17 8 0 0.906454 -1.184099 1.474137 18 8 0 2.114558 -0.694946 -0.381263 19 6 0 2.098002 -2.098735 -0.764054 20 1 0 2.990329 -2.190895 -1.390714 21 1 0 2.146105 -2.744928 0.119100 22 1 0 1.176752 -2.274656 -1.332171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3119619 0.7121521 0.5912131 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.4000445536 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.000794 -0.012856 -0.006508 Ang= -1.65 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) = -0.150315293699 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256597 0.001394548 0.000659507 2 1 0.000634625 -0.000924595 -0.000568837 3 6 0.000465914 -0.000742097 -0.000675604 4 1 -0.000517088 0.000855841 0.000356952 5 6 0.000667518 -0.001119789 -0.000620607 6 6 -0.000025340 -0.000118494 0.000396341 7 1 -0.001749170 0.000457461 0.000527764 8 1 -0.000188730 0.000091137 -0.000106669 9 6 0.000743870 -0.000256213 0.000011745 10 8 0.000006204 0.000063685 0.000261191 11 8 0.000080145 -0.000204284 0.000133267 12 6 -0.000006218 0.000058977 -0.000023383 13 1 0.000005498 -0.000007022 0.000028741 14 1 -0.000035780 0.000016341 -0.000005429 15 1 -0.000019230 -0.000006211 -0.000037042 16 6 -0.000613099 0.000410471 -0.000459147 17 8 0.000634289 0.000186122 0.000320764 18 8 -0.000310645 -0.000067848 -0.000176428 19 6 -0.000215946 0.000037012 -0.000063765 20 1 -0.000009445 0.000003163 -0.000024576 21 1 0.000039854 -0.000002070 0.000004938 22 1 0.000156175 -0.000126134 0.000060277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001749170 RMS 0.000469181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003021444 RMS 0.000616841 Search for a saddle point. Step number 30 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11732 -0.00026 0.00086 0.00172 0.00343 Eigenvalues --- 0.01581 0.01805 0.02754 0.02880 0.03772 Eigenvalues --- 0.04755 0.04933 0.05538 0.06014 0.06028 Eigenvalues --- 0.06052 0.06072 0.06430 0.07628 0.09123 Eigenvalues --- 0.09303 0.11041 0.11252 0.11391 0.11438 Eigenvalues --- 0.13266 0.13702 0.14059 0.14248 0.14396 Eigenvalues --- 0.14655 0.14950 0.15014 0.17619 0.18237 Eigenvalues --- 0.21525 0.21931 0.24357 0.25859 0.25887 Eigenvalues --- 0.25909 0.26230 0.26266 0.26613 0.27117 Eigenvalues --- 0.27692 0.27718 0.30835 0.34869 0.36222 Eigenvalues --- 0.36455 0.39237 0.40407 0.44733 0.50602 Eigenvalues --- 0.51250 0.70496 0.90893 0.91046 0.97488 Eigenvectors required to have negative eigenvalues: D6 D11 A3 D8 A5 1 -0.33952 -0.31491 0.30688 -0.30026 0.29274 D9 D5 D12 D7 D10 1 -0.28114 -0.25366 -0.22675 -0.21441 -0.19298 RFO step: Lambda0=9.629230025D-05 Lambda=-9.55096773D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.22545884 RMS(Int)= 0.06582749 Iteration 2 RMS(Cart)= 0.11203606 RMS(Int)= 0.02215411 Iteration 3 RMS(Cart)= 0.04158873 RMS(Int)= 0.00217820 Iteration 4 RMS(Cart)= 0.00222087 RMS(Int)= 0.00058115 Iteration 5 RMS(Cart)= 0.00000473 RMS(Int)= 0.00058114 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03270 -0.00007 0.00000 -0.00021 -0.00021 2.03249 R2 2.62076 -0.00059 0.00000 0.01942 0.01942 2.64018 R3 2.69319 -0.00008 0.00000 -0.01426 -0.01426 2.67893 R4 2.03521 -0.00007 0.00000 0.00079 0.00079 2.03600 R5 2.69053 0.00029 0.00000 -0.01212 -0.01212 2.67841 R6 2.07107 -0.00004 0.00000 -0.00034 -0.00034 2.07073 R7 2.80687 -0.00037 0.00000 -0.00958 -0.00958 2.79729 R8 2.07154 -0.00002 0.00000 0.00030 0.00030 2.07184 R9 2.80955 -0.00041 0.00000 -0.00947 -0.00947 2.80008 R10 2.28479 -0.00025 0.00000 -0.00091 -0.00091 2.28388 R11 2.60160 0.00005 0.00000 0.00441 0.00441 2.60601 R12 2.74627 0.00000 0.00000 -0.00152 -0.00152 2.74475 R13 2.06851 0.00001 0.00000 0.00186 0.00186 2.07037 R14 2.07085 0.00001 0.00000 -0.00365 -0.00365 2.06721 R15 2.06928 -0.00002 0.00000 -0.00098 -0.00098 2.06830 R16 2.28733 -0.00017 0.00000 0.00213 0.00213 2.28946 R17 2.59906 0.00006 0.00000 0.00159 0.00159 2.60065 R18 2.74981 0.00009 0.00000 0.00018 0.00018 2.74999 R19 2.06788 0.00001 0.00000 0.00102 0.00102 2.06891 R20 2.06995 0.00001 0.00000 -0.00082 -0.00082 2.06913 R21 2.07217 -0.00015 0.00000 -0.00054 -0.00054 2.07163 A1 2.26332 0.00178 0.00000 -0.00048 -0.00082 2.26250 A2 2.20250 0.00122 0.00000 -0.00857 -0.00893 2.19356 A3 1.80767 -0.00302 0.00000 0.01539 0.01504 1.82271 A4 2.26814 0.00151 0.00000 -0.00323 -0.00336 2.26478 A5 1.79277 -0.00249 0.00000 0.02088 0.02074 1.81351 A6 2.21411 0.00093 0.00000 -0.01401 -0.01415 2.19996 A7 2.09021 -0.00003 0.00000 0.01005 0.00713 2.09734 A8 2.17176 0.00009 0.00000 0.02154 0.01872 2.19048 A9 1.95287 0.00021 0.00000 0.01613 0.01328 1.96615 A10 2.13344 -0.00016 0.00000 0.00294 0.00207 2.13551 A11 2.08787 0.00043 0.00000 0.02203 0.02119 2.10906 A12 1.99238 -0.00010 0.00000 0.00096 0.00010 1.99247 A13 2.26221 0.00008 0.00000 0.01025 0.01016 2.27237 A14 1.88685 -0.00002 0.00000 -0.00085 -0.00094 1.88591 A15 2.13410 -0.00005 0.00000 -0.00925 -0.00934 2.12476 A16 2.04415 0.00007 0.00000 -0.00982 -0.00982 2.03433 A17 1.79964 -0.00002 0.00000 -0.02428 -0.02433 1.77530 A18 1.93582 0.00001 0.00000 -0.01777 -0.01785 1.91797 A19 1.87710 0.00005 0.00000 0.04111 0.04118 1.91828 A20 1.95472 -0.00001 0.00000 0.00658 0.00633 1.96105 A21 1.95358 -0.00001 0.00000 -0.00268 -0.00255 1.95103 A22 1.93713 -0.00001 0.00000 -0.00308 -0.00304 1.93409 A23 2.23246 -0.00049 0.00000 -0.02570 -0.02571 2.20674 A24 1.91283 0.00049 0.00000 0.02829 0.02828 1.94111 A25 2.13648 -0.00001 0.00000 -0.00313 -0.00315 2.13333 A26 2.03512 0.00000 0.00000 -0.00352 -0.00352 2.03160 A27 1.79529 -0.00003 0.00000 -0.00588 -0.00588 1.78941 A28 1.93533 -0.00005 0.00000 -0.00361 -0.00362 1.93171 A29 1.87614 0.00025 0.00000 0.00845 0.00845 1.88459 A30 1.95652 -0.00003 0.00000 0.00065 0.00063 1.95715 A31 1.95506 -0.00006 0.00000 -0.00465 -0.00465 1.95042 A32 1.93903 -0.00006 0.00000 0.00454 0.00453 1.94357 D1 0.64490 -0.00031 0.00000 -0.08549 -0.08562 0.55928 D2 -2.62873 -0.00073 0.00000 -0.05696 -0.05697 -2.68570 D3 -2.64121 -0.00046 0.00000 -0.03905 -0.03904 -2.68025 D4 0.36834 -0.00089 0.00000 -0.01052 -0.01039 0.35795 D5 0.59145 0.00079 0.00000 0.09300 0.09298 0.68443 D6 -2.12925 -0.00007 0.00000 -0.05100 -0.05111 -2.18035 D7 -2.41236 0.00086 0.00000 0.04795 0.04805 -2.36431 D8 1.15013 0.00000 0.00000 -0.09606 -0.09604 1.05409 D9 1.06169 0.00046 0.00000 -0.06597 -0.06597 0.99571 D10 -2.49478 0.00093 0.00000 0.00826 0.00838 -2.48641 D11 -2.20638 0.00012 0.00000 -0.03766 -0.03778 -2.24416 D12 0.52034 0.00059 0.00000 0.03656 0.03656 0.55691 D13 -2.71517 -0.00027 0.00000 -0.20573 -0.20542 -2.92059 D14 0.48318 -0.00011 0.00000 -0.19522 -0.19496 0.28822 D15 0.81866 -0.00102 0.00000 -0.33850 -0.33876 0.47990 D16 -2.26618 -0.00086 0.00000 -0.32799 -0.32830 -2.59447 D17 0.41858 -0.00024 0.00000 -0.09508 -0.09509 0.32349 D18 -2.71597 -0.00036 0.00000 -0.12033 -0.12044 -2.83641 D19 -3.10596 0.00018 0.00000 -0.02662 -0.02651 -3.13247 D20 0.04268 0.00005 0.00000 -0.05187 -0.05186 -0.00919 D21 -3.06859 -0.00012 0.00000 -0.02323 -0.02335 -3.09194 D22 0.07941 -0.00023 0.00000 -0.04633 -0.04621 0.03320 D23 -2.70950 -0.00006 0.00000 -0.48647 -0.48679 3.08689 D24 -0.61428 -0.00007 0.00000 -0.50143 -0.50118 -1.11546 D25 1.50692 -0.00005 0.00000 -0.48956 -0.48948 1.01744 D26 -3.04901 -0.00024 0.00000 -0.01027 -0.01032 -3.05933 D27 0.14562 -0.00007 0.00000 0.00051 0.00057 0.14619 D28 -2.77339 -0.00002 0.00000 -0.06955 -0.06957 -2.84296 D29 -0.67878 -0.00010 0.00000 -0.07390 -0.07389 -0.75267 D30 1.44386 -0.00004 0.00000 -0.06508 -0.06507 1.37879 Item Value Threshold Converged? Maximum Force 0.003021 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 1.342110 0.001800 NO RMS Displacement 0.348555 0.001200 NO Predicted change in Energy=-9.367923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.005811 0.277387 -0.047353 2 1 0 -1.208718 0.983072 -0.200501 3 6 0 -3.211342 0.130929 -0.738146 4 1 0 -3.438494 0.316632 -1.774835 5 6 0 -2.098412 -0.645646 1.024608 6 6 0 -4.078066 -0.465087 0.211827 7 1 0 -1.796603 -0.348133 2.035120 8 1 0 -4.288078 -0.004756 1.184465 9 6 0 -5.064421 -1.491720 -0.198875 10 8 0 -5.109624 -2.176005 -1.194048 11 8 0 -6.009110 -1.600512 0.799866 12 6 0 -7.037213 -2.609552 0.614190 13 1 0 -7.602396 -2.525984 1.549020 14 1 0 -7.644347 -2.365398 -0.262413 15 1 0 -6.575865 -3.596067 0.505243 16 6 0 -2.260946 -2.110433 0.886210 17 8 0 -2.554136 -2.888347 1.767511 18 8 0 -1.950827 -2.527767 -0.387996 19 6 0 -2.173669 -3.935895 -0.679929 20 1 0 -1.582231 -4.086439 -1.588867 21 1 0 -1.824944 -4.562256 0.147689 22 1 0 -3.244967 -4.077860 -0.864184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075548 0.000000 3 C 1.397122 2.241810 0.000000 4 H 2.244619 2.809727 1.077407 0.000000 5 C 1.417627 2.223774 2.224632 3.249412 0.000000 6 C 2.216458 3.240422 1.417355 2.228669 2.147614 7 H 2.184431 2.667531 3.149920 4.201604 1.095781 8 H 2.608778 3.518010 2.207760 3.095568 2.287123 9 C 3.536636 4.581598 2.521449 2.897831 3.318126 10 O 4.119187 5.117028 3.022130 3.056669 4.041266 11 O 4.502298 5.542508 3.631924 4.112492 4.031853 12 C 5.838413 6.895072 4.896564 5.217353 5.330772 13 H 6.459804 7.500228 5.618867 6.038755 5.839908 14 H 6.230863 7.254888 5.109746 5.212475 5.947383 15 H 6.016178 7.090335 5.172671 5.509180 5.387236 16 C 2.576493 3.443530 2.926686 3.789251 1.480261 17 O 3.690022 4.546549 3.978224 4.858209 2.406096 18 O 2.826296 3.593309 2.963136 3.496724 2.357883 19 C 4.263810 5.035595 4.197525 4.569746 3.706326 20 H 4.647436 5.269442 4.600427 4.781980 4.351523 21 H 4.846948 5.590316 4.973208 5.486637 4.022886 22 H 4.601184 5.495436 4.210810 4.492025 4.081938 6 7 8 9 10 6 C 0.000000 7 H 2.922866 0.000000 8 H 1.096373 2.654989 0.000000 9 C 1.481738 4.120335 2.174259 0.000000 10 O 2.442916 4.974410 3.323640 1.208577 0.000000 11 O 2.316011 4.565032 2.378298 1.379042 2.261849 12 C 3.676571 5.881926 3.829872 2.408844 2.678299 13 H 4.296077 6.219852 4.180215 3.250562 3.723012 14 H 4.068715 6.598797 4.350934 2.724586 2.707145 15 H 4.015984 5.977536 4.311940 2.684868 2.655942 16 C 2.542417 2.154370 2.938043 3.069151 3.527994 17 O 3.258021 2.664237 3.414908 3.481202 3.976026 18 O 3.023175 3.262834 3.781661 3.286887 3.278942 19 C 4.058136 4.515054 4.837411 3.815999 3.461411 20 H 4.752461 5.210967 5.627887 4.559637 4.030899 21 H 4.676267 4.617579 5.283251 4.476886 4.275930 22 H 3.860568 4.941112 4.677095 3.231280 2.683805 11 12 13 14 15 11 O 0.000000 12 C 1.452458 0.000000 13 H 1.989043 1.095592 0.000000 14 H 2.094634 1.093918 1.819022 0.000000 15 H 2.095293 1.094497 1.813371 1.801526 0.000000 16 C 3.783677 4.809974 5.398434 5.510477 4.579386 17 O 3.812046 4.637441 5.065962 5.504936 4.274166 18 O 4.329027 5.184823 5.974301 5.697220 4.830126 19 C 4.728045 5.204613 6.035490 5.706935 4.571591 20 H 5.610983 6.065599 6.965898 6.439776 5.437108 21 H 5.167640 5.585556 6.284034 6.233765 4.861339 22 H 4.067776 4.326968 5.217189 4.759118 3.633503 16 17 18 19 20 16 C 0.000000 17 O 1.211529 0.000000 18 O 1.376206 2.267203 0.000000 19 C 2.406807 2.689252 1.455235 0.000000 20 H 3.239021 3.693954 2.001852 1.094820 0.000000 21 H 2.597488 2.440802 2.107594 1.094939 1.816849 22 H 2.811218 2.969513 2.074690 1.096258 1.813816 21 22 21 H 0.000000 22 H 1.809694 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.893027 1.852035 -0.175513 2 1 0 2.762638 2.469521 -0.314405 3 6 0 0.682358 1.847957 -0.872804 4 1 0 0.482081 2.073479 -1.907132 5 6 0 1.695412 0.927706 0.881006 6 6 0 -0.248769 1.334478 0.064339 7 1 0 2.022367 1.174818 1.897260 8 1 0 -0.412789 1.799482 1.043575 9 6 0 -1.338327 0.427358 -0.366409 10 8 0 -1.452150 -0.232245 -1.372702 11 8 0 -2.294456 0.405854 0.627125 12 6 0 -3.424790 -0.482797 0.421511 13 1 0 -3.982487 -0.353212 1.355590 14 1 0 -3.997319 -0.160524 -0.453136 15 1 0 -3.072414 -1.511654 0.298191 16 6 0 1.375950 -0.508484 0.718299 17 8 0 0.995639 -1.263830 1.585835 18 8 0 1.645721 -0.936849 -0.561416 19 6 0 1.273244 -2.307768 -0.876928 20 1 0 1.849653 -2.507180 -1.786114 21 1 0 1.547758 -2.981180 -0.058363 22 1 0 0.193853 -2.329900 -1.067209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580797 0.7660696 0.6376122 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0890538976 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996660 -0.010675 -0.032027 0.074354 Ang= -9.37 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) = -0.150352442062 A.U. after 17 cycles NFock= 16 Conv=0.22D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002486056 -0.003299358 0.003395932 2 1 -0.000929242 0.001481043 0.000554329 3 6 -0.001818104 -0.003441306 0.002993819 4 1 0.000950730 -0.001096950 -0.000683546 5 6 0.006165591 0.003435158 -0.001019628 6 6 -0.004934821 0.004583728 -0.005146836 7 1 0.003001876 -0.000747901 -0.000578817 8 1 0.000340436 -0.000652448 0.000342918 9 6 -0.001255971 0.002064561 -0.000568545 10 8 -0.000305730 -0.000630005 -0.000993844 11 8 0.000267213 -0.000346439 -0.001290450 12 6 -0.000470800 0.000190572 0.001636593 13 1 -0.001032348 -0.000638555 -0.000113795 14 1 0.000378188 0.000410799 0.000076883 15 1 0.000362209 0.000087091 -0.000080910 16 6 0.000902954 -0.000372743 0.001245755 17 8 -0.000596158 -0.001094014 0.000055647 18 8 0.001384813 -0.000259704 0.000400203 19 6 0.000298041 -0.000065912 -0.000012203 20 1 -0.000017222 0.000002306 -0.000045230 21 1 -0.000068913 0.000006099 0.000033204 22 1 -0.000136686 0.000383976 -0.000201478 ------------------------------------------------------------------- Cartesian Forces: Max 0.006165591 RMS 0.001795700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020696491 RMS 0.004088930 Search for a saddle point. Step number 31 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12079 -0.00007 0.00086 0.00176 0.00624 Eigenvalues --- 0.01582 0.01819 0.02756 0.02883 0.03775 Eigenvalues --- 0.04761 0.04935 0.05540 0.06014 0.06028 Eigenvalues --- 0.06052 0.06072 0.06445 0.07652 0.09108 Eigenvalues --- 0.09288 0.11079 0.11291 0.11397 0.11438 Eigenvalues --- 0.13274 0.13705 0.14064 0.14250 0.14397 Eigenvalues --- 0.14658 0.14949 0.15014 0.17620 0.18239 Eigenvalues --- 0.21525 0.21932 0.24358 0.25874 0.25890 Eigenvalues --- 0.25909 0.26230 0.26267 0.26613 0.27117 Eigenvalues --- 0.27692 0.27718 0.30836 0.34968 0.36223 Eigenvalues --- 0.36457 0.39252 0.40414 0.44821 0.50602 Eigenvalues --- 0.51250 0.70497 0.90896 0.91047 0.97582 Eigenvectors required to have negative eigenvalues: D6 D11 A3 D8 A5 1 -0.33753 -0.31311 0.30831 -0.30593 0.29463 D9 D5 D12 D7 D10 1 -0.28559 -0.23533 -0.21720 -0.20372 -0.18968 RFO step: Lambda0=3.268131730D-03 Lambda=-3.45386918D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18674984 RMS(Int)= 0.00905022 Iteration 2 RMS(Cart)= 0.01496829 RMS(Int)= 0.00029796 Iteration 3 RMS(Cart)= 0.00013464 RMS(Int)= 0.00029038 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00029038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03249 0.00020 0.00000 -0.00045 -0.00045 2.03204 R2 2.64018 0.00832 0.00000 -0.02064 -0.02064 2.61954 R3 2.67893 -0.00165 0.00000 0.01553 0.01553 2.69446 R4 2.03600 0.00027 0.00000 -0.00072 -0.00072 2.03529 R5 2.67841 -0.00218 0.00000 0.01377 0.01377 2.69218 R6 2.07073 0.00009 0.00000 -0.00044 -0.00044 2.07029 R7 2.79729 0.00105 0.00000 0.00528 0.00528 2.80257 R8 2.07184 -0.00003 0.00000 -0.00103 -0.00103 2.07082 R9 2.80008 0.00095 0.00000 0.00584 0.00584 2.80592 R10 2.28388 0.00119 0.00000 0.00059 0.00059 2.28447 R11 2.60601 0.00053 0.00000 -0.00161 -0.00161 2.60440 R12 2.74475 0.00031 0.00000 0.00068 0.00068 2.74542 R13 2.07037 0.00039 0.00000 -0.00071 -0.00071 2.06966 R14 2.06721 -0.00018 0.00000 0.00070 0.00070 2.06791 R15 2.06830 0.00008 0.00000 0.00083 0.00083 2.06913 R16 2.28946 0.00089 0.00000 -0.00155 -0.00155 2.28791 R17 2.60065 0.00015 0.00000 0.00043 0.00043 2.60109 R18 2.74999 -0.00028 0.00000 -0.00105 -0.00105 2.74895 R19 2.06891 0.00003 0.00000 -0.00041 -0.00041 2.06850 R20 2.06913 0.00000 0.00000 0.00046 0.00046 2.06959 R21 2.07163 0.00012 0.00000 0.00023 0.00023 2.07186 A1 2.26250 -0.01108 0.00000 0.00635 0.00621 2.26871 A2 2.19356 -0.00941 0.00000 0.00854 0.00840 2.20197 A3 1.82271 0.02070 0.00000 -0.01758 -0.01772 1.80499 A4 2.26478 -0.00983 0.00000 0.00627 0.00625 2.27103 A5 1.81351 0.01869 0.00000 -0.01828 -0.01831 1.79520 A6 2.19996 -0.00839 0.00000 0.01071 0.01068 2.21064 A7 2.09734 -0.00024 0.00000 -0.00059 -0.00205 2.09530 A8 2.19048 0.00076 0.00000 -0.01831 -0.01969 2.17079 A9 1.96615 -0.00098 0.00000 -0.00284 -0.00426 1.96189 A10 2.13551 0.00100 0.00000 -0.00336 -0.00386 2.13165 A11 2.10906 -0.00121 0.00000 -0.01372 -0.01421 2.09485 A12 1.99247 -0.00018 0.00000 0.00083 0.00031 1.99278 A13 2.27237 0.00044 0.00000 -0.00293 -0.00296 2.26941 A14 1.88591 -0.00043 0.00000 -0.00112 -0.00115 1.88476 A15 2.12476 -0.00001 0.00000 0.00428 0.00425 2.12901 A16 2.03433 0.00128 0.00000 0.00355 0.00355 2.03788 A17 1.77530 0.00213 0.00000 0.01299 0.01299 1.78830 A18 1.91797 -0.00113 0.00000 -0.00340 -0.00341 1.91456 A19 1.91828 -0.00067 0.00000 -0.00890 -0.00890 1.90938 A20 1.96105 -0.00037 0.00000 -0.00301 -0.00301 1.95804 A21 1.95103 -0.00011 0.00000 0.00161 0.00163 1.95265 A22 1.93409 0.00021 0.00000 0.00105 0.00103 1.93511 A23 2.20674 0.00171 0.00000 0.01946 0.01946 2.22621 A24 1.94111 -0.00164 0.00000 -0.02058 -0.02058 1.92052 A25 2.13333 -0.00012 0.00000 0.00127 0.00127 2.13460 A26 2.03160 0.00074 0.00000 0.00377 0.00377 2.03537 A27 1.78941 0.00006 0.00000 0.00354 0.00354 1.79296 A28 1.93171 0.00017 0.00000 0.00285 0.00284 1.93456 A29 1.88459 -0.00063 0.00000 -0.00633 -0.00633 1.87826 A30 1.95715 0.00011 0.00000 -0.00008 -0.00009 1.95706 A31 1.95042 -0.00001 0.00000 0.00151 0.00152 1.95193 A32 1.94357 0.00025 0.00000 -0.00133 -0.00133 1.94224 D1 0.55928 -0.00014 0.00000 0.04895 0.04893 0.60821 D2 -2.68570 0.00463 0.00000 0.03575 0.03575 -2.64995 D3 -2.68025 0.00207 0.00000 0.01935 0.01935 -2.66090 D4 0.35795 0.00684 0.00000 0.00614 0.00616 0.36412 D5 0.68443 0.00026 0.00000 -0.02321 -0.02315 0.66129 D6 -2.18035 0.00258 0.00000 0.07811 0.07804 -2.10231 D7 -2.36431 -0.00161 0.00000 0.00493 0.00499 -2.35932 D8 1.05409 0.00070 0.00000 0.10625 0.10619 1.16027 D9 0.99571 -0.00334 0.00000 0.06427 0.06421 1.05992 D10 -2.48641 -0.00478 0.00000 0.00624 0.00632 -2.48009 D11 -2.24416 0.00099 0.00000 0.05146 0.05139 -2.19277 D12 0.55691 -0.00045 0.00000 -0.00656 -0.00650 0.55040 D13 -2.92059 -0.00023 0.00000 0.09359 0.09375 -2.82684 D14 0.28822 0.00052 0.00000 0.09122 0.09137 0.37959 D15 0.47990 0.00186 0.00000 0.18782 0.18766 0.66757 D16 -2.59447 0.00261 0.00000 0.18545 0.18529 -2.40918 D17 0.32349 0.00044 0.00000 0.01707 0.01706 0.34055 D18 -2.83641 0.00057 0.00000 0.03185 0.03182 -2.80459 D19 -3.13247 -0.00065 0.00000 -0.03699 -0.03696 3.11375 D20 -0.00919 -0.00052 0.00000 -0.02221 -0.02221 -0.03139 D21 -3.09194 0.00000 0.00000 0.00973 0.00971 -3.08223 D22 0.03320 0.00012 0.00000 0.02293 0.02295 0.05615 D23 3.08689 0.00023 0.00000 0.05631 0.05630 -3.14000 D24 -1.11546 0.00044 0.00000 0.05824 0.05822 -1.05724 D25 1.01744 -0.00048 0.00000 0.05150 0.05153 1.06897 D26 -3.05933 0.00026 0.00000 0.01813 0.01812 -3.04121 D27 0.14619 0.00089 0.00000 0.01501 0.01501 0.16120 D28 -2.84296 0.00002 0.00000 0.04203 0.04202 -2.80094 D29 -0.75267 0.00026 0.00000 0.04527 0.04527 -0.70740 D30 1.37879 0.00027 0.00000 0.04128 0.04128 1.42007 Item Value Threshold Converged? Maximum Force 0.020696 0.000450 NO RMS Force 0.004089 0.000300 NO Maximum Displacement 0.862049 0.001800 NO RMS Displacement 0.195065 0.001200 NO Predicted change in Energy=-2.430549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.054520 0.209909 -0.075711 2 1 0 -1.243144 0.900230 -0.222032 3 6 0 -3.262989 0.100636 -0.745946 4 1 0 -3.499364 0.270620 -1.782874 5 6 0 -2.188895 -0.714408 1.001609 6 6 0 -4.124708 -0.455603 0.242809 7 1 0 -1.878955 -0.427562 2.012492 8 1 0 -4.336369 0.058256 1.187261 9 6 0 -5.143918 -1.464336 -0.142392 10 8 0 -5.209634 -2.167820 -1.123313 11 8 0 -6.096311 -1.508596 0.852794 12 6 0 -7.151986 -2.495638 0.704564 13 1 0 -7.760445 -2.327124 1.599481 14 1 0 -7.710066 -2.303224 -0.216844 15 1 0 -6.712997 -3.498648 0.692562 16 6 0 -2.286236 -2.184975 0.836050 17 8 0 -2.693695 -2.992755 1.640589 18 8 0 -1.757012 -2.558919 -0.378307 19 6 0 -1.895430 -3.959519 -0.746079 20 1 0 -1.126055 -4.084242 -1.514625 21 1 0 -1.723283 -4.608436 0.119191 22 1 0 -2.904210 -4.097680 -1.152677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075307 0.000000 3 C 1.386200 2.234639 0.000000 4 H 2.237334 2.814812 1.077026 0.000000 5 C 1.425846 2.235799 2.207243 3.231246 0.000000 6 C 2.197734 3.218349 1.424640 2.240948 2.095263 7 H 2.190384 2.675890 3.131058 4.185449 1.095549 8 H 2.612457 3.501866 2.211613 3.093118 2.289787 9 C 3.514530 4.562187 2.520181 2.899278 3.256270 10 O 4.087274 5.094927 3.012927 3.050579 3.968950 11 O 4.489037 5.523669 3.629506 4.105665 3.990086 12 C 5.823484 6.877857 4.895806 5.213557 5.281410 13 H 6.465321 7.497262 5.623358 6.028715 5.830992 14 H 6.190392 7.216871 5.082813 5.177561 5.873014 15 H 6.003752 7.078552 5.189095 5.537382 5.321184 16 C 2.573027 3.424335 2.946316 3.789510 1.483055 17 O 3.689347 4.552888 3.948254 4.797792 2.419500 18 O 2.801157 3.500599 3.078369 3.607616 2.343696 19 C 4.225971 4.931254 4.284283 4.641296 3.697470 20 H 4.623014 5.150677 4.761361 4.966828 4.337839 21 H 4.833648 5.540070 5.029366 5.529693 4.019815 22 H 4.520747 5.348304 4.233204 4.453471 4.074206 6 7 8 9 10 6 C 0.000000 7 H 2.859365 0.000000 8 H 1.095829 2.637405 0.000000 9 C 1.484827 4.047024 2.176787 0.000000 10 O 2.444391 4.894404 3.325171 1.208891 0.000000 11 O 2.316915 4.505510 2.379977 1.378190 2.264018 12 C 3.679589 5.813129 3.831850 2.411069 2.687253 13 H 4.308333 6.194419 4.193359 3.259560 3.734383 14 H 4.059529 6.518427 4.350854 2.700813 2.663115 15 H 4.020155 5.877222 4.306351 2.701404 2.707139 16 C 2.592806 2.153693 3.059164 3.105320 3.519326 17 O 3.230901 2.717043 3.494646 3.393917 3.827482 18 O 3.227338 3.205225 3.994208 3.567198 3.553673 19 C 4.269076 4.481596 5.083159 4.140417 3.786349 20 H 5.024691 5.136022 5.896321 4.989004 4.527849 21 H 4.798765 4.592225 5.454082 4.653444 4.433403 22 H 4.086774 4.953707 4.979779 3.601593 3.006692 11 12 13 14 15 11 O 0.000000 12 C 1.452816 0.000000 13 H 1.999217 1.095215 0.000000 14 H 2.092789 1.094288 1.817180 0.000000 15 H 2.089566 1.094937 1.814420 1.802832 0.000000 16 C 3.869682 4.877430 5.529014 5.526346 4.619798 17 O 3.794884 4.582535 5.110451 5.393467 4.160465 18 O 4.631232 5.502941 6.325075 5.960730 5.156708 19 C 5.119651 5.646122 6.524167 6.069052 5.048865 20 H 6.078000 6.615158 7.536594 6.943015 6.035604 21 H 5.410228 5.854690 6.621402 6.424056 5.143698 22 H 4.573268 4.905047 5.855959 5.214605 4.274412 16 17 18 19 20 16 C 0.000000 17 O 1.210708 0.000000 18 O 1.376436 2.267493 0.000000 19 C 2.409330 2.695930 1.454681 0.000000 20 H 3.237115 3.688389 2.003980 1.094604 0.000000 21 H 2.589202 2.422143 2.109304 1.095180 1.816815 22 H 2.827609 3.011231 2.069662 1.096380 1.814669 21 22 21 H 0.000000 22 H 1.809174 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638499 2.006196 -0.134969 2 1 0 2.448318 2.707298 -0.229499 3 6 0 0.472936 1.886368 -0.875681 4 1 0 0.295727 2.059967 -1.923749 5 6 0 1.452746 1.073547 0.927433 6 6 0 -0.438281 1.313422 0.057601 7 1 0 1.699168 1.357798 1.956367 8 1 0 -0.711474 1.818703 0.990821 9 6 0 -1.420347 0.294741 -0.392450 10 8 0 -1.419504 -0.403311 -1.379435 11 8 0 -2.428893 0.232576 0.544768 12 6 0 -3.461544 -0.766353 0.329250 13 1 0 -4.123565 -0.610927 1.187775 14 1 0 -3.966941 -0.574988 -0.622286 15 1 0 -3.010023 -1.763824 0.337497 16 6 0 1.383800 -0.397030 0.748263 17 8 0 0.940003 -1.214778 1.522954 18 8 0 1.988069 -0.756827 -0.434944 19 6 0 1.889112 -2.156675 -0.818000 20 1 0 2.703790 -2.267141 -1.540672 21 1 0 2.018312 -2.808867 0.052271 22 1 0 0.907762 -2.304604 -1.283957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2823078 0.7306215 0.6079748 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 428.4293301943 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998060 0.002271 0.024111 -0.057359 Ang= 7.14 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) = -0.150634973898 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476703 0.002021360 -0.002236085 2 1 0.000407318 -0.000633131 -0.000512892 3 6 0.002305951 0.001284786 -0.001466877 4 1 -0.000300440 0.000656300 0.000201687 5 6 -0.004554660 -0.001079950 0.001001457 6 6 0.002694459 -0.002188055 0.003042427 7 1 -0.000021707 0.000034422 0.000052320 8 1 -0.000851633 0.000760727 -0.000126469 9 6 -0.000263150 -0.000418672 0.000063277 10 8 0.000255741 0.000181995 0.000232805 11 8 0.000262089 -0.000163699 -0.000074563 12 6 -0.000143052 0.000120450 -0.000027054 13 1 -0.000066085 -0.000030644 -0.000024024 14 1 0.000060220 0.000009829 0.000023100 15 1 0.000023496 -0.000023133 0.000035407 16 6 0.001455256 -0.000774108 -0.000345744 17 8 -0.000270838 0.000160008 -0.000109308 18 8 -0.000489948 0.000207080 0.000272382 19 6 -0.000086996 0.000059268 -0.000116509 20 1 0.000044459 -0.000062495 0.000045292 21 1 -0.000024807 0.000003449 -0.000001865 22 1 0.000041030 -0.000125787 0.000071235 ------------------------------------------------------------------- Cartesian Forces: Max 0.004554660 RMS 0.001024532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006184927 RMS 0.001336426 Search for a saddle point. Step number 32 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14363 -0.00006 0.00090 0.00182 0.01257 Eigenvalues --- 0.01580 0.01942 0.02754 0.02883 0.03771 Eigenvalues --- 0.04768 0.04934 0.05536 0.06015 0.06028 Eigenvalues --- 0.06052 0.06072 0.06549 0.07762 0.09131 Eigenvalues --- 0.09314 0.11061 0.11276 0.11396 0.11439 Eigenvalues --- 0.13302 0.13709 0.14063 0.14248 0.14397 Eigenvalues --- 0.14656 0.14950 0.15015 0.17620 0.18239 Eigenvalues --- 0.21525 0.21932 0.24358 0.25884 0.25909 Eigenvalues --- 0.25939 0.26231 0.26268 0.26613 0.27120 Eigenvalues --- 0.27692 0.27718 0.30835 0.35373 0.36223 Eigenvalues --- 0.36470 0.39273 0.40431 0.44993 0.50603 Eigenvalues --- 0.51252 0.70496 0.90899 0.91048 0.97704 Eigenvectors required to have negative eigenvalues: D6 A3 D8 D11 A5 1 -0.33091 0.31212 -0.30878 -0.30200 0.29939 D9 D5 D12 R2 R3 1 -0.28379 -0.20500 -0.19694 0.19194 -0.18503 RFO step: Lambda0=4.626910605D-04 Lambda=-3.38476285D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08979343 RMS(Int)= 0.02844028 Iteration 2 RMS(Cart)= 0.05488434 RMS(Int)= 0.00368228 Iteration 3 RMS(Cart)= 0.00383792 RMS(Int)= 0.00002716 Iteration 4 RMS(Cart)= 0.00001267 RMS(Int)= 0.00002578 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03204 -0.00003 0.00000 0.00065 0.00065 2.03269 R2 2.61954 -0.00439 0.00000 -0.00138 -0.00138 2.61816 R3 2.69446 0.00205 0.00000 -0.00038 -0.00038 2.69408 R4 2.03529 -0.00002 0.00000 0.00066 0.00066 2.03594 R5 2.69218 0.00167 0.00000 -0.00106 -0.00106 2.69112 R6 2.07029 0.00005 0.00000 0.00054 0.00054 2.07083 R7 2.80257 0.00050 0.00000 0.00176 0.00176 2.80432 R8 2.07082 0.00041 0.00000 0.00030 0.00030 2.07112 R9 2.80592 0.00007 0.00000 0.00130 0.00130 2.80721 R10 2.28447 -0.00031 0.00000 -0.00026 -0.00026 2.28421 R11 2.60440 -0.00014 0.00000 0.00008 0.00008 2.60448 R12 2.74542 0.00004 0.00000 0.00004 0.00004 2.74547 R13 2.06966 0.00001 0.00000 0.00050 0.00050 2.07016 R14 2.06791 -0.00005 0.00000 -0.00241 -0.00241 2.06549 R15 2.06913 0.00003 0.00000 0.00009 0.00009 2.06922 R16 2.28791 -0.00009 0.00000 -0.00061 -0.00061 2.28730 R17 2.60109 -0.00046 0.00000 0.00004 0.00004 2.60113 R18 2.74895 0.00012 0.00000 -0.00022 -0.00022 2.74873 R19 2.06850 0.00001 0.00000 0.00006 0.00006 2.06856 R20 2.06959 -0.00001 0.00000 0.00017 0.00017 2.06976 R21 2.07186 -0.00005 0.00000 -0.00069 -0.00069 2.07117 A1 2.26871 0.00314 0.00000 -0.00195 -0.00196 2.26675 A2 2.20197 0.00298 0.00000 -0.00118 -0.00118 2.20078 A3 1.80499 -0.00618 0.00000 0.00246 0.00245 1.80744 A4 2.27103 0.00312 0.00000 -0.00099 -0.00099 2.27003 A5 1.79520 -0.00612 0.00000 0.00110 0.00110 1.79629 A6 2.21064 0.00288 0.00000 -0.00049 -0.00049 2.21015 A7 2.09530 0.00000 0.00000 -0.00248 -0.00256 2.09274 A8 2.17079 -0.00004 0.00000 -0.00098 -0.00106 2.16973 A9 1.96189 -0.00003 0.00000 -0.00378 -0.00387 1.95802 A10 2.13165 -0.00014 0.00000 0.00158 0.00157 2.13322 A11 2.09485 0.00005 0.00000 -0.00474 -0.00476 2.09009 A12 1.99278 0.00000 0.00000 -0.00007 -0.00009 1.99270 A13 2.26941 -0.00034 0.00000 -0.00202 -0.00202 2.26739 A14 1.88476 0.00020 0.00000 0.00257 0.00257 1.88733 A15 2.12901 0.00014 0.00000 -0.00054 -0.00055 2.12846 A16 2.03788 0.00003 0.00000 -0.00686 -0.00686 2.03103 A17 1.78830 0.00013 0.00000 -0.00945 -0.00949 1.77880 A18 1.91456 -0.00008 0.00000 -0.01600 -0.01601 1.89855 A19 1.90938 -0.00003 0.00000 0.02394 0.02396 1.93334 A20 1.95804 -0.00002 0.00000 0.00326 0.00317 1.96121 A21 1.95265 -0.00002 0.00000 -0.00013 -0.00013 1.95252 A22 1.93511 0.00002 0.00000 -0.00173 -0.00169 1.93343 A23 2.22621 -0.00030 0.00000 0.00561 0.00561 2.23181 A24 1.92052 0.00038 0.00000 -0.00520 -0.00520 1.91532 A25 2.13460 -0.00006 0.00000 -0.00037 -0.00037 2.13424 A26 2.03537 -0.00021 0.00000 0.00032 0.00032 2.03569 A27 1.79296 0.00007 0.00000 0.00016 0.00016 1.79311 A28 1.93456 -0.00008 0.00000 -0.00017 -0.00017 1.93438 A29 1.87826 0.00020 0.00000 0.00152 0.00152 1.87978 A30 1.95706 -0.00006 0.00000 -0.00018 -0.00018 1.95688 A31 1.95193 0.00002 0.00000 0.00032 0.00032 1.95225 A32 1.94224 -0.00011 0.00000 -0.00143 -0.00143 1.94081 D1 0.60821 0.00005 0.00000 0.01097 0.01097 0.61918 D2 -2.64995 -0.00108 0.00000 0.00752 0.00752 -2.64244 D3 -2.66090 -0.00047 0.00000 0.00528 0.00528 -2.65562 D4 0.36412 -0.00160 0.00000 0.00182 0.00182 0.36594 D5 0.66129 -0.00012 0.00000 -0.02553 -0.02552 0.63576 D6 -2.10231 0.00015 0.00000 -0.00082 -0.00083 -2.10314 D7 -2.35932 0.00031 0.00000 -0.02003 -0.02003 -2.37935 D8 1.16027 0.00059 0.00000 0.00467 0.00467 1.16494 D9 1.05992 0.00137 0.00000 -0.00090 -0.00089 1.05903 D10 -2.48009 0.00112 0.00000 -0.01059 -0.01059 -2.49068 D11 -2.19277 0.00034 0.00000 -0.00424 -0.00424 -2.19701 D12 0.55040 0.00009 0.00000 -0.01393 -0.01393 0.53647 D13 -2.82684 0.00002 0.00000 0.03917 0.03918 -2.78766 D14 0.37959 -0.00040 0.00000 0.03861 0.03862 0.41821 D15 0.66757 0.00027 0.00000 0.06203 0.06202 0.72959 D16 -2.40918 -0.00015 0.00000 0.06147 0.06146 -2.34772 D17 0.34055 0.00018 0.00000 -0.01933 -0.01934 0.32122 D18 -2.80459 0.00017 0.00000 -0.01666 -0.01666 -2.82125 D19 3.11375 -0.00009 0.00000 -0.02782 -0.02782 3.08593 D20 -0.03139 -0.00009 0.00000 -0.02515 -0.02514 -0.05654 D21 -3.08223 -0.00012 0.00000 -0.00184 -0.00185 -3.08408 D22 0.05615 -0.00013 0.00000 0.00057 0.00057 0.05672 D23 -3.14000 0.00006 0.00000 -0.32861 -0.32870 2.81449 D24 -1.05724 0.00007 0.00000 -0.33718 -0.33706 -1.39429 D25 1.06897 0.00003 0.00000 -0.33419 -0.33422 0.73475 D26 -3.04121 0.00009 0.00000 -0.01146 -0.01146 -3.05266 D27 0.16120 -0.00029 0.00000 -0.01226 -0.01226 0.14894 D28 -2.80094 0.00009 0.00000 0.00009 0.00009 -2.80085 D29 -0.70740 0.00001 0.00000 -0.00012 -0.00012 -0.70752 D30 1.42007 -0.00005 0.00000 -0.00100 -0.00100 1.41908 Item Value Threshold Converged? Maximum Force 0.006185 0.000450 NO RMS Force 0.001336 0.000300 NO Maximum Displacement 0.689675 0.001800 NO RMS Displacement 0.138313 0.001200 NO Predicted change in Energy= 4.313749D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.064208 0.197080 -0.096477 2 1 0 -1.252305 0.885874 -0.249468 3 6 0 -3.273842 0.087710 -0.763078 4 1 0 -3.509493 0.245079 -1.802521 5 6 0 -2.198097 -0.715210 0.990845 6 6 0 -4.138032 -0.451988 0.231861 7 1 0 -1.865158 -0.423179 1.993206 8 1 0 -4.346141 0.071892 1.171772 9 6 0 -5.171201 -1.448405 -0.150846 10 8 0 -5.254487 -2.138433 -1.139788 11 8 0 -6.113294 -1.497083 0.853948 12 6 0 -7.175262 -2.475858 0.695938 13 1 0 -7.556949 -2.562704 1.719096 14 1 0 -7.922515 -2.075950 0.005751 15 1 0 -6.775616 -3.426437 0.327601 16 6 0 -2.295832 -2.188252 0.839826 17 8 0 -2.736030 -2.989022 1.633569 18 8 0 -1.721275 -2.572695 -0.350438 19 6 0 -1.835483 -3.978601 -0.705606 20 1 0 -1.038474 -4.106267 -1.445001 21 1 0 -1.688647 -4.615538 0.173237 22 1 0 -2.827881 -4.131849 -1.144824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075653 0.000000 3 C 1.385473 2.233266 0.000000 4 H 2.236457 2.813803 1.077375 0.000000 5 C 1.425647 2.235257 2.208655 3.231843 0.000000 6 C 2.197690 3.216982 1.424079 2.240462 2.099688 7 H 2.188862 2.668107 3.137276 4.190220 1.095837 8 H 2.613684 3.500615 2.212175 3.094574 2.294854 9 C 3.516246 4.562492 2.516833 2.890881 3.268085 10 O 4.089132 5.094759 3.003427 3.027433 3.988318 11 O 4.490946 5.524964 3.631643 4.107522 3.994851 12 C 5.821975 6.875788 4.890980 5.204196 5.287629 13 H 6.409596 7.450938 5.615237 6.055356 5.714970 14 H 6.284655 7.302688 5.184852 5.303941 5.965818 15 H 5.958782 7.031074 5.079491 5.355839 5.361373 16 C 2.572959 3.424289 2.950560 3.791578 1.483984 17 O 3.687228 4.556543 3.936933 4.781670 2.423362 18 O 2.802455 3.491679 3.107811 3.639522 2.340224 19 C 4.226070 4.920496 4.313591 4.673864 3.695829 20 H 4.624872 5.137752 4.801180 5.016769 4.333283 21 H 4.834779 5.534854 5.050750 5.553800 4.017534 22 H 4.519055 5.334946 4.260198 4.478243 4.078128 6 7 8 9 10 6 C 0.000000 7 H 2.875609 0.000000 8 H 1.095989 2.659911 0.000000 9 C 1.485513 4.071605 2.177463 0.000000 10 O 2.443765 4.923952 3.324746 1.208752 0.000000 11 O 2.319672 4.527454 2.384434 1.378231 2.263595 12 C 3.679155 5.838973 3.836845 2.406026 2.678268 13 H 4.284389 6.086805 4.189267 3.229573 3.695207 14 H 4.124402 6.585834 4.331661 2.826316 2.904228 15 H 3.976601 5.992195 4.342036 2.591461 2.475079 16 C 2.603446 2.152034 3.069561 3.129944 3.560195 17 O 3.219773 2.733370 3.489256 3.389351 3.841567 18 O 3.267596 3.183361 4.025032 3.633986 3.646265 19 C 4.314809 4.463798 5.121957 4.223349 3.906959 20 H 5.076700 5.105861 5.936764 5.081191 4.662649 21 H 4.830949 4.573764 5.480086 4.718469 4.536001 22 H 4.141634 4.952606 5.034200 3.698650 3.140406 11 12 13 14 15 11 O 0.000000 12 C 1.452840 0.000000 13 H 1.992026 1.095481 0.000000 14 H 2.080338 1.093011 1.818274 0.000000 15 H 2.106684 1.094984 1.814601 1.800772 0.000000 16 C 3.879553 4.890016 5.347213 5.689276 4.675889 17 O 3.773540 4.566100 4.840489 5.512089 4.267920 18 O 4.679457 5.554301 6.191782 6.231293 5.170587 19 C 5.185539 5.721521 6.373314 6.417015 5.077137 20 H 6.151976 6.700897 7.408416 7.322356 6.043102 21 H 5.455789 5.912224 6.406308 6.733400 5.226379 22 H 4.661654 5.003042 5.747029 5.613006 4.272031 16 17 18 19 20 16 C 0.000000 17 O 1.210387 0.000000 18 O 1.376459 2.267011 0.000000 19 C 2.409488 2.694808 1.454565 0.000000 20 H 3.237309 3.688838 2.004028 1.094636 0.000000 21 H 2.589350 2.423868 2.109149 1.095269 1.816804 22 H 2.828335 3.005654 2.070408 1.096016 1.814591 21 22 21 H 0.000000 22 H 1.808064 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.598352 2.025719 -0.121182 2 1 0 2.395032 2.742805 -0.211289 3 6 0 0.431627 1.897046 -0.857207 4 1 0 0.249014 2.074502 -1.904058 5 6 0 1.433681 1.081399 0.934096 6 6 0 -0.468650 1.305128 0.073995 7 1 0 1.701061 1.356930 1.960473 8 1 0 -0.745167 1.797427 1.013341 9 6 0 -1.446621 0.288037 -0.390599 10 8 0 -1.452869 -0.377888 -1.399354 11 8 0 -2.440896 0.184097 0.558154 12 6 0 -3.460621 -0.822174 0.316649 13 1 0 -3.895435 -0.947604 1.314287 14 1 0 -4.180898 -0.427228 -0.404386 15 1 0 -3.010974 -1.750045 -0.051946 16 6 0 1.391639 -0.389445 0.741587 17 8 0 0.933986 -1.223955 1.489371 18 8 0 2.043265 -0.724615 -0.423610 19 6 0 1.993947 -2.123498 -0.819155 20 1 0 2.834373 -2.207194 -1.515507 21 1 0 2.112168 -2.778609 0.050596 22 1 0 1.032819 -2.295371 -1.317096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2873691 0.7208389 0.6006585 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6822592713 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.007283 0.000321 -0.008799 Ang= -1.31 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) = -0.150425665782 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000592169 0.001863616 -0.000576801 2 1 0.000416991 -0.000695303 -0.000479622 3 6 0.000790455 0.000510639 -0.001623271 4 1 -0.000324074 0.000636991 0.000240386 5 6 -0.002230757 -0.001226803 0.000393318 6 6 0.001518444 -0.001577859 0.001817978 7 1 -0.000833090 0.000184938 0.000170450 8 1 -0.000314698 0.000274228 -0.000087695 9 6 0.000452248 0.001055661 0.000731510 10 8 0.000579586 -0.000335742 -0.000232976 11 8 0.001010273 -0.000904072 -0.001726181 12 6 -0.000824408 0.000461529 0.001904601 13 1 -0.001113047 -0.000754799 -0.000026091 14 1 0.000033472 0.000419597 -0.000076812 15 1 0.000437171 -0.000167845 -0.000022131 16 6 0.000327968 -0.000018241 -0.000394108 17 8 -0.000005789 0.000322030 0.000020210 18 8 -0.000566901 0.000096159 -0.000035387 19 6 -0.000019200 0.000019154 -0.000099674 20 1 0.000035878 -0.000062691 0.000041780 21 1 -0.000003771 0.000012905 0.000000650 22 1 0.000041078 -0.000114093 0.000059865 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230757 RMS 0.000773137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006193120 RMS 0.001300016 Search for a saddle point. Step number 33 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14199 0.00020 0.00089 0.00186 0.01258 Eigenvalues --- 0.01580 0.01941 0.02754 0.02882 0.03772 Eigenvalues --- 0.04769 0.04936 0.05537 0.06014 0.06028 Eigenvalues --- 0.06051 0.06072 0.06545 0.07762 0.09133 Eigenvalues --- 0.09316 0.11051 0.11269 0.11394 0.11437 Eigenvalues --- 0.13300 0.13709 0.14062 0.14253 0.14399 Eigenvalues --- 0.14655 0.14948 0.15015 0.17621 0.18239 Eigenvalues --- 0.21535 0.21932 0.24358 0.25884 0.25908 Eigenvalues --- 0.25938 0.26231 0.26268 0.26613 0.27120 Eigenvalues --- 0.27692 0.27718 0.30835 0.35363 0.36223 Eigenvalues --- 0.36469 0.39275 0.40431 0.45004 0.50608 Eigenvalues --- 0.51252 0.70496 0.90900 0.91048 0.97720 Eigenvectors required to have negative eigenvalues: D6 D8 A3 D11 A5 1 0.33326 0.31196 -0.31177 0.30345 -0.29917 D9 D5 D12 R2 R3 1 0.28540 0.20293 0.19624 -0.19225 0.18511 RFO step: Lambda0=2.977627855D-04 Lambda=-4.27680822D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08158947 RMS(Int)= 0.00482387 Iteration 2 RMS(Cart)= 0.00528553 RMS(Int)= 0.00003462 Iteration 3 RMS(Cart)= 0.00002305 RMS(Int)= 0.00003108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03269 -0.00006 0.00000 0.00004 0.00004 2.03273 R2 2.61816 -0.00236 0.00000 0.00589 0.00589 2.62405 R3 2.69408 0.00093 0.00000 -0.00409 -0.00409 2.68999 R4 2.03594 -0.00007 0.00000 0.00001 0.00001 2.03595 R5 2.69112 0.00109 0.00000 -0.00341 -0.00341 2.68771 R6 2.07083 -0.00005 0.00000 -0.00006 -0.00006 2.07078 R7 2.80432 -0.00020 0.00000 -0.00153 -0.00153 2.80279 R8 2.07112 0.00012 0.00000 0.00052 0.00052 2.07164 R9 2.80721 -0.00039 0.00000 -0.00150 -0.00150 2.80571 R10 2.28421 0.00034 0.00000 0.00028 0.00028 2.28449 R11 2.60448 0.00038 0.00000 -0.00068 -0.00068 2.60379 R12 2.74547 0.00091 0.00000 -0.00004 -0.00004 2.74543 R13 2.07016 0.00042 0.00000 -0.00031 -0.00031 2.06985 R14 2.06549 0.00018 0.00000 0.00159 0.00159 2.06708 R15 2.06922 0.00031 0.00000 0.00080 0.00080 2.07002 R16 2.28730 -0.00020 0.00000 0.00073 0.00073 2.28803 R17 2.60113 -0.00017 0.00000 -0.00097 -0.00097 2.60016 R18 2.74873 0.00014 0.00000 0.00062 0.00062 2.74935 R19 2.06856 0.00001 0.00000 -0.00006 -0.00006 2.06850 R20 2.06976 -0.00001 0.00000 -0.00018 -0.00018 2.06958 R21 2.07117 -0.00005 0.00000 0.00048 0.00048 2.07165 A1 2.26675 0.00323 0.00000 -0.00144 -0.00147 2.26529 A2 2.20078 0.00290 0.00000 -0.00205 -0.00208 2.19870 A3 1.80744 -0.00619 0.00000 0.00510 0.00508 1.81252 A4 2.27003 0.00296 0.00000 -0.00159 -0.00160 2.26843 A5 1.79629 -0.00570 0.00000 0.00509 0.00508 1.80137 A6 2.21015 0.00260 0.00000 -0.00263 -0.00264 2.20752 A7 2.09274 0.00007 0.00000 0.00163 0.00148 2.09422 A8 2.16973 -0.00010 0.00000 0.00628 0.00613 2.17587 A9 1.95802 0.00019 0.00000 0.00242 0.00227 1.96029 A10 2.13322 -0.00029 0.00000 0.00077 0.00073 2.13395 A11 2.09009 0.00047 0.00000 0.00513 0.00509 2.09518 A12 1.99270 -0.00007 0.00000 -0.00047 -0.00051 1.99219 A13 2.26739 -0.00049 0.00000 0.00062 0.00061 2.26799 A14 1.88733 -0.00002 0.00000 -0.00170 -0.00171 1.88562 A15 2.12846 0.00051 0.00000 0.00108 0.00107 2.12953 A16 2.03103 0.00282 0.00000 0.00909 0.00909 2.04011 A17 1.77880 0.00224 0.00000 0.01236 0.01236 1.79117 A18 1.89855 -0.00084 0.00000 0.00337 0.00335 1.90190 A19 1.93334 -0.00071 0.00000 -0.01286 -0.01286 1.92048 A20 1.96121 -0.00049 0.00000 -0.00366 -0.00368 1.95753 A21 1.95252 -0.00034 0.00000 -0.00064 -0.00062 1.95190 A22 1.93343 0.00023 0.00000 0.00179 0.00179 1.93521 A23 2.23181 -0.00057 0.00000 -0.00709 -0.00709 2.22472 A24 1.91532 0.00056 0.00000 0.00667 0.00667 1.92199 A25 2.13424 0.00003 0.00000 0.00048 0.00048 2.13472 A26 2.03569 -0.00012 0.00000 -0.00089 -0.00089 2.03480 A27 1.79311 0.00007 0.00000 -0.00027 -0.00027 1.79285 A28 1.93438 -0.00009 0.00000 -0.00073 -0.00073 1.93365 A29 1.87978 0.00019 0.00000 0.00013 0.00013 1.87991 A30 1.95688 -0.00007 0.00000 -0.00011 -0.00011 1.95677 A31 1.95225 0.00001 0.00000 0.00007 0.00007 1.95232 A32 1.94081 -0.00009 0.00000 0.00080 0.00080 1.94162 D1 0.61918 -0.00009 0.00000 -0.02040 -0.02041 0.59878 D2 -2.64244 -0.00128 0.00000 -0.01274 -0.01274 -2.65518 D3 -2.65562 -0.00053 0.00000 -0.00743 -0.00743 -2.66306 D4 0.36594 -0.00172 0.00000 0.00023 0.00023 0.36617 D5 0.63576 0.00013 0.00000 0.01368 0.01369 0.64945 D6 -2.10314 -0.00043 0.00000 -0.01863 -0.01864 -2.12178 D7 -2.37935 0.00047 0.00000 0.00134 0.00135 -2.37800 D8 1.16494 -0.00009 0.00000 -0.03098 -0.03098 1.13396 D9 1.05903 0.00103 0.00000 -0.01635 -0.01636 1.04267 D10 -2.49068 0.00133 0.00000 -0.00067 -0.00066 -2.49134 D11 -2.19701 -0.00004 0.00000 -0.00898 -0.00899 -2.20600 D12 0.53647 0.00026 0.00000 0.00670 0.00671 0.54318 D13 -2.78766 0.00013 0.00000 -0.03322 -0.03320 -2.82086 D14 0.41821 -0.00014 0.00000 -0.03435 -0.03434 0.38388 D15 0.72959 -0.00037 0.00000 -0.06312 -0.06313 0.66645 D16 -2.34772 -0.00064 0.00000 -0.06425 -0.06427 -2.41199 D17 0.32122 0.00007 0.00000 0.03399 0.03399 0.35520 D18 -2.82125 -0.00016 0.00000 0.02559 0.02559 -2.79566 D19 3.08593 0.00029 0.00000 0.04862 0.04862 3.13456 D20 -0.05654 0.00005 0.00000 0.04022 0.04022 -0.01631 D21 -3.08408 -0.00024 0.00000 -0.01266 -0.01266 -3.09674 D22 0.05672 -0.00045 0.00000 -0.02025 -0.02025 0.03647 D23 2.81449 0.00022 0.00000 0.14682 0.14678 2.96126 D24 -1.39429 0.00043 0.00000 0.15033 0.15035 -1.24395 D25 0.73475 -0.00030 0.00000 0.14657 0.14660 0.88135 D26 -3.05266 -0.00008 0.00000 0.00609 0.00610 -3.04657 D27 0.14894 -0.00031 0.00000 0.00538 0.00538 0.15432 D28 -2.80085 0.00008 0.00000 -0.00869 -0.00869 -2.80954 D29 -0.70752 -0.00001 0.00000 -0.00932 -0.00932 -0.71684 D30 1.41908 -0.00005 0.00000 -0.00869 -0.00869 1.41038 Item Value Threshold Converged? Maximum Force 0.006193 0.000450 NO RMS Force 0.001300 0.000300 NO Maximum Displacement 0.267944 0.001800 NO RMS Displacement 0.082834 0.001200 NO Predicted change in Energy=-8.257556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.054028 0.220873 -0.080125 2 1 0 -1.251359 0.919659 -0.236640 3 6 0 -3.264481 0.093561 -0.748536 4 1 0 -3.503195 0.260271 -1.785824 5 6 0 -2.163604 -0.698292 1.001274 6 6 0 -4.122454 -0.468213 0.236941 7 1 0 -1.834415 -0.405392 2.004588 8 1 0 -4.331999 0.036878 1.187080 9 6 0 -5.139259 -1.478110 -0.151142 10 8 0 -5.195558 -2.186849 -1.128876 11 8 0 -6.097000 -1.521374 0.838495 12 6 0 -7.162674 -2.495905 0.679405 13 1 0 -7.662369 -2.465450 1.653623 14 1 0 -7.821203 -2.173408 -0.132291 15 1 0 -6.739265 -3.484104 0.469391 16 6 0 -2.268569 -2.170016 0.850241 17 8 0 -2.663314 -2.968294 1.670543 18 8 0 -1.766416 -2.557553 -0.370779 19 6 0 -1.911590 -3.962886 -0.718176 20 1 0 -1.165853 -4.094091 -1.508627 21 1 0 -1.709737 -4.600549 0.149033 22 1 0 -2.931880 -4.110592 -1.090997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075674 0.000000 3 C 1.388589 2.235427 0.000000 4 H 2.238537 2.811677 1.077378 0.000000 5 C 1.423481 2.232126 2.213774 3.237478 0.000000 6 C 2.203124 3.223918 1.422277 2.237353 2.115238 7 H 2.187800 2.668111 3.142250 4.194659 1.095808 8 H 2.613201 3.506654 2.211203 3.094347 2.297158 9 C 3.522817 4.568628 2.518297 2.893244 3.284920 10 O 4.094657 5.099331 3.012306 3.046977 3.993255 11 O 4.497212 5.531256 3.626271 4.097454 4.021885 12 C 5.835755 6.888313 4.892878 5.202466 5.322190 13 H 6.455673 7.492203 5.626751 6.046328 5.812471 14 H 6.244647 7.262286 5.126658 5.225147 5.955616 15 H 5.998356 7.071684 5.133922 5.438611 5.383337 16 C 2.574482 3.429594 2.944776 3.792022 1.483172 17 O 3.688747 4.554902 3.948202 4.803697 2.418788 18 O 2.808354 3.517709 3.068437 3.599846 2.344598 19 C 4.234530 4.950457 4.276214 4.637687 3.698323 20 H 4.631240 5.173291 4.745357 4.949795 4.338958 21 H 4.839128 5.552616 5.025687 5.530618 4.019940 22 H 4.533660 5.371917 4.231170 4.462469 4.075737 6 7 8 9 10 6 C 0.000000 7 H 2.891996 0.000000 8 H 1.096263 2.664930 0.000000 9 C 1.484719 4.088995 2.176624 0.000000 10 O 2.443505 4.928434 3.324808 1.208902 0.000000 11 O 2.317293 4.557940 2.380102 1.377868 2.264067 12 C 3.681066 5.875091 3.832159 2.412452 2.689784 13 H 4.304294 6.191289 4.191738 3.255473 3.728951 14 H 4.089593 6.598012 4.335971 2.770671 2.808447 15 H 3.999667 5.991064 4.325196 2.639905 2.573006 16 C 2.590204 2.152883 3.039997 3.118069 3.533334 17 O 3.230280 2.714244 3.471211 3.416063 3.854824 18 O 3.207113 3.206055 3.967394 3.548169 3.531451 19 C 4.244161 4.480531 5.048415 4.112601 3.755986 20 H 4.993544 5.137718 5.861418 4.947128 4.474406 21 H 4.785930 4.588896 5.427664 4.647725 4.428312 22 H 4.055589 4.951321 4.934721 3.561714 2.970935 11 12 13 14 15 11 O 0.000000 12 C 1.452819 0.000000 13 H 2.001523 1.095319 0.000000 14 H 2.083374 1.093853 1.816592 0.000000 15 H 2.097868 1.095407 1.814437 1.802924 0.000000 16 C 3.883008 4.907917 5.461298 5.638893 4.675360 17 O 3.817864 4.631387 5.024310 5.521402 4.280445 18 O 4.614105 5.497843 6.234496 6.071646 5.127729 19 C 5.089387 5.628423 6.398375 6.202340 4.994597 20 H 6.036892 6.580543 7.406552 7.062366 5.945382 21 H 5.404142 5.869015 6.500482 6.581806 5.161902 22 H 4.521611 4.862216 5.711125 5.345771 4.162148 16 17 18 19 20 16 C 0.000000 17 O 1.210771 0.000000 18 O 1.375947 2.267185 0.000000 19 C 2.408682 2.694491 1.454896 0.000000 20 H 3.237639 3.690113 2.004076 1.094601 0.000000 21 H 2.590652 2.426636 2.108850 1.095175 1.816630 22 H 2.823866 3.000512 2.070978 1.096268 1.814812 21 22 21 H 0.000000 22 H 1.808692 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.652904 2.001973 -0.153666 2 1 0 2.460055 2.704081 -0.266029 3 6 0 0.475815 1.877445 -0.879706 4 1 0 0.285982 2.052537 -1.925675 5 6 0 1.494928 1.073208 0.913450 6 6 0 -0.426209 1.305026 0.059208 7 1 0 1.775413 1.358226 1.933689 8 1 0 -0.681949 1.801348 1.002635 9 6 0 -1.420580 0.296004 -0.385190 10 8 0 -1.428490 -0.404380 -1.370504 11 8 0 -2.423958 0.241790 0.557580 12 6 0 -3.478084 -0.733973 0.339898 13 1 0 -4.023414 -0.713198 1.289586 14 1 0 -4.098388 -0.406097 -0.499289 15 1 0 -3.042352 -1.719261 0.141745 16 6 0 1.401487 -0.397409 0.745063 17 8 0 0.970672 -1.203739 1.538913 18 8 0 1.961987 -0.773109 -0.454070 19 6 0 1.837484 -2.175737 -0.819930 20 1 0 2.620174 -2.298237 -1.575273 21 1 0 1.999911 -2.820382 0.050391 22 1 0 0.836414 -2.322744 -1.241892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2813215 0.7287908 0.6075292 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 428.3105236525 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.008721 -0.004718 0.012657 Ang= 1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150525182327 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156464 0.000074127 0.000659986 2 1 -0.000011266 -0.000002950 -0.000091427 3 6 -0.000258664 -0.000544659 0.000027640 4 1 0.000051727 0.000030131 -0.000005798 5 6 0.000608681 -0.000004619 -0.000131451 6 6 -0.000365898 0.000304466 -0.000442862 7 1 0.000116101 -0.000042466 -0.000067318 8 1 0.000128561 -0.000148263 0.000015155 9 6 -0.000057480 0.000095226 -0.000067255 10 8 0.000091889 -0.000036884 0.000040850 11 8 0.000020363 -0.000066306 0.000208303 12 6 0.000022555 0.000007862 -0.000189778 13 1 0.000064371 0.000079988 -0.000020518 14 1 -0.000013642 -0.000022370 -0.000001817 15 1 0.000000752 0.000013351 0.000041041 16 6 -0.000079142 0.000187432 0.000066942 17 8 -0.000067978 -0.000017416 0.000008243 18 8 -0.000067827 0.000083112 -0.000085941 19 6 -0.000013218 0.000021744 -0.000004304 20 1 0.000015722 -0.000001117 0.000026260 21 1 -0.000028238 -0.000003083 0.000007062 22 1 -0.000000906 -0.000007304 0.000006987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659986 RMS 0.000170118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725174 RMS 0.000178646 Search for a saddle point. Step number 34 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14512 0.00057 0.00080 0.00169 0.01251 Eigenvalues --- 0.01576 0.01943 0.02755 0.02883 0.03770 Eigenvalues --- 0.04769 0.04935 0.05536 0.06014 0.06028 Eigenvalues --- 0.06051 0.06072 0.06556 0.07760 0.09128 Eigenvalues --- 0.09311 0.11065 0.11280 0.11397 0.11438 Eigenvalues --- 0.13301 0.13711 0.14064 0.14257 0.14400 Eigenvalues --- 0.14657 0.14952 0.15015 0.17623 0.18240 Eigenvalues --- 0.21539 0.21932 0.24358 0.25884 0.25908 Eigenvalues --- 0.25941 0.26231 0.26269 0.26613 0.27120 Eigenvalues --- 0.27692 0.27718 0.30836 0.35374 0.36223 Eigenvalues --- 0.36470 0.39276 0.40430 0.45014 0.50609 Eigenvalues --- 0.51253 0.70496 0.90900 0.91048 0.97722 Eigenvectors required to have negative eigenvalues: D6 D8 A3 D11 A5 1 -0.33197 -0.31386 0.31250 -0.30072 0.29992 D9 D5 D12 R2 R3 1 -0.28425 -0.19989 -0.19304 0.19257 -0.18539 RFO step: Lambda0=9.465695228D-06 Lambda=-4.98531194D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07248239 RMS(Int)= 0.00460339 Iteration 2 RMS(Cart)= 0.00540820 RMS(Int)= 0.00001866 Iteration 3 RMS(Cart)= 0.00002919 RMS(Int)= 0.00000666 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03273 0.00000 0.00000 -0.00005 -0.00005 2.03268 R2 2.62405 0.00049 0.00000 -0.00185 -0.00185 2.62220 R3 2.68999 -0.00031 0.00000 0.00070 0.00070 2.69069 R4 2.03595 0.00000 0.00000 -0.00039 -0.00039 2.03556 R5 2.68771 -0.00031 0.00000 0.00113 0.00113 2.68884 R6 2.07078 -0.00004 0.00000 -0.00046 -0.00046 2.07032 R7 2.80279 -0.00025 0.00000 -0.00079 -0.00079 2.80200 R8 2.07164 -0.00008 0.00000 -0.00068 -0.00068 2.07096 R9 2.80571 -0.00014 0.00000 -0.00007 -0.00007 2.80564 R10 2.28449 -0.00002 0.00000 0.00009 0.00009 2.28458 R11 2.60379 -0.00004 0.00000 0.00011 0.00011 2.60390 R12 2.74543 -0.00009 0.00000 0.00005 0.00005 2.74548 R13 2.06985 -0.00005 0.00000 -0.00017 -0.00017 2.06968 R14 2.06708 0.00000 0.00000 0.00019 0.00019 2.06727 R15 2.07002 -0.00002 0.00000 -0.00066 -0.00066 2.06936 R16 2.28803 0.00004 0.00000 0.00056 0.00056 2.28859 R17 2.60016 -0.00002 0.00000 -0.00105 -0.00105 2.59911 R18 2.74935 -0.00002 0.00000 0.00078 0.00078 2.75013 R19 2.06850 -0.00001 0.00000 -0.00059 -0.00059 2.06791 R20 2.06958 0.00000 0.00000 0.00023 0.00023 2.06981 R21 2.07165 0.00000 0.00000 0.00137 0.00137 2.07301 A1 2.26529 -0.00035 0.00000 0.00120 0.00117 2.26646 A2 2.19870 -0.00025 0.00000 -0.00010 -0.00013 2.19858 A3 1.81252 0.00064 0.00000 0.00041 0.00038 1.81290 A4 2.26843 -0.00042 0.00000 0.00068 0.00067 2.26910 A5 1.80137 0.00073 0.00000 -0.00011 -0.00012 1.80125 A6 2.20752 -0.00030 0.00000 0.00024 0.00023 2.20775 A7 2.09422 0.00000 0.00000 -0.00050 -0.00051 2.09371 A8 2.17587 -0.00006 0.00000 0.00032 0.00032 2.17618 A9 1.96029 0.00009 0.00000 0.00235 0.00235 1.96264 A10 2.13395 0.00009 0.00000 -0.00058 -0.00058 2.13337 A11 2.09518 -0.00015 0.00000 -0.00025 -0.00025 2.09493 A12 1.99219 0.00009 0.00000 0.00118 0.00118 1.99337 A13 2.26799 -0.00008 0.00000 -0.00041 -0.00041 2.26758 A14 1.88562 0.00005 0.00000 0.00104 0.00104 1.88666 A15 2.12953 0.00003 0.00000 -0.00065 -0.00065 2.12889 A16 2.04011 -0.00021 0.00000 -0.00275 -0.00275 2.03736 A17 1.79117 -0.00016 0.00000 -0.00325 -0.00325 1.78791 A18 1.90190 0.00007 0.00000 0.00725 0.00725 1.90916 A19 1.92048 0.00001 0.00000 -0.00527 -0.00527 1.91521 A20 1.95753 0.00002 0.00000 0.00046 0.00046 1.95799 A21 1.95190 0.00003 0.00000 0.00090 0.00089 1.95279 A22 1.93521 0.00002 0.00000 -0.00023 -0.00023 1.93499 A23 2.22472 0.00002 0.00000 -0.00236 -0.00236 2.22236 A24 1.92199 -0.00005 0.00000 0.00102 0.00101 1.92300 A25 2.13472 0.00003 0.00000 0.00168 0.00168 2.13640 A26 2.03480 -0.00012 0.00000 -0.00061 -0.00061 2.03419 A27 1.79285 0.00000 0.00000 0.00197 0.00197 1.79482 A28 1.93365 0.00000 0.00000 0.00215 0.00215 1.93580 A29 1.87991 0.00001 0.00000 -0.00571 -0.00571 1.87420 A30 1.95677 0.00000 0.00000 -0.00060 -0.00060 1.95617 A31 1.95232 0.00002 0.00000 0.00151 0.00152 1.95383 A32 1.94162 -0.00002 0.00000 0.00056 0.00056 1.94218 D1 0.59878 -0.00019 0.00000 -0.02203 -0.02204 0.57674 D2 -2.65518 -0.00013 0.00000 -0.01432 -0.01433 -2.66950 D3 -2.66306 0.00014 0.00000 -0.00853 -0.00853 -2.67158 D4 0.36617 0.00019 0.00000 -0.00082 -0.00081 0.36536 D5 0.64945 -0.00005 0.00000 0.01199 0.01199 0.66144 D6 -2.12178 -0.00017 0.00000 0.00415 0.00415 -2.11763 D7 -2.37800 -0.00035 0.00000 -0.00094 -0.00094 -2.37894 D8 1.13396 -0.00047 0.00000 -0.00879 -0.00878 1.12518 D9 1.04267 -0.00008 0.00000 0.01134 0.01134 1.05401 D10 -2.49134 0.00001 0.00000 0.01267 0.01267 -2.47867 D11 -2.20600 -0.00004 0.00000 0.01873 0.01873 -2.18727 D12 0.54318 0.00005 0.00000 0.02006 0.02006 0.56323 D13 -2.82086 0.00009 0.00000 0.00176 0.00176 -2.81911 D14 0.38388 -0.00003 0.00000 -0.00448 -0.00447 0.37940 D15 0.66645 -0.00001 0.00000 -0.00507 -0.00508 0.66138 D16 -2.41199 -0.00014 0.00000 -0.01130 -0.01131 -2.42330 D17 0.35520 0.00001 0.00000 0.06811 0.06811 0.42332 D18 -2.79566 -0.00002 0.00000 0.06597 0.06597 -2.72969 D19 3.13456 0.00010 0.00000 0.06899 0.06899 -3.07964 D20 -0.01631 0.00008 0.00000 0.06685 0.06685 0.05054 D21 -3.09674 -0.00003 0.00000 -0.00265 -0.00265 -3.09939 D22 0.03647 -0.00006 0.00000 -0.00458 -0.00458 0.03188 D23 2.96126 0.00004 0.00000 0.09657 0.09658 3.05785 D24 -1.24395 0.00001 0.00000 0.09866 0.09867 -1.14528 D25 0.88135 0.00009 0.00000 0.09971 0.09970 0.98105 D26 -3.04657 0.00009 0.00000 0.03076 0.03076 -3.01581 D27 0.15432 -0.00003 0.00000 0.02507 0.02507 0.17939 D28 -2.80954 0.00004 0.00000 0.03788 0.03788 -2.77166 D29 -0.71684 0.00004 0.00000 0.03933 0.03933 -0.67750 D30 1.41038 0.00002 0.00000 0.03765 0.03765 1.44804 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.292236 0.001800 NO RMS Displacement 0.074513 0.001200 NO Predicted change in Energy=-2.157403D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055336 0.231065 -0.076441 2 1 0 -1.256256 0.931129 -0.244975 3 6 0 -3.269820 0.092782 -0.733222 4 1 0 -3.522337 0.266135 -1.765927 5 6 0 -2.144434 -0.692124 1.003898 6 6 0 -4.112319 -0.481886 0.259008 7 1 0 -1.807741 -0.398011 2.004097 8 1 0 -4.326064 0.022795 1.208014 9 6 0 -5.110542 -1.513320 -0.120431 10 8 0 -5.124070 -2.270277 -1.062974 11 8 0 -6.108641 -1.512962 0.829554 12 6 0 -7.164550 -2.497773 0.668444 13 1 0 -7.763464 -2.351775 1.573714 14 1 0 -7.730698 -2.277620 -0.241357 15 1 0 -6.729972 -3.501927 0.624036 16 6 0 -2.245663 -2.163431 0.850373 17 8 0 -2.626504 -2.963513 1.675913 18 8 0 -1.766646 -2.546072 -0.380815 19 6 0 -1.948894 -3.943467 -0.744122 20 1 0 -1.189077 -4.094811 -1.516938 21 1 0 -1.791642 -4.596149 0.121301 22 1 0 -2.965550 -4.048624 -1.142546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075649 0.000000 3 C 1.387608 2.235095 0.000000 4 H 2.237785 2.809027 1.077170 0.000000 5 C 1.423850 2.232374 2.213630 3.238642 0.000000 6 C 2.202726 3.226097 1.422873 2.237851 2.114623 7 H 2.187620 2.670033 3.141889 4.194521 1.095565 8 H 2.617137 3.515675 2.211096 3.090229 2.304839 9 C 3.518395 4.565782 2.518598 2.897674 3.276625 10 O 4.080084 5.087053 3.021759 3.081084 3.954839 11 O 4.504635 5.538396 3.616571 4.073166 4.052050 12 C 5.839989 6.891998 4.883090 5.179871 5.345508 13 H 6.478951 7.511913 5.611653 5.999484 5.886648 14 H 6.207289 7.225959 5.075448 5.148330 5.938922 15 H 6.023132 7.097093 5.170757 5.495373 5.391330 16 C 2.574650 3.428560 2.940607 3.791796 1.482755 17 O 3.688131 4.553639 3.944456 4.804103 2.417272 18 O 2.808644 3.517084 3.057332 3.592979 2.344627 19 C 4.228930 4.948796 4.246913 4.608748 3.696625 20 H 4.640974 5.184831 4.741270 4.952166 4.341152 21 H 4.838454 5.565214 4.990120 5.495338 4.018066 22 H 4.503422 5.340904 4.172693 4.394970 4.067867 6 7 8 9 10 6 C 0.000000 7 H 2.891963 0.000000 8 H 1.095903 2.674468 0.000000 9 C 1.484682 4.082405 2.177113 0.000000 10 O 2.443280 4.889820 3.324512 1.208947 0.000000 11 O 2.318177 4.595694 2.383141 1.377924 2.263751 12 C 3.680700 5.906638 3.834241 2.410481 2.685725 13 H 4.307644 6.282759 4.193810 3.257472 3.731644 14 H 4.070343 6.607300 4.357077 2.732031 2.733060 15 H 4.013228 5.980570 4.306212 2.670456 2.634745 16 C 2.581029 2.153964 3.039007 3.093967 3.457967 17 O 3.220829 2.712909 3.467776 3.391218 3.770930 18 O 3.189423 3.209932 3.959050 3.509419 3.437106 19 C 4.203477 4.488083 5.019264 4.036164 3.603190 20 H 4.975194 5.142641 5.849849 4.898185 4.361098 21 H 4.725639 4.601037 5.379488 4.536228 4.232879 22 H 4.000131 4.956698 4.894138 3.474691 2.797867 11 12 13 14 15 11 O 0.000000 12 C 1.452843 0.000000 13 H 1.998955 1.095229 0.000000 14 H 2.088689 1.093951 1.816880 0.000000 15 H 2.093865 1.095059 1.814619 1.802578 0.000000 16 C 3.917415 4.933591 5.568197 5.593793 4.685277 17 O 3.865967 4.671806 5.174266 5.495378 4.270221 18 O 4.624417 5.499149 6.310291 5.971720 5.153444 19 C 5.068265 5.593607 6.458721 6.037970 4.992547 20 H 6.031093 6.559931 7.470802 6.908119 5.969657 21 H 5.352023 5.794021 6.542888 6.385882 5.083027 22 H 4.494195 4.828708 5.768652 5.162871 4.194111 16 17 18 19 20 16 C 0.000000 17 O 1.211068 0.000000 18 O 1.375390 2.267982 0.000000 19 C 2.408114 2.697413 1.455307 0.000000 20 H 3.232765 3.679719 2.005730 1.094291 0.000000 21 H 2.579884 2.404021 2.110820 1.095298 1.816109 22 H 2.836180 3.039101 2.067672 1.096991 1.816083 21 22 21 H 0.000000 22 H 1.809738 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.670429 1.990515 -0.195408 2 1 0 2.484593 2.679946 -0.332676 3 6 0 0.489310 1.855338 -0.911047 4 1 0 0.291289 2.016630 -1.957502 5 6 0 1.516713 1.083656 0.891480 6 6 0 -0.408540 1.303377 0.044868 7 1 0 1.805534 1.388441 1.903385 8 1 0 -0.664534 1.823584 0.974843 9 6 0 -1.397456 0.276904 -0.370679 10 8 0 -1.371506 -0.493132 -1.302303 11 8 0 -2.442296 0.300871 0.527325 12 6 0 -3.499362 -0.675310 0.326242 13 1 0 -4.141702 -0.510426 1.197872 14 1 0 -4.016304 -0.462290 -0.614036 15 1 0 -3.074058 -1.684367 0.317622 16 6 0 1.407362 -0.388568 0.753055 17 8 0 0.976532 -1.172970 1.569012 18 8 0 1.943884 -0.793448 -0.446908 19 6 0 1.765046 -2.193912 -0.799945 20 1 0 2.561311 -2.363907 -1.531065 21 1 0 1.871174 -2.835856 0.081147 22 1 0 0.768774 -2.294329 -1.247994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2909151 0.7341583 0.6100196 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0047042693 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.011891 0.000549 0.005190 Ang= 1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150540754782 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366023 -0.000221444 -0.000250227 2 1 -0.000119797 0.000193705 0.000072773 3 6 -0.000188989 0.000380301 -0.000174110 4 1 0.000124578 -0.000135580 -0.000068953 5 6 -0.000464690 0.000299827 0.000225934 6 6 0.000223616 -0.000213344 0.000258930 7 1 0.000091767 -0.000060882 0.000014035 8 1 0.000150857 -0.000028419 0.000042514 9 6 -0.000126671 0.000074779 -0.000020196 10 8 -0.000057510 -0.000003326 -0.000088978 11 8 0.000077489 -0.000028190 -0.000189826 12 6 -0.000098055 0.000053540 0.000189229 13 1 -0.000126338 -0.000066616 -0.000013965 14 1 0.000030497 0.000020069 -0.000005387 15 1 0.000043351 -0.000048694 0.000025852 16 6 -0.000046971 -0.000147988 0.000036209 17 8 0.000052322 0.000006233 -0.000004284 18 8 0.000033257 -0.000110217 -0.000035012 19 6 0.000067164 -0.000019741 -0.000000374 20 1 -0.000004619 -0.000002755 -0.000020004 21 1 0.000007701 0.000010845 -0.000006817 22 1 -0.000034981 0.000047897 0.000012657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464690 RMS 0.000141016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376632 RMS 0.000107206 Search for a saddle point. Step number 35 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14441 0.00015 0.00164 0.00199 0.01178 Eigenvalues --- 0.01580 0.01937 0.02750 0.02884 0.03755 Eigenvalues --- 0.04769 0.04937 0.05532 0.06014 0.06027 Eigenvalues --- 0.06052 0.06072 0.06553 0.07774 0.09124 Eigenvalues --- 0.09307 0.11068 0.11280 0.11397 0.11439 Eigenvalues --- 0.13302 0.13707 0.14064 0.14255 0.14399 Eigenvalues --- 0.14657 0.14954 0.15015 0.17622 0.18240 Eigenvalues --- 0.21538 0.21933 0.24358 0.25884 0.25908 Eigenvalues --- 0.25940 0.26231 0.26269 0.26613 0.27120 Eigenvalues --- 0.27692 0.27718 0.30836 0.35365 0.36223 Eigenvalues --- 0.36469 0.39273 0.40429 0.45011 0.50608 Eigenvalues --- 0.51253 0.70496 0.90900 0.91048 0.97718 Eigenvectors required to have negative eigenvalues: D6 D8 A3 A5 D11 1 0.33128 0.31451 -0.31291 -0.30004 0.29806 D9 D5 R2 D12 R3 1 0.28294 0.20186 -0.19222 0.19198 0.18543 RFO step: Lambda0=2.105827660D-07 Lambda=-4.35499939D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09572282 RMS(Int)= 0.01040323 Iteration 2 RMS(Cart)= 0.01336184 RMS(Int)= 0.00015857 Iteration 3 RMS(Cart)= 0.00024285 RMS(Int)= 0.00000704 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03268 0.00003 0.00000 0.00012 0.00012 2.03280 R2 2.62220 -0.00003 0.00000 0.00089 0.00089 2.62309 R3 2.69069 0.00017 0.00000 0.00000 0.00000 2.69068 R4 2.03556 0.00002 0.00000 -0.00014 -0.00014 2.03542 R5 2.68884 0.00017 0.00000 0.00000 0.00000 2.68884 R6 2.07032 0.00002 0.00000 0.00016 0.00016 2.07048 R7 2.80200 0.00021 0.00000 0.00132 0.00132 2.80332 R8 2.07096 -0.00001 0.00000 0.00068 0.00068 2.07163 R9 2.80564 0.00020 0.00000 0.00100 0.00100 2.80664 R10 2.28458 0.00007 0.00000 -0.00033 -0.00033 2.28425 R11 2.60390 0.00006 0.00000 0.00073 0.00073 2.60462 R12 2.74548 0.00012 0.00000 0.00008 0.00008 2.74556 R13 2.06968 0.00005 0.00000 -0.00028 -0.00028 2.06940 R14 2.06727 -0.00001 0.00000 0.00073 0.00073 2.06800 R15 2.06936 0.00006 0.00000 -0.00058 -0.00058 2.06878 R16 2.28859 -0.00002 0.00000 0.00003 0.00003 2.28861 R17 2.59911 0.00009 0.00000 -0.00027 -0.00027 2.59884 R18 2.75013 -0.00004 0.00000 0.00005 0.00005 2.75018 R19 2.06791 0.00001 0.00000 0.00024 0.00024 2.06815 R20 2.06981 -0.00001 0.00000 -0.00080 -0.00080 2.06901 R21 2.07301 0.00002 0.00000 0.00022 0.00022 2.07323 A1 2.26646 0.00000 0.00000 -0.00177 -0.00177 2.26469 A2 2.19858 0.00014 0.00000 0.00090 0.00089 2.19947 A3 1.81290 -0.00016 0.00000 0.00041 0.00041 1.81331 A4 2.26910 0.00012 0.00000 -0.00135 -0.00135 2.26776 A5 1.80125 -0.00038 0.00000 -0.00009 -0.00009 1.80116 A6 2.20775 0.00025 0.00000 0.00143 0.00143 2.20918 A7 2.09371 0.00004 0.00000 0.00123 0.00123 2.09494 A8 2.17618 0.00000 0.00000 -0.00031 -0.00031 2.17588 A9 1.96264 -0.00007 0.00000 -0.00093 -0.00093 1.96171 A10 2.13337 -0.00008 0.00000 -0.00032 -0.00032 2.13305 A11 2.09493 0.00006 0.00000 0.00154 0.00154 2.09648 A12 1.99337 0.00000 0.00000 -0.00159 -0.00159 1.99177 A13 2.26758 0.00005 0.00000 0.00165 0.00165 2.26923 A14 1.88666 -0.00005 0.00000 -0.00088 -0.00088 1.88578 A15 2.12889 0.00000 0.00000 -0.00074 -0.00074 2.12814 A16 2.03736 0.00027 0.00000 -0.00095 -0.00095 2.03641 A17 1.78791 0.00023 0.00000 0.00083 0.00081 1.78873 A18 1.90916 -0.00008 0.00000 0.01202 0.01203 1.92118 A19 1.91521 -0.00006 0.00000 -0.01295 -0.01294 1.90227 A20 1.95799 -0.00005 0.00000 -0.00033 -0.00035 1.95763 A21 1.95279 -0.00004 0.00000 0.00069 0.00067 1.95346 A22 1.93499 0.00001 0.00000 -0.00025 -0.00023 1.93476 A23 2.22236 -0.00001 0.00000 -0.00156 -0.00156 2.22080 A24 1.92300 0.00003 0.00000 0.00152 0.00152 1.92452 A25 2.13640 -0.00002 0.00000 0.00002 0.00002 2.13642 A26 2.03419 0.00006 0.00000 -0.00140 -0.00140 2.03279 A27 1.79482 0.00003 0.00000 -0.00235 -0.00235 1.79247 A28 1.93580 0.00000 0.00000 -0.00350 -0.00350 1.93230 A29 1.87420 -0.00009 0.00000 0.00456 0.00457 1.87877 A30 1.95617 0.00001 0.00000 0.00153 0.00152 1.95769 A31 1.95383 0.00002 0.00000 -0.00067 -0.00067 1.95317 A32 1.94218 0.00003 0.00000 0.00029 0.00029 1.94247 D1 0.57674 0.00008 0.00000 0.00497 0.00497 0.58171 D2 -2.66950 0.00007 0.00000 0.00503 0.00502 -2.66448 D3 -2.67158 -0.00016 0.00000 0.00041 0.00042 -2.67117 D4 0.36536 -0.00017 0.00000 0.00047 0.00047 0.36583 D5 0.66144 -0.00017 0.00000 -0.00367 -0.00367 0.65777 D6 -2.11763 -0.00005 0.00000 -0.00345 -0.00345 -2.12108 D7 -2.37894 0.00007 0.00000 0.00087 0.00087 -2.37807 D8 1.12518 0.00019 0.00000 0.00108 0.00109 1.12626 D9 1.05401 -0.00016 0.00000 -0.00747 -0.00747 1.04654 D10 -2.47867 -0.00021 0.00000 -0.00894 -0.00894 -2.48761 D11 -2.18727 -0.00017 0.00000 -0.00764 -0.00764 -2.19491 D12 0.56323 -0.00022 0.00000 -0.00911 -0.00911 0.55412 D13 -2.81911 -0.00007 0.00000 -0.01215 -0.01215 -2.83125 D14 0.37940 -0.00004 0.00000 -0.01200 -0.01200 0.36741 D15 0.66138 0.00002 0.00000 -0.01233 -0.01233 0.64905 D16 -2.42330 0.00006 0.00000 -0.01218 -0.01218 -2.43548 D17 0.42332 0.00001 0.00000 0.04687 0.04687 0.47019 D18 -2.72969 0.00004 0.00000 0.04952 0.04952 -2.68017 D19 -3.07964 -0.00006 0.00000 0.04572 0.04572 -3.03392 D20 0.05054 -0.00003 0.00000 0.04837 0.04837 0.09891 D21 -3.09939 0.00006 0.00000 0.00995 0.00995 -3.08943 D22 0.03188 0.00009 0.00000 0.01236 0.01236 0.04424 D23 3.05785 0.00005 0.00000 0.20632 0.20631 -3.01903 D24 -1.14528 0.00008 0.00000 0.21177 0.21181 -0.93347 D25 0.98105 0.00000 0.00000 0.21092 0.21089 1.19194 D26 -3.01581 -0.00001 0.00000 0.00723 0.00723 -3.00857 D27 0.17939 0.00003 0.00000 0.00744 0.00744 0.18683 D28 -2.77166 -0.00004 0.00000 -0.07556 -0.07557 -2.84723 D29 -0.67750 -0.00001 0.00000 -0.07681 -0.07680 -0.75431 D30 1.44804 -0.00003 0.00000 -0.07563 -0.07563 1.37241 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.473839 0.001800 NO RMS Displacement 0.102842 0.001200 NO Predicted change in Energy=-2.515028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.059443 0.232968 -0.064133 2 1 0 -1.269912 0.944419 -0.230370 3 6 0 -3.276854 0.089583 -0.715373 4 1 0 -3.535289 0.269267 -1.745451 5 6 0 -2.133924 -0.699609 1.009226 6 6 0 -4.108789 -0.499814 0.277128 7 1 0 -1.794873 -0.411494 2.010468 8 1 0 -4.315607 -0.006963 1.234266 9 6 0 -5.109397 -1.528960 -0.104308 10 8 0 -5.111810 -2.304757 -1.031272 11 8 0 -6.129425 -1.496801 0.822106 12 6 0 -7.185456 -2.482040 0.664049 13 1 0 -7.915186 -2.170076 1.418616 14 1 0 -7.594333 -2.435060 -0.349950 15 1 0 -6.779289 -3.476576 0.874780 16 6 0 -2.221854 -2.171199 0.843922 17 8 0 -2.579885 -2.981423 1.669797 18 8 0 -1.760406 -2.539467 -0.398151 19 6 0 -1.943843 -3.934213 -0.771010 20 1 0 -1.251298 -4.052025 -1.610208 21 1 0 -1.694882 -4.594752 0.065925 22 1 0 -2.988465 -4.060843 -1.081455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075712 0.000000 3 C 1.388080 2.234679 0.000000 4 H 2.237470 2.807710 1.077096 0.000000 5 C 1.423849 2.232923 2.214352 3.238949 0.000000 6 C 2.203009 3.225304 1.422871 2.238574 2.115650 7 H 2.188446 2.671225 3.142858 4.195165 1.095651 8 H 2.614131 3.510918 2.211203 3.092557 2.300030 9 C 3.522532 4.568933 2.520178 2.899101 3.283477 10 O 4.085628 5.094975 3.033104 3.101785 3.950689 11 O 4.510241 5.539145 3.607993 4.054736 4.078548 12 C 5.846155 6.894510 4.877829 5.167117 5.367885 13 H 6.500992 7.521896 5.583376 5.928340 5.979370 14 H 6.151022 7.171714 5.014776 5.073129 5.888566 15 H 6.076120 7.149811 5.245296 5.605398 5.413782 16 C 2.575065 3.430361 2.942034 3.792867 1.483454 17 O 3.689130 4.553998 3.950428 4.810790 2.417005 18 O 2.808449 3.522243 3.051582 3.585306 2.346338 19 C 4.228290 4.954546 4.239216 4.599075 3.697031 20 H 4.626512 5.183508 4.696437 4.889629 4.345016 21 H 4.843212 5.563345 5.005603 5.506983 4.031714 22 H 4.509417 5.360076 4.176508 4.414721 4.049578 6 7 8 9 10 6 C 0.000000 7 H 2.892486 0.000000 8 H 1.096261 2.668377 0.000000 9 C 1.485212 4.087429 2.176777 0.000000 10 O 2.444541 4.882489 3.323621 1.208772 0.000000 11 O 2.318179 4.623682 2.383155 1.378308 2.263480 12 C 3.680328 5.929451 3.832387 2.410135 2.684316 13 H 4.310619 6.395399 4.203572 3.256191 3.725454 14 H 4.035768 6.580283 4.376692 2.656362 2.577615 15 H 4.043498 5.960614 4.270500 2.745972 2.790463 16 C 2.583661 2.153997 3.036459 3.106367 3.447614 17 O 3.230396 2.708659 3.471286 3.414019 3.763549 18 O 3.182937 3.214172 3.950621 3.510443 3.418749 19 C 4.192933 4.490920 5.006964 4.031187 3.571958 20 H 4.934115 5.163161 5.817520 4.849590 4.276876 21 H 4.758159 4.614206 5.411194 4.592055 4.257149 22 H 3.972632 4.929746 4.853638 3.444358 2.755894 11 12 13 14 15 11 O 0.000000 12 C 1.452887 0.000000 13 H 1.999517 1.095079 0.000000 14 H 2.097618 1.094340 1.816862 0.000000 15 H 2.084372 1.094752 1.814652 1.802503 0.000000 16 C 3.965400 4.976577 5.722264 5.509853 4.740799 17 O 3.939786 4.740485 5.402482 5.433468 4.302583 18 O 4.654515 5.528358 6.427940 5.835061 5.261912 19 C 5.098833 5.625186 6.600272 5.861126 5.128314 20 H 6.020086 6.546092 7.557970 6.666102 6.088102 21 H 5.462077 5.913350 6.811829 6.296090 5.268374 22 H 4.479228 4.811875 5.839344 4.938855 4.305644 16 17 18 19 20 16 C 0.000000 17 O 1.211081 0.000000 18 O 1.375246 2.267880 0.000000 19 C 2.406972 2.696275 1.455332 0.000000 20 H 3.240716 3.697265 2.004022 1.094418 0.000000 21 H 2.599344 2.440997 2.108046 1.094876 1.816794 22 H 2.804554 2.983533 2.071140 1.097108 1.815876 21 22 21 H 0.000000 22 H 1.809667 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.649521 2.003366 -0.216373 2 1 0 2.449910 2.707015 -0.362701 3 6 0 0.466536 1.844520 -0.924948 4 1 0 0.262253 1.994236 -1.971843 5 6 0 1.515546 1.103451 0.878867 6 6 0 -0.418102 1.287643 0.040383 7 1 0 1.804032 1.420205 1.887278 8 1 0 -0.671521 1.809472 0.970577 9 6 0 -1.402632 0.250785 -0.361463 10 8 0 -1.361054 -0.552293 -1.263940 11 8 0 -2.468776 0.313815 0.509800 12 6 0 -3.519931 -0.672316 0.326781 13 1 0 -4.286007 -0.335661 1.033173 14 1 0 -3.875910 -0.654284 -0.707886 15 1 0 -3.129843 -1.661421 0.587520 16 6 0 1.429273 -0.372125 0.752902 17 8 0 1.025429 -1.156215 1.582861 18 8 0 1.952222 -0.778738 -0.452292 19 6 0 1.781603 -2.183388 -0.792642 20 1 0 2.515811 -2.328384 -1.591182 21 1 0 1.984080 -2.819471 0.075202 22 1 0 0.753736 -2.315877 -1.152617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2972306 0.7285718 0.6058045 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 428.7394451691 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006483 -0.000992 -0.003567 Ang= 0.86 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) = -0.150556355890 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272316 -0.000346375 0.000424270 2 1 -0.000068566 0.000095304 0.000121096 3 6 -0.000614476 -0.000218101 0.000385357 4 1 0.000045821 -0.000173937 -0.000031997 5 6 0.000333681 0.000018365 -0.000245019 6 6 -0.000171676 0.000203300 -0.000522949 7 1 0.000181618 -0.000014624 -0.000122387 8 1 0.000042902 -0.000045992 -0.000113835 9 6 0.000240812 0.000245428 0.000331526 10 8 0.000060114 0.000022004 -0.000210104 11 8 0.000231486 -0.000196279 -0.000272744 12 6 -0.000210750 0.000135308 0.000325196 13 1 -0.000137973 -0.000106720 -0.000011174 14 1 -0.000035663 0.000014790 -0.000109024 15 1 0.000059026 -0.000023578 0.000047283 16 6 -0.000199456 0.000258751 0.000156470 17 8 -0.000070341 0.000059741 -0.000087699 18 8 0.000070641 0.000079020 -0.000138783 19 6 0.000023409 -0.000027788 0.000091335 20 1 0.000001619 0.000028126 0.000042643 21 1 -0.000017036 -0.000015486 0.000012090 22 1 -0.000037508 0.000008742 -0.000071550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614476 RMS 0.000192658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614271 RMS 0.000167226 Search for a saddle point. Step number 36 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14561 0.00012 0.00129 0.00178 0.01232 Eigenvalues --- 0.01583 0.01956 0.02750 0.02884 0.03754 Eigenvalues --- 0.04770 0.04938 0.05534 0.06014 0.06027 Eigenvalues --- 0.06052 0.06072 0.06555 0.07792 0.09126 Eigenvalues --- 0.09310 0.11069 0.11280 0.11397 0.11440 Eigenvalues --- 0.13303 0.13708 0.14064 0.14241 0.14392 Eigenvalues --- 0.14657 0.14953 0.15016 0.17620 0.18237 Eigenvalues --- 0.21519 0.21934 0.24359 0.25884 0.25909 Eigenvalues --- 0.25941 0.26231 0.26268 0.26612 0.27120 Eigenvalues --- 0.27692 0.27718 0.30836 0.35388 0.36223 Eigenvalues --- 0.36470 0.39274 0.40429 0.45013 0.50597 Eigenvalues --- 0.51251 0.70496 0.90899 0.91043 0.97721 Eigenvectors required to have negative eigenvalues: D6 D8 A3 A5 D11 1 -0.33174 -0.31401 0.31322 0.30007 -0.29884 D9 D5 D12 R2 R3 1 -0.28289 -0.20237 -0.19312 0.19238 -0.18533 RFO step: Lambda0=3.475133670D-06 Lambda=-3.47716373D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04722706 RMS(Int)= 0.00197460 Iteration 2 RMS(Cart)= 0.00205130 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03280 -0.00001 0.00000 -0.00009 -0.00009 2.03271 R2 2.62309 0.00053 0.00000 0.00066 0.00066 2.62375 R3 2.69068 -0.00055 0.00000 -0.00068 -0.00068 2.69000 R4 2.03542 -0.00001 0.00000 0.00007 0.00007 2.03549 R5 2.68884 -0.00052 0.00000 -0.00072 -0.00072 2.68812 R6 2.07048 -0.00006 0.00000 -0.00004 -0.00004 2.07044 R7 2.80332 -0.00037 0.00000 -0.00067 -0.00067 2.80265 R8 2.07163 -0.00013 0.00000 -0.00033 -0.00033 2.07130 R9 2.80664 -0.00023 0.00000 -0.00035 -0.00035 2.80630 R10 2.28425 0.00015 0.00000 0.00034 0.00034 2.28459 R11 2.60462 0.00005 0.00000 -0.00096 -0.00096 2.60367 R12 2.74556 0.00020 0.00000 0.00013 0.00013 2.74568 R13 2.06940 0.00005 0.00000 -0.00019 -0.00019 2.06921 R14 2.06800 0.00011 0.00000 0.00121 0.00121 2.06922 R15 2.06878 0.00005 0.00000 0.00012 0.00012 2.06890 R16 2.28861 -0.00008 0.00000 -0.00003 -0.00003 2.28858 R17 2.59884 0.00005 0.00000 0.00028 0.00028 2.59912 R18 2.75018 -0.00001 0.00000 0.00011 0.00011 2.75029 R19 2.06815 -0.00003 0.00000 -0.00025 -0.00025 2.06790 R20 2.06901 0.00001 0.00000 0.00042 0.00042 2.06943 R21 2.07323 0.00005 0.00000 0.00048 0.00048 2.07372 A1 2.26469 0.00000 0.00000 0.00060 0.00060 2.26529 A2 2.19947 -0.00008 0.00000 -0.00021 -0.00021 2.19926 A3 1.81331 0.00009 0.00000 -0.00035 -0.00035 1.81296 A4 2.26776 -0.00019 0.00000 0.00009 0.00009 2.26785 A5 1.80116 0.00039 0.00000 0.00023 0.00023 1.80138 A6 2.20918 -0.00021 0.00000 -0.00052 -0.00052 2.20866 A7 2.09494 0.00000 0.00000 -0.00041 -0.00041 2.09452 A8 2.17588 -0.00010 0.00000 0.00066 0.00066 2.17654 A9 1.96171 0.00012 0.00000 0.00025 0.00025 1.96195 A10 2.13305 0.00002 0.00000 0.00001 0.00001 2.13305 A11 2.09648 -0.00003 0.00000 -0.00024 -0.00024 2.09624 A12 1.99177 0.00004 0.00000 0.00057 0.00057 1.99235 A13 2.26923 -0.00015 0.00000 -0.00122 -0.00122 2.26801 A14 1.88578 0.00001 0.00000 -0.00005 -0.00005 1.88573 A15 2.12814 0.00014 0.00000 0.00128 0.00128 2.12942 A16 2.03641 0.00061 0.00000 0.00394 0.00394 2.04034 A17 1.78873 0.00029 0.00000 0.00306 0.00305 1.79178 A18 1.92118 -0.00004 0.00000 0.00605 0.00605 1.92724 A19 1.90227 -0.00012 0.00000 -0.00867 -0.00867 1.89360 A20 1.95763 -0.00007 0.00000 -0.00071 -0.00072 1.95691 A21 1.95346 -0.00006 0.00000 -0.00048 -0.00048 1.95298 A22 1.93476 0.00002 0.00000 0.00075 0.00075 1.93551 A23 2.22080 0.00004 0.00000 -0.00035 -0.00035 2.22045 A24 1.92452 -0.00006 0.00000 0.00032 0.00032 1.92484 A25 2.13642 0.00003 0.00000 0.00001 0.00001 2.13643 A26 2.03279 -0.00012 0.00000 0.00056 0.00056 2.03335 A27 1.79247 -0.00006 0.00000 0.00137 0.00137 1.79383 A28 1.93230 0.00003 0.00000 0.00277 0.00277 1.93507 A29 1.87877 0.00000 0.00000 -0.00427 -0.00427 1.87450 A30 1.95769 0.00001 0.00000 -0.00088 -0.00088 1.95681 A31 1.95317 -0.00001 0.00000 0.00011 0.00011 1.95327 A32 1.94247 0.00002 0.00000 0.00084 0.00085 1.94332 D1 0.58171 0.00005 0.00000 0.00144 0.00144 0.58315 D2 -2.66448 -0.00008 0.00000 -0.00065 -0.00065 -2.66514 D3 -2.67117 0.00014 0.00000 0.00178 0.00178 -2.66939 D4 0.36583 0.00001 0.00000 -0.00032 -0.00032 0.36551 D5 0.65777 -0.00010 0.00000 -0.00189 -0.00189 0.65589 D6 -2.12108 -0.00021 0.00000 -0.00364 -0.00364 -2.12473 D7 -2.37807 -0.00020 0.00000 -0.00228 -0.00228 -2.38034 D8 1.12626 -0.00031 0.00000 -0.00403 -0.00403 1.12223 D9 1.04654 0.00004 0.00000 0.00221 0.00221 1.04875 D10 -2.48761 0.00013 0.00000 0.00337 0.00337 -2.48425 D11 -2.19491 -0.00008 0.00000 0.00026 0.00026 -2.19465 D12 0.55412 0.00000 0.00000 0.00141 0.00141 0.55554 D13 -2.83125 0.00015 0.00000 -0.00418 -0.00418 -2.83543 D14 0.36741 0.00013 0.00000 -0.00380 -0.00380 0.36361 D15 0.64905 0.00006 0.00000 -0.00569 -0.00569 0.64336 D16 -2.43548 0.00004 0.00000 -0.00531 -0.00531 -2.44079 D17 0.47019 -0.00011 0.00000 -0.01835 -0.01835 0.45184 D18 -2.68017 -0.00009 0.00000 -0.01597 -0.01597 -2.69614 D19 -3.03392 -0.00003 0.00000 -0.01738 -0.01738 -3.05130 D20 0.09891 -0.00001 0.00000 -0.01500 -0.01500 0.08390 D21 -3.08943 0.00002 0.00000 0.00586 0.00586 -3.08358 D22 0.04424 0.00004 0.00000 0.00799 0.00799 0.05224 D23 -3.01903 0.00001 0.00000 0.11232 0.11231 -2.90672 D24 -0.93347 0.00007 0.00000 0.11595 0.11597 -0.81750 D25 1.19194 -0.00001 0.00000 0.11512 0.11512 1.30705 D26 -3.00857 0.00005 0.00000 0.00438 0.00438 -3.00419 D27 0.18683 0.00003 0.00000 0.00476 0.00476 0.19158 D28 -2.84723 0.00006 0.00000 0.05126 0.05125 -2.79598 D29 -0.75431 0.00005 0.00000 0.05232 0.05232 -0.70198 D30 1.37241 0.00009 0.00000 0.05230 0.05230 1.42470 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.218632 0.001800 NO RMS Displacement 0.047433 0.001200 NO Predicted change in Energy=-1.649717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.054635 0.236875 -0.059039 2 1 0 -1.263573 0.947272 -0.222170 3 6 0 -3.271983 0.097057 -0.711915 4 1 0 -3.529051 0.278762 -1.742022 5 6 0 -2.131744 -0.698703 1.011039 6 6 0 -4.105474 -0.494417 0.277492 7 1 0 -1.791267 -0.414555 2.012909 8 1 0 -4.314260 -0.003657 1.235076 9 6 0 -5.103827 -1.523952 -0.108071 10 8 0 -5.109893 -2.286403 -1.046258 11 8 0 -6.115700 -1.508485 0.826922 12 6 0 -7.166693 -2.500108 0.674707 13 1 0 -7.943430 -2.132723 1.353446 14 1 0 -7.510382 -2.536189 -0.364313 15 1 0 -6.775091 -3.472508 0.990475 16 6 0 -2.226695 -2.169069 0.841969 17 8 0 -2.583413 -2.979921 1.667773 18 8 0 -1.773467 -2.536076 -0.403662 19 6 0 -1.969650 -3.927634 -0.782144 20 1 0 -1.243278 -4.063686 -1.589193 21 1 0 -1.774345 -4.593610 0.064948 22 1 0 -3.002368 -4.028105 -1.139367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075665 0.000000 3 C 1.388428 2.235268 0.000000 4 H 2.237876 2.808780 1.077135 0.000000 5 C 1.423489 2.232434 2.214035 3.238403 0.000000 6 C 2.203176 3.225606 1.422490 2.237969 2.115523 7 H 2.187851 2.669946 3.143077 4.195245 1.095631 8 H 2.615052 3.512054 2.210715 3.091832 2.301448 9 C 3.521433 4.568098 2.519515 2.898188 3.281269 10 O 4.083643 5.092146 3.028298 3.092446 3.952549 11 O 4.508155 5.538454 3.610058 4.060108 4.069589 12 C 5.844878 6.894610 4.882290 5.176402 5.358069 13 H 6.502923 7.522594 5.573155 5.906261 5.995778 14 H 6.127663 7.153833 5.001884 5.066856 5.847880 15 H 6.094563 7.168109 5.283152 5.663509 5.408797 16 C 2.574876 3.430974 2.939816 3.790121 1.483097 17 O 3.689073 4.553757 3.950296 4.810400 2.416456 18 O 2.808394 3.525145 3.045318 3.577233 2.346419 19 C 4.227675 4.957501 4.230738 4.587686 3.696995 20 H 4.636215 5.194118 4.711374 4.909681 4.344386 21 H 4.840198 5.571777 4.984857 5.484902 4.024068 22 H 4.500595 5.349676 4.156005 4.380604 4.057974 6 7 8 9 10 6 C 0.000000 7 H 2.893718 0.000000 8 H 1.096086 2.671957 0.000000 9 C 1.485028 4.086853 2.176869 0.000000 10 O 2.443847 4.886266 3.323921 1.208952 0.000000 11 O 2.317588 4.615622 2.382495 1.377802 2.263981 12 C 3.681255 5.919081 3.831796 2.412683 2.690319 13 H 4.309481 6.421534 4.209252 3.251150 3.716332 14 H 4.021709 6.546815 4.380292 2.623316 2.507945 15 H 4.062538 5.935903 4.260099 2.792274 2.885829 16 C 2.579323 2.153838 3.033393 3.097845 3.448479 17 O 3.229130 2.706976 3.470045 3.409686 3.772272 18 O 3.173421 3.215740 3.943887 3.493289 3.406906 19 C 4.179898 4.492868 4.996395 4.006884 3.553100 20 H 4.941291 5.156704 5.821621 4.852609 4.290015 21 H 4.720458 4.610785 5.374760 4.531908 4.205219 22 H 3.963746 4.945842 4.853373 3.427898 2.735664 11 12 13 14 15 11 O 0.000000 12 C 1.452953 0.000000 13 H 2.001873 1.094979 0.000000 14 H 2.102464 1.094982 1.816868 0.000000 15 H 2.078204 1.094816 1.814329 1.803551 0.000000 16 C 3.944739 4.953902 5.739686 5.432057 4.733805 17 O 3.917807 4.714113 5.435654 5.348018 4.274522 18 O 4.628744 5.500096 6.427952 5.737050 5.276055 19 C 5.062717 5.582965 6.593064 5.728037 5.142137 20 H 6.008924 6.531223 7.568341 6.565834 6.132303 21 H 5.380145 5.816526 6.765634 6.108958 5.207775 22 H 4.461796 4.792415 5.849845 4.811311 4.367878 16 17 18 19 20 16 C 0.000000 17 O 1.211066 0.000000 18 O 1.375393 2.268006 0.000000 19 C 2.407564 2.697583 1.455393 0.000000 20 H 3.235310 3.684880 2.005038 1.094284 0.000000 21 H 2.585881 2.414048 2.110223 1.095095 1.816326 22 H 2.825487 3.025599 2.068238 1.097364 1.816042 21 22 21 H 0.000000 22 H 1.810583 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.673187 1.989515 -0.209759 2 1 0 2.481892 2.684271 -0.352471 3 6 0 0.489932 1.844856 -0.921597 4 1 0 0.289987 1.997419 -1.968958 5 6 0 1.526477 1.089040 0.882917 6 6 0 -0.402835 1.295427 0.039949 7 1 0 1.817910 1.400111 1.892228 8 1 0 -0.654543 1.818624 0.969633 9 6 0 -1.394299 0.267149 -0.366198 10 8 0 -1.362062 -0.524227 -1.279570 11 8 0 -2.453569 0.324886 0.512979 12 6 0 -3.509307 -0.657506 0.335792 13 1 0 -4.315251 -0.259101 0.960857 14 1 0 -3.798417 -0.721776 -0.718377 15 1 0 -3.148903 -1.624445 0.701524 16 6 0 1.419341 -0.384573 0.754219 17 8 0 1.008070 -1.164484 1.584445 18 8 0 1.932046 -0.796253 -0.453821 19 6 0 1.735966 -2.196379 -0.799316 20 1 0 2.501699 -2.366966 -1.562212 21 1 0 1.876870 -2.837889 0.076953 22 1 0 0.722102 -2.294798 -1.207483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2928818 0.7332489 0.6096563 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0422351799 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000835 0.000170 0.004813 Ang= -0.56 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) = -0.150575298511 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040134 -0.000321871 0.000285368 2 1 -0.000092317 0.000134677 0.000084443 3 6 -0.000309878 -0.000127328 0.000146109 4 1 0.000080891 -0.000141270 -0.000054160 5 6 0.000530879 0.000176048 -0.000030055 6 6 -0.000426352 0.000238376 -0.000373009 7 1 0.000184017 -0.000029418 -0.000059683 8 1 0.000090999 -0.000061237 0.000006691 9 6 0.000012045 0.000134094 0.000010663 10 8 -0.000031418 -0.000027910 -0.000097982 11 8 0.000038449 -0.000066287 -0.000037757 12 6 -0.000030649 0.000023970 0.000095197 13 1 -0.000061810 -0.000039039 -0.000013560 14 1 0.000024210 0.000031651 -0.000002190 15 1 0.000020405 -0.000000437 0.000006706 16 6 0.000018208 0.000100479 0.000007630 17 8 -0.000152249 -0.000046391 0.000015024 18 8 0.000030184 0.000005309 0.000034942 19 6 0.000038818 0.000015296 -0.000052042 20 1 0.000016570 -0.000020933 -0.000002901 21 1 -0.000018347 0.000008540 0.000000214 22 1 -0.000002790 0.000013683 0.000030350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530879 RMS 0.000136251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000971985 RMS 0.000206398 Search for a saddle point. Step number 37 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 27 28 30 32 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12169 0.00022 0.00071 0.00171 0.00525 Eigenvalues --- 0.01582 0.01852 0.02747 0.02881 0.03774 Eigenvalues --- 0.04601 0.04888 0.05529 0.06014 0.06027 Eigenvalues --- 0.06052 0.06072 0.06501 0.07669 0.09121 Eigenvalues --- 0.09299 0.11068 0.11276 0.11396 0.11439 Eigenvalues --- 0.13292 0.13712 0.14064 0.14239 0.14391 Eigenvalues --- 0.14658 0.14953 0.15016 0.17621 0.18237 Eigenvalues --- 0.21518 0.21933 0.24359 0.25884 0.25909 Eigenvalues --- 0.25927 0.26231 0.26268 0.26614 0.27119 Eigenvalues --- 0.27692 0.27718 0.30837 0.35189 0.36222 Eigenvalues --- 0.36461 0.39267 0.40416 0.44973 0.50597 Eigenvalues --- 0.51250 0.70494 0.90896 0.91042 0.97637 Eigenvectors required to have negative eigenvalues: D6 A3 D8 D11 A5 1 -0.33256 0.31486 -0.30960 -0.30382 0.30308 D9 D5 D12 D7 R2 1 -0.28290 -0.22000 -0.20580 -0.19705 0.19344 RFO step: Lambda0=1.271899501D-05 Lambda=-3.25621286D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04044044 RMS(Int)= 0.00078275 Iteration 2 RMS(Cart)= 0.00147816 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03271 0.00001 0.00000 -0.00003 -0.00003 2.03268 R2 2.62375 0.00067 0.00000 -0.00050 -0.00050 2.62325 R3 2.69000 -0.00022 0.00000 0.00062 0.00062 2.69062 R4 2.03549 0.00001 0.00000 0.00026 0.00026 2.03575 R5 2.68812 -0.00017 0.00000 0.00045 0.00045 2.68856 R6 2.07044 -0.00001 0.00000 0.00015 0.00015 2.07060 R7 2.80265 -0.00007 0.00000 0.00020 0.00020 2.80285 R8 2.07130 -0.00004 0.00000 0.00019 0.00019 2.07149 R9 2.80630 -0.00001 0.00000 -0.00031 -0.00031 2.80599 R10 2.28459 0.00009 0.00000 0.00013 0.00013 2.28472 R11 2.60367 0.00004 0.00000 -0.00021 -0.00021 2.60346 R12 2.74568 0.00001 0.00000 -0.00005 -0.00005 2.74563 R13 2.06921 0.00002 0.00000 -0.00009 -0.00009 2.06912 R14 2.06922 -0.00001 0.00000 0.00052 0.00052 2.06974 R15 2.06890 0.00001 0.00000 0.00011 0.00011 2.06901 R16 2.28858 0.00009 0.00000 -0.00021 -0.00021 2.28837 R17 2.59912 0.00001 0.00000 0.00050 0.00050 2.59962 R18 2.75029 -0.00001 0.00000 -0.00060 -0.00060 2.74969 R19 2.06790 0.00002 0.00000 0.00028 0.00028 2.06817 R20 2.06943 -0.00001 0.00000 0.00033 0.00033 2.06976 R21 2.07372 -0.00001 0.00000 -0.00119 -0.00119 2.07253 A1 2.26529 -0.00051 0.00000 0.00013 0.00011 2.26540 A2 2.19926 -0.00045 0.00000 -0.00005 -0.00006 2.19920 A3 1.81296 0.00097 0.00000 -0.00117 -0.00118 1.81178 A4 2.26785 -0.00049 0.00000 0.00060 0.00059 2.26844 A5 1.80138 0.00093 0.00000 -0.00116 -0.00116 1.80022 A6 2.20866 -0.00042 0.00000 -0.00023 -0.00024 2.20842 A7 2.09452 0.00001 0.00000 0.00021 0.00020 2.09473 A8 2.17654 -0.00003 0.00000 -0.00107 -0.00107 2.17547 A9 1.96195 0.00002 0.00000 -0.00118 -0.00119 1.96076 A10 2.13305 0.00003 0.00000 -0.00019 -0.00019 2.13286 A11 2.09624 -0.00003 0.00000 -0.00069 -0.00069 2.09555 A12 1.99235 0.00001 0.00000 0.00024 0.00024 1.99259 A13 2.26801 0.00002 0.00000 -0.00031 -0.00031 2.26770 A14 1.88573 -0.00002 0.00000 -0.00061 -0.00061 1.88512 A15 2.12942 0.00000 0.00000 0.00094 0.00094 2.13036 A16 2.04034 0.00006 0.00000 0.00197 0.00197 2.04231 A17 1.79178 0.00013 0.00000 0.00334 0.00334 1.79512 A18 1.92724 -0.00008 0.00000 0.00123 0.00123 1.92846 A19 1.89360 -0.00003 0.00000 -0.00412 -0.00412 1.88948 A20 1.95691 -0.00002 0.00000 -0.00092 -0.00092 1.95598 A21 1.95298 -0.00001 0.00000 -0.00023 -0.00023 1.95276 A22 1.93551 0.00002 0.00000 0.00073 0.00073 1.93625 A23 2.22045 0.00004 0.00000 0.00218 0.00218 2.22263 A24 1.92484 -0.00008 0.00000 -0.00141 -0.00141 1.92343 A25 2.13643 0.00004 0.00000 -0.00089 -0.00089 2.13554 A26 2.03335 0.00004 0.00000 0.00166 0.00166 2.03501 A27 1.79383 0.00004 0.00000 0.00054 0.00054 1.79437 A28 1.93507 -0.00001 0.00000 0.00037 0.00037 1.93544 A29 1.87450 -0.00004 0.00000 0.00104 0.00104 1.87554 A30 1.95681 0.00000 0.00000 -0.00046 -0.00046 1.95635 A31 1.95327 0.00002 0.00000 0.00008 0.00008 1.95335 A32 1.94332 -0.00001 0.00000 -0.00133 -0.00133 1.94199 D1 0.58315 0.00001 0.00000 0.01749 0.01749 0.60064 D2 -2.66514 0.00014 0.00000 0.00954 0.00954 -2.65560 D3 -2.66939 0.00010 0.00000 0.00693 0.00693 -2.66246 D4 0.36551 0.00023 0.00000 -0.00102 -0.00102 0.36449 D5 0.65589 -0.00004 0.00000 -0.00763 -0.00763 0.64826 D6 -2.12473 -0.00005 0.00000 -0.00031 -0.00031 -2.12504 D7 -2.38034 -0.00012 0.00000 0.00238 0.00238 -2.37797 D8 1.12223 -0.00013 0.00000 0.00969 0.00969 1.13192 D9 1.04875 -0.00018 0.00000 -0.00129 -0.00129 1.04746 D10 -2.48425 -0.00016 0.00000 -0.00318 -0.00318 -2.48743 D11 -2.19465 -0.00007 0.00000 -0.00881 -0.00881 -2.20346 D12 0.55554 -0.00004 0.00000 -0.01070 -0.01070 0.54484 D13 -2.83543 0.00012 0.00000 0.00325 0.00325 -2.83218 D14 0.36361 0.00009 0.00000 0.00566 0.00566 0.36927 D15 0.64336 0.00012 0.00000 0.00982 0.00982 0.65318 D16 -2.44079 0.00009 0.00000 0.01224 0.01224 -2.42856 D17 0.45184 -0.00005 0.00000 -0.07267 -0.07267 0.37917 D18 -2.69614 -0.00008 0.00000 -0.07059 -0.07059 -2.76673 D19 -3.05130 -0.00003 0.00000 -0.07449 -0.07449 -3.12579 D20 0.08390 -0.00005 0.00000 -0.07241 -0.07241 0.01149 D21 -3.08358 0.00004 0.00000 0.00225 0.00225 -3.08132 D22 0.05224 0.00001 0.00000 0.00413 0.00413 0.05637 D23 -2.90672 0.00002 0.00000 0.04663 0.04663 -2.86009 D24 -0.81750 0.00002 0.00000 0.04800 0.04800 -0.76950 D25 1.30705 -0.00002 0.00000 0.04702 0.04702 1.35407 D26 -3.00419 0.00002 0.00000 -0.02711 -0.02711 -3.03130 D27 0.19158 -0.00001 0.00000 -0.02496 -0.02496 0.16662 D28 -2.79598 0.00001 0.00000 0.01905 0.01905 -2.77693 D29 -0.70198 0.00003 0.00000 0.01899 0.01899 -0.68299 D30 1.42470 -0.00002 0.00000 0.01825 0.01825 1.44296 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.165386 0.001800 NO RMS Displacement 0.040267 0.001200 NO Predicted change in Energy=-1.042968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052124 0.228507 -0.060235 2 1 0 -1.253533 0.932938 -0.212053 3 6 0 -3.267021 0.106686 -0.720678 4 1 0 -3.514403 0.287172 -1.753509 5 6 0 -2.150950 -0.707215 1.008366 6 6 0 -4.113622 -0.474781 0.263858 7 1 0 -1.815443 -0.428777 2.013598 8 1 0 -4.319572 0.017216 1.221538 9 6 0 -5.126183 -1.487046 -0.129672 10 8 0 -5.173156 -2.198885 -1.105791 11 8 0 -6.095176 -1.523045 0.848994 12 6 0 -7.150119 -2.510493 0.697217 13 1 0 -7.918550 -2.154604 1.391282 14 1 0 -7.508580 -2.532679 -0.337482 15 1 0 -6.752068 -3.486187 0.994410 16 6 0 -2.255040 -2.176632 0.835513 17 8 0 -2.631713 -2.987534 1.652192 18 8 0 -1.780669 -2.544190 -0.402351 19 6 0 -1.948128 -3.940491 -0.775905 20 1 0 -1.195769 -4.073972 -1.559432 21 1 0 -1.770825 -4.598232 0.081739 22 1 0 -2.967577 -4.057593 -1.162996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075648 0.000000 3 C 1.388165 2.235067 0.000000 4 H 2.238053 2.811518 1.077271 0.000000 5 C 1.423815 2.232685 2.213062 3.236629 0.000000 6 C 2.202141 3.223084 1.422726 2.238171 2.111966 7 H 2.188338 2.668996 3.141667 4.194061 1.095712 8 H 2.613217 3.506326 2.210899 3.093878 2.296337 9 C 3.521049 4.567332 2.519078 2.895259 3.279524 10 O 4.089775 5.096128 3.016176 3.058018 3.978500 11 O 4.498989 5.531652 3.621927 4.087823 4.030868 12 C 5.836558 6.888666 4.892699 5.201098 5.323562 13 H 6.496236 7.518381 5.586639 5.937044 5.958756 14 H 6.121596 7.152052 5.010380 5.090200 5.817888 15 H 6.082820 7.156682 5.291107 5.680825 5.375236 16 C 2.574536 3.430720 2.942683 3.789375 1.483206 17 O 3.689343 4.554656 3.950738 4.806417 2.417747 18 O 2.806882 3.522003 3.055769 3.584421 2.345572 19 C 4.231259 4.954867 4.257015 4.613249 3.698491 20 H 4.635975 5.185355 4.740411 4.943005 4.340623 21 H 4.837013 5.563069 5.001873 5.502306 4.017853 22 H 4.519380 5.361682 4.198396 4.418677 4.075134 6 7 8 9 10 6 C 0.000000 7 H 2.888829 0.000000 8 H 1.096187 2.664006 0.000000 9 C 1.484866 4.083447 2.176970 0.000000 10 O 2.443581 4.913055 3.325082 1.209020 0.000000 11 O 2.316851 4.568352 2.379909 1.377691 2.264523 12 C 3.681336 5.875812 3.830956 2.414023 2.693757 13 H 4.309335 6.372886 4.206930 3.249039 3.711405 14 H 4.015258 6.508901 4.370616 2.610048 2.481114 15 H 4.069849 5.895486 4.271119 2.811339 2.925911 16 C 2.584070 2.153166 3.037149 3.106537 3.504934 17 O 3.230705 2.710008 3.473162 3.413046 3.832411 18 O 3.188881 3.211385 3.955230 3.519143 3.481814 19 C 4.216826 4.486766 5.027621 4.066576 3.680058 20 H 4.979200 5.141788 5.850620 4.917779 4.420560 21 H 4.746021 4.595478 5.394220 4.580676 4.329313 22 H 4.023167 4.958474 4.911003 3.512128 2.884899 11 12 13 14 15 11 O 0.000000 12 C 1.452926 0.000000 13 H 2.004404 1.094929 0.000000 14 H 2.103520 1.095258 1.816491 0.000000 15 H 2.075230 1.094873 1.814195 1.804280 0.000000 16 C 3.895382 4.908400 5.690757 5.394662 4.686517 17 O 3.845183 4.642795 5.358405 5.286732 4.202220 18 O 4.606905 5.480984 6.406441 5.728291 5.249105 19 C 5.067776 5.592468 6.597881 5.752633 5.139868 20 H 6.025938 6.556769 7.588576 6.612136 6.143294 21 H 5.361479 5.802954 6.743941 6.112617 5.184823 22 H 4.500434 4.831932 5.887090 4.860817 4.393549 16 17 18 19 20 16 C 0.000000 17 O 1.210953 0.000000 18 O 1.375658 2.267593 0.000000 19 C 2.408747 2.696492 1.455074 0.000000 20 H 3.233839 3.681958 2.005287 1.094430 0.000000 21 H 2.582011 2.408692 2.110338 1.095268 1.816310 22 H 2.835447 3.030365 2.068265 1.096736 1.815692 21 22 21 H 0.000000 22 H 1.809384 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.670278 1.991304 -0.167738 2 1 0 2.480938 2.688489 -0.285131 3 6 0 0.493024 1.867214 -0.892774 4 1 0 0.304514 2.033938 -1.940237 5 6 0 1.505880 1.072097 0.907103 6 6 0 -0.410858 1.305575 0.051530 7 1 0 1.787101 1.363287 1.925292 8 1 0 -0.666126 1.812925 0.989113 9 6 0 -1.407079 0.293854 -0.382970 10 8 0 -1.404846 -0.432026 -1.349832 11 8 0 -2.429039 0.278280 0.540819 12 6 0 -3.480800 -0.704795 0.344966 13 1 0 -4.284013 -0.333970 0.990107 14 1 0 -3.781523 -0.740059 -0.707608 15 1 0 -3.106630 -1.678422 0.677825 16 6 0 1.401301 -0.399046 0.749932 17 8 0 0.974318 -1.195460 1.556045 18 8 0 1.940964 -0.787763 -0.454268 19 6 0 1.784745 -2.188374 -0.816380 20 1 0 2.578417 -2.338042 -1.554934 21 1 0 1.909670 -2.834450 0.059172 22 1 0 0.787520 -2.304909 -1.257733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2823352 0.7328616 0.6103992 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 428.7101432614 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.010495 0.001327 -0.002154 Ang= -1.24 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) = -0.150580550481 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093650 0.000355121 0.000474307 2 1 0.000070458 -0.000113375 -0.000146576 3 6 -0.000044196 -0.000477775 -0.000217145 4 1 -0.000027058 0.000140872 0.000033708 5 6 0.000166153 -0.000183245 -0.000102031 6 6 -0.000174882 0.000210324 -0.000047460 7 1 0.000073914 0.000004764 -0.000043483 8 1 -0.000074953 -0.000010605 -0.000000531 9 6 0.000063728 -0.000161208 0.000003991 10 8 -0.000009087 0.000083006 0.000045728 11 8 -0.000118790 0.000133946 0.000107412 12 6 0.000106596 -0.000088095 -0.000172312 13 1 0.000110552 0.000068984 0.000013720 14 1 -0.000010169 -0.000028593 0.000020857 15 1 -0.000028371 -0.000005745 0.000006682 16 6 0.000074640 0.000061204 0.000005612 17 8 -0.000091557 -0.000014982 -0.000009691 18 8 0.000049087 0.000026140 0.000023855 19 6 -0.000071948 0.000020652 -0.000000147 20 1 -0.000005470 0.000000330 0.000000341 21 1 0.000002705 -0.000003178 0.000002661 22 1 0.000032298 -0.000018542 0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477775 RMS 0.000125512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290375 RMS 0.000089237 Search for a saddle point. Step number 38 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 10 27 28 30 32 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11706 0.00031 0.00110 0.00321 0.00518 Eigenvalues --- 0.01586 0.01845 0.02699 0.02887 0.03532 Eigenvalues --- 0.04428 0.04872 0.05534 0.06014 0.06027 Eigenvalues --- 0.06052 0.06071 0.06540 0.07612 0.09110 Eigenvalues --- 0.09298 0.11024 0.11251 0.11394 0.11435 Eigenvalues --- 0.13282 0.13677 0.14030 0.14218 0.14387 Eigenvalues --- 0.14655 0.14948 0.15016 0.17612 0.18232 Eigenvalues --- 0.21495 0.21932 0.24358 0.25817 0.25885 Eigenvalues --- 0.25909 0.26231 0.26260 0.26593 0.27118 Eigenvalues --- 0.27692 0.27718 0.30835 0.34003 0.36221 Eigenvalues --- 0.36432 0.39222 0.40352 0.44263 0.50574 Eigenvalues --- 0.51238 0.70493 0.90854 0.91038 0.96698 Eigenvectors required to have negative eigenvalues: D6 D11 A3 D8 A5 1 0.34155 0.31302 -0.30498 0.30492 -0.29443 D9 D5 D12 D7 R2 1 0.28078 0.23425 0.21890 0.19762 -0.18787 RFO step: Lambda0=3.855151705D-07 Lambda=-6.58169247D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01309049 RMS(Int)= 0.00013139 Iteration 2 RMS(Cart)= 0.00014306 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03268 0.00000 0.00000 -0.00006 -0.00006 2.03262 R2 2.62325 0.00029 0.00000 0.00030 0.00030 2.62355 R3 2.69062 -0.00004 0.00000 0.00002 0.00002 2.69064 R4 2.03575 0.00000 0.00000 -0.00018 -0.00018 2.03557 R5 2.68856 -0.00002 0.00000 0.00015 0.00015 2.68871 R6 2.07060 -0.00002 0.00000 0.00000 0.00000 2.07060 R7 2.80285 -0.00007 0.00000 -0.00001 -0.00001 2.80284 R8 2.07149 0.00001 0.00000 -0.00011 -0.00011 2.07139 R9 2.80599 -0.00009 0.00000 0.00008 0.00008 2.80607 R10 2.28472 -0.00009 0.00000 -0.00007 -0.00007 2.28465 R11 2.60346 -0.00006 0.00000 0.00003 0.00003 2.60349 R12 2.74563 -0.00008 0.00000 0.00004 0.00004 2.74567 R13 2.06912 -0.00005 0.00000 -0.00002 -0.00002 2.06909 R14 2.06974 -0.00002 0.00000 -0.00010 -0.00010 2.06964 R15 2.06901 0.00000 0.00000 -0.00007 -0.00007 2.06894 R16 2.28837 0.00003 0.00000 0.00006 0.00006 2.28843 R17 2.59962 -0.00003 0.00000 -0.00019 -0.00019 2.59942 R18 2.74969 0.00000 0.00000 0.00015 0.00015 2.74985 R19 2.06817 0.00000 0.00000 -0.00003 -0.00003 2.06814 R20 2.06976 0.00000 0.00000 -0.00011 -0.00011 2.06965 R21 2.07253 -0.00003 0.00000 0.00006 0.00006 2.07259 A1 2.26540 -0.00012 0.00000 -0.00018 -0.00019 2.26521 A2 2.19920 -0.00005 0.00000 0.00078 0.00078 2.19998 A3 1.81178 0.00020 0.00000 -0.00009 -0.00009 1.81168 A4 2.26844 -0.00016 0.00000 -0.00013 -0.00013 2.26831 A5 1.80022 0.00028 0.00000 -0.00036 -0.00036 1.79986 A6 2.20842 -0.00011 0.00000 0.00079 0.00079 2.20921 A7 2.09473 -0.00003 0.00000 -0.00069 -0.00069 2.09404 A8 2.17547 0.00001 0.00000 0.00055 0.00055 2.17601 A9 1.96076 0.00002 0.00000 -0.00017 -0.00017 1.96059 A10 2.13286 0.00009 0.00000 0.00060 0.00060 2.13346 A11 2.09555 -0.00009 0.00000 -0.00042 -0.00042 2.09513 A12 1.99259 0.00001 0.00000 -0.00004 -0.00004 1.99255 A13 2.26770 -0.00003 0.00000 -0.00034 -0.00034 2.26736 A14 1.88512 0.00004 0.00000 0.00049 0.00049 1.88561 A15 2.13036 -0.00001 0.00000 -0.00015 -0.00015 2.13021 A16 2.04231 -0.00025 0.00000 -0.00109 -0.00109 2.04122 A17 1.79512 -0.00022 0.00000 -0.00148 -0.00148 1.79365 A18 1.92846 0.00008 0.00000 0.00105 0.00105 1.92951 A19 1.88948 0.00006 0.00000 -0.00005 -0.00005 1.88943 A20 1.95598 0.00005 0.00000 0.00043 0.00043 1.95641 A21 1.95276 0.00002 0.00000 0.00004 0.00004 1.95279 A22 1.93625 -0.00001 0.00000 -0.00005 -0.00005 1.93619 A23 2.22263 0.00001 0.00000 -0.00001 -0.00001 2.22263 A24 1.92343 -0.00001 0.00000 -0.00010 -0.00010 1.92333 A25 2.13554 0.00000 0.00000 0.00017 0.00017 2.13571 A26 2.03501 -0.00005 0.00000 -0.00063 -0.00063 2.03438 A27 1.79437 -0.00001 0.00000 -0.00036 -0.00036 1.79401 A28 1.93544 0.00000 0.00000 -0.00067 -0.00067 1.93477 A29 1.87554 0.00004 0.00000 0.00089 0.00089 1.87643 A30 1.95635 0.00000 0.00000 0.00019 0.00019 1.95654 A31 1.95335 -0.00001 0.00000 -0.00007 -0.00007 1.95328 A32 1.94199 -0.00001 0.00000 0.00000 0.00000 1.94199 D1 0.60064 -0.00013 0.00000 -0.00585 -0.00585 0.59479 D2 -2.65560 -0.00004 0.00000 -0.00292 -0.00292 -2.65852 D3 -2.66246 0.00013 0.00000 -0.00127 -0.00127 -2.66373 D4 0.36449 0.00022 0.00000 0.00167 0.00166 0.36616 D5 0.64826 0.00009 0.00000 0.00072 0.00072 0.64898 D6 -2.12504 0.00006 0.00000 0.00184 0.00184 -2.12320 D7 -2.37797 -0.00016 0.00000 -0.00355 -0.00355 -2.38152 D8 1.13192 -0.00018 0.00000 -0.00243 -0.00243 1.12949 D9 1.04746 0.00003 0.00000 0.00131 0.00131 1.04876 D10 -2.48743 0.00006 0.00000 0.00171 0.00171 -2.48572 D11 -2.20346 0.00011 0.00000 0.00403 0.00403 -2.19943 D12 0.54484 0.00014 0.00000 0.00443 0.00443 0.54927 D13 -2.83218 0.00008 0.00000 0.00639 0.00639 -2.82579 D14 0.36927 0.00002 0.00000 0.00511 0.00511 0.37438 D15 0.65318 0.00007 0.00000 0.00754 0.00754 0.66072 D16 -2.42856 0.00001 0.00000 0.00627 0.00627 -2.42229 D17 0.37917 -0.00003 0.00000 0.01752 0.01752 0.39669 D18 -2.76673 -0.00002 0.00000 0.01805 0.01805 -2.74869 D19 -3.12579 0.00002 0.00000 0.01804 0.01804 -3.10775 D20 0.01149 0.00003 0.00000 0.01857 0.01857 0.03006 D21 -3.08132 0.00005 0.00000 0.00342 0.00342 -3.07790 D22 0.05637 0.00006 0.00000 0.00390 0.00390 0.06027 D23 -2.86009 -0.00001 0.00000 0.00590 0.00590 -2.85419 D24 -0.76950 -0.00003 0.00000 0.00607 0.00607 -0.76342 D25 1.35407 0.00005 0.00000 0.00662 0.00662 1.36069 D26 -3.03130 0.00005 0.00000 0.00494 0.00494 -3.02636 D27 0.16662 -0.00001 0.00000 0.00374 0.00374 0.17036 D28 -2.77693 0.00000 0.00000 -0.01416 -0.01416 -2.79109 D29 -0.68299 -0.00001 0.00000 -0.01446 -0.01446 -0.69745 D30 1.44296 0.00001 0.00000 -0.01428 -0.01428 1.42868 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.042688 0.001800 NO RMS Displacement 0.013095 0.001200 NO Predicted change in Energy=-3.105871D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053588 0.229797 -0.058957 2 1 0 -1.255667 0.934285 -0.213787 3 6 0 -3.269424 0.105660 -0.717571 4 1 0 -3.519128 0.287963 -1.749426 5 6 0 -2.148216 -0.707738 1.008448 6 6 0 -4.113052 -0.477386 0.268694 7 1 0 -1.808501 -0.430337 2.012555 8 1 0 -4.319500 0.014354 1.226333 9 6 0 -5.122712 -1.493290 -0.123075 10 8 0 -5.159566 -2.217321 -1.090579 11 8 0 -6.103225 -1.515470 0.844490 12 6 0 -7.154611 -2.506941 0.694046 13 1 0 -7.933838 -2.137624 1.368771 14 1 0 -7.496440 -2.550166 -0.345548 15 1 0 -6.760843 -3.476123 1.017000 16 6 0 -2.251741 -2.177041 0.834356 17 8 0 -2.630888 -2.988480 1.649398 18 8 0 -1.775114 -2.543467 -0.402864 19 6 0 -1.947728 -3.938349 -0.779675 20 1 0 -1.203739 -4.069230 -1.571568 21 1 0 -1.761471 -4.598732 0.073958 22 1 0 -2.971229 -4.054201 -1.156396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075618 0.000000 3 C 1.388323 2.235092 0.000000 4 H 2.238052 2.810546 1.077177 0.000000 5 C 1.423825 2.233101 2.213112 3.236771 0.000000 6 C 2.202012 3.223391 1.422803 2.238596 2.112079 7 H 2.187922 2.669160 3.142479 4.194603 1.095714 8 H 2.613951 3.508174 2.211280 3.093638 2.298557 9 C 3.520322 4.566770 2.518877 2.896440 3.277967 10 O 4.086530 5.093310 3.017947 3.066197 3.969003 11 O 4.501303 5.533540 3.619188 4.081461 4.039977 12 C 5.837566 6.889393 4.890094 5.196035 5.329162 13 H 6.497725 7.519247 5.580493 5.924212 5.970581 14 H 6.118412 7.148846 5.005943 5.083784 5.816472 15 H 6.086853 7.160552 5.294139 5.685963 5.379625 16 C 2.574906 3.430906 2.941917 3.789253 1.483198 17 O 3.689045 4.555302 3.947654 4.803754 2.417763 18 O 2.808347 3.521411 3.057756 3.587730 2.345401 19 C 4.231321 4.953962 4.254966 4.612095 3.697895 20 H 4.635932 5.184730 4.735617 4.937387 4.341445 21 H 4.839183 5.563535 5.003173 5.503987 4.020284 22 H 4.516534 5.358793 4.193558 4.416590 4.069732 6 7 8 9 10 6 C 0.000000 7 H 2.890367 0.000000 8 H 1.096130 2.668522 0.000000 9 C 1.484910 4.083477 2.176935 0.000000 10 O 2.443397 4.904323 3.324780 1.208984 0.000000 11 O 2.317315 4.581108 2.380723 1.377708 2.264415 12 C 3.681181 5.884865 3.831202 2.413252 2.692391 13 H 4.308708 6.391326 4.208888 3.247029 3.708280 14 H 4.015099 6.512064 4.374988 2.607885 2.475245 15 H 4.069789 5.898613 4.264670 2.813338 2.930966 16 C 2.583269 2.153042 3.038335 3.102686 3.487469 17 O 3.226259 2.711512 3.470937 3.403886 3.807410 18 O 3.191494 3.209467 3.958614 3.519597 3.468982 19 C 4.214970 4.485764 5.027248 4.060783 3.657116 20 H 4.975139 5.143268 5.849091 4.908354 4.394255 21 H 4.749037 4.597379 5.399263 4.580451 4.309793 22 H 4.015999 4.952432 4.903914 3.500699 2.857845 11 12 13 14 15 11 O 0.000000 12 C 1.452949 0.000000 13 H 2.003270 1.094917 0.000000 14 H 2.104242 1.095204 1.816700 0.000000 15 H 2.075182 1.094836 1.814178 1.804172 0.000000 16 C 3.907903 4.915959 5.707309 5.388716 4.696059 17 O 3.856781 4.648510 5.378103 5.276886 4.206454 18 O 4.620088 5.490312 6.421315 5.721617 5.267196 19 C 5.077047 5.597536 6.609988 5.736176 5.158272 20 H 6.030255 6.556418 7.594137 6.588532 6.159047 21 H 5.380618 5.817736 6.769912 6.104300 5.209923 22 H 4.500899 4.828957 5.888737 4.837058 4.406699 16 17 18 19 20 16 C 0.000000 17 O 1.210983 0.000000 18 O 1.375556 2.267634 0.000000 19 C 2.408262 2.696174 1.455156 0.000000 20 H 3.235298 3.685023 2.005066 1.094415 0.000000 21 H 2.585181 2.414707 2.109896 1.095211 1.816368 22 H 2.829220 3.020608 2.069015 1.096765 1.815658 21 22 21 H 0.000000 22 H 1.809364 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.667012 1.993665 -0.175311 2 1 0 2.476970 2.690675 -0.298187 3 6 0 0.489541 1.863300 -0.899196 4 1 0 0.299718 2.026812 -1.946832 5 6 0 1.506140 1.077632 0.902780 6 6 0 -0.412229 1.304155 0.048716 7 1 0 1.790387 1.372702 1.919011 8 1 0 -0.669242 1.815571 0.983542 9 6 0 -1.404732 0.286289 -0.380054 10 8 0 -1.391580 -0.456245 -1.334052 11 8 0 -2.438461 0.288272 0.530703 12 6 0 -3.486096 -0.700238 0.339998 13 1 0 -4.299777 -0.313633 0.962336 14 1 0 -3.768926 -0.761860 -0.716261 15 1 0 -3.117514 -1.665060 0.703221 16 6 0 1.403060 -0.394202 0.751272 17 8 0 0.973206 -1.187543 1.558933 18 8 0 1.946424 -0.787239 -0.449740 19 6 0 1.786302 -2.188244 -0.808941 20 1 0 2.572971 -2.338554 -1.554798 21 1 0 1.919740 -2.832868 0.066354 22 1 0 0.784985 -2.305875 -1.240707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2855047 0.7329061 0.6097732 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 428.7711592929 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002580 0.000561 -0.000420 Ang= 0.31 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) = -0.150583560725 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161645 0.000031280 0.000125684 2 1 0.000034379 -0.000056517 -0.000036261 3 6 0.000059477 -0.000174154 0.000065355 4 1 -0.000031962 0.000054185 0.000021358 5 6 0.000235658 0.000003458 -0.000037194 6 6 -0.000106483 0.000087306 -0.000110137 7 1 -0.000020937 0.000016123 0.000000545 8 1 0.000004680 0.000006855 -0.000016196 9 6 0.000027873 0.000022606 0.000023060 10 8 0.000011073 -0.000017281 -0.000029586 11 8 0.000042009 -0.000043387 -0.000025139 12 6 -0.000030877 0.000023059 0.000041973 13 1 -0.000026840 -0.000019967 -0.000001921 14 1 -0.000000532 0.000010458 -0.000005418 15 1 0.000011457 -0.000002610 0.000001119 16 6 -0.000026941 0.000033822 -0.000017491 17 8 -0.000033335 0.000004745 -0.000001552 18 8 0.000031723 0.000010380 -0.000012651 19 6 -0.000009009 -0.000005866 0.000016089 20 1 0.000000587 0.000010566 0.000004972 21 1 -0.000004320 -0.000001061 -0.000000359 22 1 -0.000006034 0.000006001 -0.000006250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235658 RMS 0.000054699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177497 RMS 0.000041198 Search for a saddle point. Step number 39 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 10 27 28 30 32 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12140 0.00024 0.00120 0.00357 0.00515 Eigenvalues --- 0.01585 0.01830 0.02683 0.02888 0.03574 Eigenvalues --- 0.04505 0.04873 0.05535 0.06014 0.06027 Eigenvalues --- 0.06052 0.06072 0.06581 0.07592 0.09116 Eigenvalues --- 0.09294 0.11021 0.11237 0.11394 0.11434 Eigenvalues --- 0.13280 0.13669 0.14019 0.14222 0.14387 Eigenvalues --- 0.14655 0.14949 0.15016 0.17612 0.18231 Eigenvalues --- 0.21494 0.21931 0.24357 0.25806 0.25885 Eigenvalues --- 0.25909 0.26231 0.26260 0.26592 0.27118 Eigenvalues --- 0.27692 0.27718 0.30835 0.33795 0.36221 Eigenvalues --- 0.36429 0.39225 0.40347 0.44231 0.50569 Eigenvalues --- 0.51238 0.70493 0.90855 0.91038 0.96691 Eigenvectors required to have negative eigenvalues: D6 A3 D8 D11 A5 1 -0.33440 0.31150 -0.30666 -0.30611 0.29950 D9 D5 D12 D7 R2 1 -0.28071 -0.23224 -0.21219 -0.20450 0.19209 RFO step: Lambda0=2.665051207D-07 Lambda=-8.69072788D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00223589 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03262 -0.00001 0.00000 0.00001 0.00001 2.03263 R2 2.62355 0.00006 0.00000 -0.00031 -0.00031 2.62324 R3 2.69064 -0.00010 0.00000 0.00006 0.00006 2.69070 R4 2.03557 0.00000 0.00000 0.00001 0.00001 2.03558 R5 2.68871 -0.00007 0.00000 0.00009 0.00009 2.68880 R6 2.07060 0.00000 0.00000 -0.00007 -0.00007 2.07053 R7 2.80284 -0.00005 0.00000 -0.00004 -0.00004 2.80280 R8 2.07139 -0.00001 0.00000 -0.00003 -0.00003 2.07135 R9 2.80607 -0.00001 0.00000 -0.00002 -0.00002 2.80605 R10 2.28465 0.00003 0.00000 0.00003 0.00003 2.28468 R11 2.60349 0.00001 0.00000 -0.00005 -0.00005 2.60344 R12 2.74567 0.00002 0.00000 0.00001 0.00001 2.74568 R13 2.06909 0.00001 0.00000 0.00000 0.00000 2.06910 R14 2.06964 0.00000 0.00000 -0.00001 -0.00001 2.06963 R15 2.06894 0.00001 0.00000 0.00004 0.00004 2.06898 R16 2.28843 0.00001 0.00000 0.00002 0.00002 2.28844 R17 2.59942 0.00000 0.00000 0.00001 0.00001 2.59943 R18 2.74985 -0.00001 0.00000 0.00002 0.00002 2.74986 R19 2.06814 0.00000 0.00000 -0.00001 -0.00001 2.06814 R20 2.06965 0.00000 0.00000 -0.00003 -0.00003 2.06962 R21 2.07259 0.00001 0.00000 0.00004 0.00004 2.07262 A1 2.26521 -0.00004 0.00000 0.00013 0.00013 2.26534 A2 2.19998 -0.00007 0.00000 -0.00014 -0.00014 2.19984 A3 1.81168 0.00012 0.00000 0.00009 0.00009 1.81177 A4 2.26831 -0.00007 0.00000 0.00014 0.00014 2.26845 A5 1.79986 0.00018 0.00000 0.00008 0.00008 1.79994 A6 2.20921 -0.00010 0.00000 -0.00018 -0.00018 2.20903 A7 2.09404 0.00002 0.00000 0.00019 0.00019 2.09422 A8 2.17601 -0.00006 0.00000 -0.00026 -0.00026 2.17575 A9 1.96059 0.00005 0.00000 0.00031 0.00031 1.96091 A10 2.13346 -0.00001 0.00000 -0.00018 -0.00018 2.13328 A11 2.09513 0.00000 0.00000 0.00009 0.00009 2.09522 A12 1.99255 0.00002 0.00000 0.00016 0.00016 1.99270 A13 2.26736 -0.00001 0.00000 -0.00003 -0.00003 2.26733 A14 1.88561 0.00000 0.00000 -0.00003 -0.00003 1.88558 A15 2.13021 0.00002 0.00000 0.00006 0.00006 2.13027 A16 2.04122 0.00007 0.00000 0.00018 0.00018 2.04141 A17 1.79365 0.00006 0.00000 0.00023 0.00023 1.79388 A18 1.92951 -0.00002 0.00000 -0.00041 -0.00041 1.92910 A19 1.88943 -0.00002 0.00000 0.00024 0.00024 1.88967 A20 1.95641 -0.00001 0.00000 -0.00007 -0.00007 1.95634 A21 1.95279 -0.00001 0.00000 0.00000 0.00000 1.95279 A22 1.93619 0.00001 0.00000 0.00002 0.00002 1.93621 A23 2.22263 0.00000 0.00000 -0.00001 -0.00001 2.22261 A24 1.92333 -0.00001 0.00000 0.00000 0.00000 1.92333 A25 2.13571 0.00001 0.00000 0.00002 0.00002 2.13574 A26 2.03438 -0.00003 0.00000 -0.00016 -0.00016 2.03422 A27 1.79401 -0.00002 0.00000 -0.00016 -0.00016 1.79385 A28 1.93477 0.00001 0.00000 -0.00005 -0.00005 1.93473 A29 1.87643 -0.00001 0.00000 0.00008 0.00008 1.87652 A30 1.95654 0.00001 0.00000 0.00007 0.00007 1.95662 A31 1.95328 0.00000 0.00000 0.00001 0.00001 1.95329 A32 1.94199 0.00000 0.00000 0.00003 0.00003 1.94202 D1 0.59479 -0.00006 0.00000 -0.00153 -0.00153 0.59326 D2 -2.65852 -0.00004 0.00000 -0.00115 -0.00115 -2.65966 D3 -2.66373 0.00001 0.00000 -0.00081 -0.00081 -2.66454 D4 0.36616 0.00003 0.00000 -0.00043 -0.00043 0.36573 D5 0.64898 0.00005 0.00000 0.00110 0.00110 0.65008 D6 -2.12320 -0.00002 0.00000 0.00022 0.00022 -2.12298 D7 -2.38152 -0.00002 0.00000 0.00039 0.00039 -2.38112 D8 1.12949 -0.00009 0.00000 -0.00049 -0.00049 1.12900 D9 1.04876 -0.00001 0.00000 0.00048 0.00048 1.04924 D10 -2.48572 0.00003 0.00000 0.00071 0.00071 -2.48501 D11 -2.19943 0.00002 0.00000 0.00087 0.00087 -2.19856 D12 0.54927 0.00005 0.00000 0.00110 0.00110 0.55038 D13 -2.82579 0.00006 0.00000 0.00152 0.00152 -2.82427 D14 0.37438 0.00004 0.00000 0.00137 0.00137 0.37575 D15 0.66072 0.00001 0.00000 0.00071 0.00071 0.66144 D16 -2.42229 -0.00002 0.00000 0.00056 0.00056 -2.42173 D17 0.39669 -0.00002 0.00000 0.00051 0.00051 0.39719 D18 -2.74869 -0.00004 0.00000 0.00008 0.00008 -2.74861 D19 -3.10775 0.00001 0.00000 0.00065 0.00065 -3.10710 D20 0.03006 -0.00001 0.00000 0.00022 0.00022 0.03028 D21 -3.07790 0.00000 0.00000 -0.00056 -0.00056 -3.07846 D22 0.06027 -0.00002 0.00000 -0.00095 -0.00095 0.05932 D23 -2.85419 0.00000 0.00000 -0.00519 -0.00519 -2.85938 D24 -0.76342 0.00000 0.00000 -0.00534 -0.00534 -0.76877 D25 1.36069 -0.00002 0.00000 -0.00542 -0.00542 1.35528 D26 -3.02636 0.00003 0.00000 0.00079 0.00079 -3.02557 D27 0.17036 0.00001 0.00000 0.00064 0.00064 0.17101 D28 -2.79109 0.00000 0.00000 -0.00204 -0.00204 -2.79313 D29 -0.69745 0.00001 0.00000 -0.00207 -0.00207 -0.69952 D30 1.42868 0.00001 0.00000 -0.00201 -0.00201 1.42667 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.010254 0.001800 NO RMS Displacement 0.002236 0.001200 NO Predicted change in Energy=-3.012842D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053324 0.229903 -0.059251 2 1 0 -1.254944 0.933765 -0.214600 3 6 0 -3.269019 0.105768 -0.717780 4 1 0 -3.518949 0.288346 -1.749535 5 6 0 -2.148043 -0.707222 1.008549 6 6 0 -4.112745 -0.477330 0.268443 7 1 0 -1.808666 -0.429540 2.012652 8 1 0 -4.319482 0.014725 1.225838 9 6 0 -5.121805 -1.493878 -0.123162 10 8 0 -5.157764 -2.218681 -1.090141 11 8 0 -6.102599 -1.515990 0.844079 12 6 0 -7.154012 -2.507440 0.693644 13 1 0 -7.931299 -2.141093 1.372219 14 1 0 -7.499113 -2.546720 -0.345021 15 1 0 -6.758857 -3.477743 1.011573 16 6 0 -2.252343 -2.176470 0.834639 17 8 0 -2.632994 -2.987481 1.649418 18 8 0 -1.774690 -2.543447 -0.402025 19 6 0 -1.948839 -3.938114 -0.778960 20 1 0 -1.205525 -4.069352 -1.571422 21 1 0 -1.762490 -4.598774 0.074421 22 1 0 -2.972721 -4.053068 -1.154977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075624 0.000000 3 C 1.388158 2.235010 0.000000 4 H 2.237975 2.810393 1.077181 0.000000 5 C 1.423858 2.233060 2.213087 3.236907 0.000000 6 C 2.201993 3.223592 1.422853 2.238546 2.112028 7 H 2.188037 2.669431 3.142363 4.194578 1.095676 8 H 2.614043 3.508687 2.211201 3.093310 2.298601 9 C 3.520097 4.566665 2.518979 2.896647 3.277630 10 O 4.086055 5.092788 3.018124 3.066871 3.968303 11 O 4.501196 5.533702 3.619209 4.081386 4.039761 12 C 5.837543 6.889543 4.890209 5.196078 5.329135 13 H 6.497793 7.519738 5.581517 5.925905 5.969446 14 H 6.119470 7.149855 5.006829 5.084482 5.818063 15 H 6.085667 7.159467 5.292559 5.683674 5.379164 16 C 2.574739 3.430637 2.941469 3.789138 1.483176 17 O 3.688785 4.555190 3.946688 4.803004 2.417741 18 O 2.808310 3.520833 3.057950 3.588492 2.345386 19 C 4.230989 4.953302 4.254363 4.611966 3.697775 20 H 4.635626 5.184071 4.734801 4.936921 4.341487 21 H 4.839274 5.563283 5.002991 5.504171 4.020624 22 H 4.515501 5.357571 4.192236 4.415851 4.068860 6 7 8 9 10 6 C 0.000000 7 H 2.890213 0.000000 8 H 1.096112 2.668453 0.000000 9 C 1.484900 4.083064 2.177018 0.000000 10 O 2.443383 4.903551 3.324842 1.209000 0.000000 11 O 2.317259 4.580807 2.380826 1.377679 2.264441 12 C 3.681229 5.884741 3.831332 2.413367 2.692633 13 H 4.309035 6.389538 4.208824 3.247815 3.709681 14 H 4.015744 6.513237 4.374774 2.609461 2.478856 15 H 4.068985 5.898991 4.265419 2.811278 2.926763 16 C 2.582393 2.153214 3.037669 3.101149 3.485403 17 O 3.224534 2.711922 3.469424 3.401040 3.804038 18 O 3.191375 3.209427 3.958554 3.518884 3.467589 19 C 4.213855 4.485849 5.026341 4.058581 3.653832 20 H 4.973898 5.143695 5.848169 4.905892 4.390537 21 H 4.748436 4.597976 5.398920 4.578691 4.306847 22 H 4.013936 4.951652 4.901937 3.497522 2.853699 11 12 13 14 15 11 O 0.000000 12 C 1.452953 0.000000 13 H 2.003455 1.094920 0.000000 14 H 2.103953 1.095200 1.816654 0.000000 15 H 2.075381 1.094859 1.814199 1.804198 0.000000 16 C 3.906506 4.914853 5.704453 5.390480 4.693963 17 O 3.853831 4.645810 5.372639 5.277421 4.203564 18 O 4.619441 5.489890 6.419787 5.724708 5.264323 19 C 5.074905 5.595464 6.606564 5.738451 5.153079 20 H 6.027905 6.553975 7.590734 6.590275 6.153159 21 H 5.378891 5.815980 6.765994 6.107020 5.205636 22 H 4.497680 4.825926 5.884714 4.838733 4.399973 16 17 18 19 20 16 C 0.000000 17 O 1.210991 0.000000 18 O 1.375559 2.267657 0.000000 19 C 2.408155 2.696070 1.455165 0.000000 20 H 3.235423 3.685366 2.004950 1.094411 0.000000 21 H 2.585622 2.415503 2.109861 1.095197 1.816397 22 H 2.828274 3.019192 2.069099 1.096785 1.815675 21 22 21 H 0.000000 22 H 1.809384 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.668693 1.992544 -0.175629 2 1 0 2.479664 2.688303 -0.298968 3 6 0 0.491277 1.863067 -0.899446 4 1 0 0.301372 2.026997 -1.947006 5 6 0 1.506996 1.077054 0.902844 6 6 0 -0.411032 1.304554 0.048400 7 1 0 1.791107 1.372196 1.919052 8 1 0 -0.667953 1.816478 0.982952 9 6 0 -1.403708 0.286790 -0.380179 10 8 0 -1.390236 -0.456524 -1.333585 11 8 0 -2.437717 0.289620 0.530215 12 6 0 -3.486121 -0.698079 0.339494 13 1 0 -4.297825 -0.313765 0.965824 14 1 0 -3.772263 -0.755509 -0.716103 15 1 0 -3.116614 -1.664406 0.697814 16 6 0 1.402026 -0.394640 0.751475 17 8 0 0.970072 -1.187222 1.558773 18 8 0 1.946110 -0.788637 -0.448900 19 6 0 1.783416 -2.189300 -0.808315 20 1 0 2.569344 -2.340569 -1.554754 21 1 0 1.916451 -2.834302 0.066744 22 1 0 0.781606 -2.305262 -1.239439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2857111 0.7333248 0.6100275 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 428.8087578587 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000098 0.000092 0.000355 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) = -0.150583993498 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051100 0.000059402 0.000118595 2 1 0.000027447 -0.000041369 -0.000031596 3 6 -0.000009143 -0.000146259 -0.000010914 4 1 -0.000021413 0.000048748 0.000015265 5 6 0.000127691 -0.000018944 -0.000039018 6 6 -0.000068851 0.000082007 -0.000047192 7 1 -0.000011657 0.000013183 0.000000055 8 1 -0.000016703 0.000012069 -0.000011472 9 6 0.000022569 -0.000021974 0.000011712 10 8 -0.000005885 0.000005543 -0.000014361 11 8 0.000001267 -0.000002748 0.000007365 12 6 0.000003908 -0.000003804 -0.000005617 13 1 0.000003773 0.000001204 0.000001908 14 1 -0.000000066 0.000000385 0.000001475 15 1 -0.000001068 -0.000000304 -0.000000972 16 6 0.000011555 0.000003052 0.000008993 17 8 -0.000020163 0.000000187 -0.000003800 18 8 0.000019832 0.000004894 -0.000000392 19 6 -0.000005365 -0.000001520 0.000003056 20 1 0.000001754 0.000001276 0.000002374 21 1 -0.000004079 0.000000173 0.000000446 22 1 -0.000004305 0.000004801 -0.000005909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146259 RMS 0.000035639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131338 RMS 0.000029943 Search for a saddle point. Step number 40 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 10 27 28 30 32 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12258 0.00051 0.00179 0.00307 0.00512 Eigenvalues --- 0.01586 0.01823 0.02661 0.02870 0.03533 Eigenvalues --- 0.04331 0.04862 0.05536 0.06014 0.06027 Eigenvalues --- 0.06052 0.06070 0.06592 0.07451 0.09120 Eigenvalues --- 0.09284 0.11016 0.11228 0.11393 0.11433 Eigenvalues --- 0.13278 0.13626 0.14006 0.14223 0.14387 Eigenvalues --- 0.14655 0.14949 0.15015 0.17613 0.18228 Eigenvalues --- 0.21494 0.21928 0.24349 0.25778 0.25885 Eigenvalues --- 0.25909 0.26230 0.26258 0.26592 0.27107 Eigenvalues --- 0.27692 0.27718 0.30819 0.33463 0.36220 Eigenvalues --- 0.36427 0.39218 0.40335 0.44178 0.50566 Eigenvalues --- 0.51235 0.70490 0.90853 0.91037 0.96631 Eigenvectors required to have negative eigenvalues: D6 A3 D8 A5 D11 1 -0.33273 0.31584 -0.31395 0.30255 -0.29913 D9 D5 D7 D12 R2 1 -0.27970 -0.22614 -0.20735 -0.20279 0.19303 RFO step: Lambda0=1.048996789D-07 Lambda=-8.11276701D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00696489 RMS(Int)= 0.00005478 Iteration 2 RMS(Cart)= 0.00005647 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03263 0.00000 0.00000 0.00000 0.00000 2.03263 R2 2.62324 0.00011 0.00000 0.00015 0.00015 2.62339 R3 2.69070 -0.00004 0.00000 -0.00005 -0.00005 2.69065 R4 2.03558 0.00000 0.00000 0.00001 0.00001 2.03559 R5 2.68880 -0.00003 0.00000 -0.00005 -0.00005 2.68875 R6 2.07053 0.00000 0.00000 0.00000 0.00000 2.07053 R7 2.80280 -0.00001 0.00000 -0.00006 -0.00006 2.80274 R8 2.07135 0.00000 0.00000 -0.00004 -0.00004 2.07131 R9 2.80605 0.00000 0.00000 -0.00006 -0.00006 2.80599 R10 2.28468 0.00001 0.00000 0.00002 0.00002 2.28470 R11 2.60344 0.00000 0.00000 0.00001 0.00001 2.60345 R12 2.74568 0.00000 0.00000 0.00000 0.00000 2.74568 R13 2.06910 0.00000 0.00000 0.00003 0.00003 2.06913 R14 2.06963 0.00000 0.00000 -0.00013 -0.00013 2.06950 R15 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 R16 2.28844 0.00000 0.00000 -0.00003 -0.00003 2.28842 R17 2.59943 0.00000 0.00000 0.00008 0.00008 2.59951 R18 2.74986 0.00000 0.00000 -0.00001 -0.00001 2.74985 R19 2.06814 0.00000 0.00000 0.00001 0.00001 2.06815 R20 2.06962 0.00000 0.00000 -0.00001 -0.00001 2.06961 R21 2.07262 0.00001 0.00000 0.00001 0.00001 2.07263 A1 2.26534 -0.00005 0.00000 0.00007 0.00007 2.26541 A2 2.19984 -0.00006 0.00000 -0.00007 -0.00007 2.19977 A3 1.81177 0.00011 0.00000 0.00010 0.00010 1.81187 A4 2.26845 -0.00006 0.00000 0.00006 0.00006 2.26852 A5 1.79994 0.00013 0.00000 0.00014 0.00014 1.80008 A6 2.20903 -0.00007 0.00000 -0.00012 -0.00012 2.20891 A7 2.09422 0.00000 0.00000 0.00003 0.00003 2.09425 A8 2.17575 -0.00001 0.00000 -0.00015 -0.00015 2.17560 A9 1.96091 0.00002 0.00000 0.00027 0.00027 1.96118 A10 2.13328 0.00001 0.00000 0.00000 0.00000 2.13328 A11 2.09522 -0.00001 0.00000 -0.00001 -0.00001 2.09521 A12 1.99270 0.00001 0.00000 0.00013 0.00013 1.99284 A13 2.26733 0.00000 0.00000 -0.00002 -0.00002 2.26730 A14 1.88558 0.00000 0.00000 0.00011 0.00011 1.88570 A15 2.13027 0.00000 0.00000 -0.00009 -0.00009 2.13018 A16 2.04141 -0.00001 0.00000 -0.00034 -0.00034 2.04106 A17 1.79388 -0.00001 0.00000 -0.00046 -0.00046 1.79342 A18 1.92910 0.00000 0.00000 -0.00074 -0.00074 1.92836 A19 1.88967 0.00000 0.00000 0.00112 0.00112 1.89079 A20 1.95634 0.00000 0.00000 0.00018 0.00018 1.95652 A21 1.95279 0.00000 0.00000 -0.00004 -0.00004 1.95276 A22 1.93621 0.00000 0.00000 -0.00006 -0.00006 1.93615 A23 2.22261 0.00001 0.00000 0.00024 0.00024 2.22285 A24 1.92333 -0.00001 0.00000 -0.00020 -0.00020 1.92313 A25 2.13574 0.00001 0.00000 -0.00003 -0.00003 2.13570 A26 2.03422 -0.00001 0.00000 -0.00006 -0.00006 2.03416 A27 1.79385 0.00000 0.00000 -0.00006 -0.00006 1.79380 A28 1.93473 0.00000 0.00000 -0.00007 -0.00007 1.93466 A29 1.87652 -0.00001 0.00000 0.00011 0.00011 1.87663 A30 1.95662 0.00000 0.00000 0.00001 0.00001 1.95663 A31 1.95329 0.00000 0.00000 -0.00006 -0.00006 1.95322 A32 1.94202 0.00000 0.00000 0.00005 0.00005 1.94207 D1 0.59326 -0.00004 0.00000 -0.00171 -0.00171 0.59155 D2 -2.65966 0.00000 0.00000 -0.00093 -0.00093 -2.66060 D3 -2.66454 0.00002 0.00000 -0.00077 -0.00077 -2.66531 D4 0.36573 0.00006 0.00000 0.00000 0.00000 0.36574 D5 0.65008 0.00004 0.00000 0.00120 0.00120 0.65128 D6 -2.12298 0.00002 0.00000 0.00064 0.00064 -2.12234 D7 -2.38112 -0.00001 0.00000 0.00030 0.00030 -2.38082 D8 1.12900 -0.00004 0.00000 -0.00026 -0.00026 1.12875 D9 1.04924 0.00000 0.00000 0.00016 0.00016 1.04940 D10 -2.48501 0.00001 0.00000 0.00058 0.00058 -2.48443 D11 -2.19856 0.00003 0.00000 0.00091 0.00091 -2.19764 D12 0.55038 0.00005 0.00000 0.00133 0.00133 0.55171 D13 -2.82427 0.00004 0.00000 0.00155 0.00155 -2.82272 D14 0.37575 0.00002 0.00000 0.00152 0.00152 0.37726 D15 0.66144 0.00001 0.00000 0.00107 0.00107 0.66250 D16 -2.42173 0.00000 0.00000 0.00103 0.00103 -2.42070 D17 0.39719 -0.00002 0.00000 -0.00338 -0.00338 0.39382 D18 -2.74861 -0.00002 0.00000 -0.00363 -0.00363 -2.75224 D19 -3.10710 -0.00001 0.00000 -0.00302 -0.00302 -3.11012 D20 0.03028 -0.00001 0.00000 -0.00327 -0.00327 0.02700 D21 -3.07846 0.00000 0.00000 0.00013 0.00013 -3.07833 D22 0.05932 0.00000 0.00000 -0.00009 -0.00009 0.05922 D23 -2.85938 0.00000 0.00000 -0.01516 -0.01516 -2.87454 D24 -0.76877 0.00000 0.00000 -0.01557 -0.01557 -0.78433 D25 1.35528 0.00000 0.00000 -0.01538 -0.01538 1.33990 D26 -3.02557 0.00003 0.00000 0.00107 0.00107 -3.02450 D27 0.17101 0.00002 0.00000 0.00102 0.00102 0.17203 D28 -2.79313 0.00001 0.00000 -0.00183 -0.00183 -2.79496 D29 -0.69952 0.00001 0.00000 -0.00188 -0.00188 -0.70139 D30 1.42667 0.00001 0.00000 -0.00178 -0.00178 1.42489 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.033102 0.001800 NO RMS Displacement 0.006966 0.001200 NO Predicted change in Energy=-3.531883D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052630 0.229575 -0.059852 2 1 0 -1.253307 0.932253 -0.215712 3 6 0 -3.268036 0.105697 -0.719127 4 1 0 -3.517357 0.288169 -1.751055 5 6 0 -2.148559 -0.706537 1.008691 6 6 0 -4.112950 -0.475989 0.266873 7 1 0 -1.809880 -0.428113 2.012823 8 1 0 -4.320208 0.017041 1.223627 9 6 0 -5.121906 -1.492643 -0.124609 10 8 0 -5.158660 -2.216346 -1.092395 11 8 0 -6.101361 -1.516776 0.843948 12 6 0 -7.151980 -2.509025 0.693254 13 1 0 -7.922029 -2.152780 1.385352 14 1 0 -7.508649 -2.535423 -0.341834 15 1 0 -6.751812 -3.482727 0.994057 16 6 0 -2.253961 -2.175791 0.835776 17 8 0 -2.636970 -2.985965 1.650263 18 8 0 -1.774200 -2.543987 -0.399754 19 6 0 -1.950135 -3.938433 -0.776652 20 1 0 -1.206602 -4.070730 -1.568741 21 1 0 -1.765071 -4.599221 0.076899 22 1 0 -2.973961 -4.052085 -1.153225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075623 0.000000 3 C 1.388237 2.235118 0.000000 4 H 2.238086 2.810346 1.077187 0.000000 5 C 1.423830 2.232996 2.213212 3.237166 0.000000 6 C 2.202156 3.223909 1.422827 2.238460 2.112411 7 H 2.188026 2.669595 3.142407 4.194677 1.095675 8 H 2.614268 3.509300 2.211158 3.093026 2.299092 9 C 3.520040 4.566670 2.518924 2.896756 3.277670 10 O 4.086086 5.092546 3.017561 3.065991 3.969231 11 O 4.500980 5.533917 3.619855 4.082762 4.038350 12 C 5.836992 6.889336 4.890462 5.197060 5.327541 13 H 6.497236 7.520151 5.584729 5.932657 5.963761 14 H 6.123143 7.153320 5.010057 5.088122 5.822311 15 H 6.080643 7.154659 5.286632 5.676001 5.375629 16 C 2.574582 3.430288 2.941303 3.789323 1.483144 17 O 3.688583 4.555087 3.945964 4.802499 2.417841 18 O 2.808149 3.519864 3.058491 3.589668 2.345225 19 C 4.230437 4.952151 4.253841 4.611920 3.697563 20 H 4.635205 5.182925 4.734332 4.936884 4.341455 21 H 4.839283 5.562799 5.002881 5.504408 4.020981 22 H 4.514081 5.355671 4.190713 4.414803 4.067907 6 7 8 9 10 6 C 0.000000 7 H 2.890461 0.000000 8 H 1.096089 2.668846 0.000000 9 C 1.484868 4.083057 2.177063 0.000000 10 O 2.443350 4.904537 3.324903 1.209011 0.000000 11 O 2.317332 4.579111 2.381020 1.377685 2.264400 12 C 3.681133 5.882983 3.831611 2.413117 2.692124 13 H 4.309490 6.381736 4.208015 3.249069 3.712072 14 H 4.017781 6.516221 4.374003 2.613641 2.487489 15 H 4.066062 5.898410 4.267760 2.805074 2.914642 16 C 2.582406 2.153376 3.037815 3.100667 3.486655 17 O 3.223704 2.712589 3.468913 3.399277 3.804393 18 O 3.192297 3.209162 3.959341 3.519683 3.470111 19 C 4.213696 4.485888 5.026344 4.057978 3.655122 20 H 4.973781 5.143948 5.848224 4.905268 4.391401 21 H 4.748649 4.598691 5.399406 4.578185 4.308339 22 H 4.012784 4.950972 4.900979 3.496064 2.854216 11 12 13 14 15 11 O 0.000000 12 C 1.452952 0.000000 13 H 2.003110 1.094936 0.000000 14 H 2.103374 1.095133 1.816720 0.000000 15 H 2.076195 1.094857 1.814188 1.804104 0.000000 16 C 3.903441 4.911410 5.694695 5.397022 4.686555 17 O 3.848463 4.639898 5.356885 5.282489 4.196344 18 O 4.618038 5.487842 6.413692 5.734748 5.253624 19 C 5.071829 5.591335 6.597449 5.749312 5.138013 20 H 6.025148 6.550043 7.583017 6.601383 6.137021 21 H 5.375243 5.810990 6.753166 6.117457 5.191851 22 H 4.494121 4.821448 5.876658 4.849949 4.382595 16 17 18 19 20 16 C 0.000000 17 O 1.210977 0.000000 18 O 1.375599 2.267661 0.000000 19 C 2.408140 2.696081 1.455158 0.000000 20 H 3.235654 3.685736 2.004905 1.094417 0.000000 21 H 2.586101 2.416253 2.109803 1.095189 1.816403 22 H 2.827544 3.018231 2.069181 1.096789 1.815643 21 22 21 H 0.000000 22 H 1.809414 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.671078 1.990891 -0.174204 2 1 0 2.483482 2.685002 -0.297387 3 6 0 0.493652 1.863433 -0.898515 4 1 0 0.304129 2.028698 -1.945941 5 6 0 1.507826 1.075210 0.903835 6 6 0 -0.409912 1.305822 0.048627 7 1 0 1.791808 1.369619 1.920290 8 1 0 -0.666611 1.817736 0.983218 9 6 0 -1.403392 0.289228 -0.380754 10 8 0 -1.391536 -0.451815 -1.335962 11 8 0 -2.435843 0.289681 0.531420 12 6 0 -3.484244 -0.697811 0.339625 13 1 0 -4.289063 -0.323579 0.980797 14 1 0 -3.782434 -0.740684 -0.713258 15 1 0 -3.109392 -1.668604 0.679858 16 6 0 1.400555 -0.396196 0.751596 17 8 0 0.965956 -1.188616 1.557611 18 8 0 1.945969 -0.790309 -0.448184 19 6 0 1.780330 -2.190167 -0.809359 20 1 0 2.566080 -2.342140 -1.555850 21 1 0 1.911890 -2.836477 0.064949 22 1 0 0.778385 -2.303556 -1.240861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2853492 0.7337585 0.6103705 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 428.8313816701 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000484 0.000006 0.000420 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) = -0.150584388101 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108807 0.000025244 0.000042312 2 1 0.000006271 -0.000014743 -0.000016627 3 6 0.000059855 -0.000085748 0.000029707 4 1 -0.000002520 0.000020410 0.000006886 5 6 0.000096852 0.000005581 -0.000010799 6 6 -0.000056040 0.000062759 -0.000048372 7 1 0.000002956 -0.000001059 -0.000008986 8 1 0.000001926 -0.000003948 0.000000778 9 6 0.000004177 -0.000008178 0.000002569 10 8 0.000000388 0.000005997 -0.000006379 11 8 0.000006363 -0.000006125 0.000007519 12 6 -0.000000654 0.000001074 -0.000004812 13 1 0.000001334 0.000002106 -0.000000669 14 1 0.000000304 -0.000001933 0.000000039 15 1 -0.000000306 -0.000000092 0.000001351 16 6 0.000011001 -0.000002656 0.000012822 17 8 -0.000014785 -0.000002511 -0.000000720 18 8 -0.000011247 0.000003240 -0.000009273 19 6 0.000004336 -0.000000681 0.000001088 20 1 0.000003678 -0.000000776 0.000004020 21 1 -0.000005206 -0.000000072 0.000000743 22 1 0.000000124 0.000002111 -0.000003197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108807 RMS 0.000026776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115062 RMS 0.000023579 Search for a saddle point. Step number 41 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 10 27 28 30 32 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.12816 0.00046 0.00220 0.00291 0.00523 Eigenvalues --- 0.01582 0.01764 0.02623 0.02852 0.03470 Eigenvalues --- 0.04185 0.04862 0.05536 0.06014 0.06027 Eigenvalues --- 0.06051 0.06068 0.06601 0.07308 0.09121 Eigenvalues --- 0.09276 0.11012 0.11219 0.11393 0.11432 Eigenvalues --- 0.13275 0.13573 0.13994 0.14223 0.14386 Eigenvalues --- 0.14654 0.14948 0.15015 0.17612 0.18227 Eigenvalues --- 0.21493 0.21924 0.24340 0.25760 0.25885 Eigenvalues --- 0.25909 0.26230 0.26258 0.26590 0.27092 Eigenvalues --- 0.27692 0.27718 0.30797 0.33160 0.36219 Eigenvalues --- 0.36425 0.39214 0.40327 0.44165 0.50561 Eigenvalues --- 0.51233 0.70486 0.90852 0.91036 0.96609 Eigenvectors required to have negative eigenvalues: D6 D8 A3 A5 D11 1 0.33072 0.32330 -0.32109 -0.30819 0.29019 D9 D5 D7 R2 R3 1 0.27671 0.21990 0.21249 -0.19714 0.19195 RFO step: Lambda0=1.159814604D-07 Lambda=-1.85568087D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181759 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 R2 2.62339 -0.00001 0.00000 -0.00029 -0.00029 2.62310 R3 2.69065 -0.00002 0.00000 0.00009 0.00009 2.69074 R4 2.03559 0.00000 0.00000 0.00001 0.00001 2.03560 R5 2.68875 -0.00003 0.00000 0.00009 0.00009 2.68884 R6 2.07053 -0.00001 0.00000 -0.00003 -0.00003 2.07050 R7 2.80274 0.00000 0.00000 0.00002 0.00002 2.80276 R8 2.07131 0.00000 0.00000 -0.00002 -0.00002 2.07129 R9 2.80599 0.00000 0.00000 -0.00001 -0.00001 2.80598 R10 2.28470 0.00000 0.00000 0.00000 0.00000 2.28470 R11 2.60345 0.00000 0.00000 -0.00002 -0.00002 2.60343 R12 2.74568 0.00000 0.00000 0.00000 0.00000 2.74568 R13 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R14 2.06950 0.00000 0.00000 -0.00001 -0.00001 2.06949 R15 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 R16 2.28842 0.00001 0.00000 0.00000 0.00000 2.28841 R17 2.59951 0.00000 0.00000 0.00001 0.00001 2.59952 R18 2.74985 0.00000 0.00000 -0.00002 -0.00002 2.74983 R19 2.06815 0.00000 0.00000 0.00001 0.00001 2.06816 R20 2.06961 0.00000 0.00000 0.00000 0.00000 2.06961 R21 2.07263 0.00000 0.00000 -0.00004 -0.00004 2.07259 A1 2.26541 -0.00006 0.00000 0.00005 0.00005 2.26546 A2 2.19977 -0.00005 0.00000 -0.00003 -0.00003 2.19974 A3 1.81187 0.00012 0.00000 0.00000 0.00000 1.81187 A4 2.26852 -0.00006 0.00000 0.00009 0.00009 2.26860 A5 1.80008 0.00011 0.00000 -0.00006 -0.00006 1.80002 A6 2.20891 -0.00005 0.00000 -0.00001 -0.00001 2.20889 A7 2.09425 0.00000 0.00000 -0.00002 -0.00002 2.09423 A8 2.17560 0.00001 0.00000 0.00001 0.00001 2.17561 A9 1.96118 0.00000 0.00000 -0.00004 -0.00004 1.96114 A10 2.13328 0.00001 0.00000 0.00002 0.00002 2.13330 A11 2.09521 -0.00002 0.00000 -0.00009 -0.00009 2.09512 A12 1.99284 0.00001 0.00000 0.00008 0.00008 1.99292 A13 2.26730 -0.00001 0.00000 -0.00007 -0.00007 2.26724 A14 1.88570 0.00000 0.00000 0.00003 0.00003 1.88572 A15 2.13018 0.00000 0.00000 0.00004 0.00004 2.13022 A16 2.04106 0.00000 0.00000 -0.00003 -0.00003 2.04103 A17 1.79342 0.00000 0.00000 -0.00005 -0.00005 1.79337 A18 1.92836 0.00000 0.00000 -0.00003 -0.00003 1.92833 A19 1.89079 0.00000 0.00000 0.00006 0.00006 1.89085 A20 1.95652 0.00000 0.00000 0.00002 0.00002 1.95654 A21 1.95276 0.00000 0.00000 -0.00001 -0.00001 1.95275 A22 1.93615 0.00000 0.00000 0.00001 0.00001 1.93615 A23 2.22285 0.00000 0.00000 0.00008 0.00008 2.22293 A24 1.92313 0.00000 0.00000 -0.00004 -0.00004 1.92308 A25 2.13570 0.00000 0.00000 -0.00003 -0.00003 2.13567 A26 2.03416 0.00000 0.00000 0.00002 0.00002 2.03419 A27 1.79380 0.00000 0.00000 -0.00002 -0.00002 1.79378 A28 1.93466 0.00000 0.00000 -0.00002 -0.00002 1.93464 A29 1.87663 0.00000 0.00000 0.00010 0.00010 1.87673 A30 1.95663 0.00000 0.00000 -0.00001 -0.00001 1.95662 A31 1.95322 0.00000 0.00000 0.00001 0.00001 1.95323 A32 1.94207 0.00000 0.00000 -0.00005 -0.00005 1.94202 D1 0.59155 -0.00003 0.00000 -0.00040 -0.00040 0.59115 D2 -2.66060 0.00000 0.00000 -0.00025 -0.00025 -2.66084 D3 -2.66531 0.00002 0.00000 -0.00018 -0.00018 -2.66549 D4 0.36574 0.00004 0.00000 -0.00003 -0.00003 0.36570 D5 0.65128 0.00002 0.00000 0.00011 0.00011 0.65139 D6 -2.12234 0.00000 0.00000 0.00030 0.00030 -2.12204 D7 -2.38082 -0.00002 0.00000 -0.00010 -0.00010 -2.38092 D8 1.12875 -0.00004 0.00000 0.00009 0.00009 1.12883 D9 1.04940 -0.00002 0.00000 0.00019 0.00019 1.04959 D10 -2.48443 -0.00001 0.00000 0.00025 0.00025 -2.48418 D11 -2.19764 0.00001 0.00000 0.00035 0.00035 -2.19730 D12 0.55171 0.00002 0.00000 0.00040 0.00040 0.55211 D13 -2.82272 0.00002 0.00000 0.00071 0.00071 -2.82201 D14 0.37726 0.00001 0.00000 0.00065 0.00065 0.37791 D15 0.66250 0.00001 0.00000 0.00089 0.00089 0.66339 D16 -2.42070 0.00000 0.00000 0.00082 0.00082 -2.41988 D17 0.39382 -0.00001 0.00000 -0.00257 -0.00257 0.39124 D18 -2.75224 -0.00001 0.00000 -0.00247 -0.00247 -2.75472 D19 -3.11012 0.00000 0.00000 -0.00253 -0.00253 -3.11265 D20 0.02700 0.00000 0.00000 -0.00243 -0.00243 0.02457 D21 -3.07833 0.00000 0.00000 0.00012 0.00012 -3.07821 D22 0.05922 0.00000 0.00000 0.00021 0.00021 0.05943 D23 -2.87454 0.00000 0.00000 -0.00089 -0.00089 -2.87543 D24 -0.78433 0.00000 0.00000 -0.00091 -0.00091 -0.78524 D25 1.33990 0.00000 0.00000 -0.00088 -0.00088 1.33902 D26 -3.02450 0.00001 0.00000 -0.00090 -0.00090 -3.02540 D27 0.17203 0.00000 0.00000 -0.00096 -0.00096 0.17107 D28 -2.79496 0.00001 0.00000 -0.00014 -0.00014 -2.79510 D29 -0.70139 0.00001 0.00000 -0.00017 -0.00017 -0.70156 D30 1.42489 0.00001 0.00000 -0.00018 -0.00018 1.42471 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005591 0.001800 NO RMS Displacement 0.001818 0.001200 NO Predicted change in Energy=-3.479332D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052530 0.229421 -0.060012 2 1 0 -1.252663 0.931506 -0.215781 3 6 0 -3.267732 0.106256 -0.719479 4 1 0 -3.516848 0.288984 -1.751415 5 6 0 -2.149232 -0.706658 1.008552 6 6 0 -4.113149 -0.474995 0.266414 7 1 0 -1.810520 -0.428433 2.012712 8 1 0 -4.320443 0.018206 1.223061 9 6 0 -5.122335 -1.491316 -0.125313 10 8 0 -5.160177 -2.213387 -1.094278 11 8 0 -6.100470 -1.517317 0.844512 12 6 0 -7.150884 -2.509763 0.693676 13 1 0 -7.919740 -2.155377 1.388052 14 1 0 -7.509530 -2.534044 -0.340776 15 1 0 -6.749706 -3.483945 0.991571 16 6 0 -2.255338 -2.175872 0.835644 17 8 0 -2.639612 -2.985825 1.649752 18 8 0 -1.774648 -2.544384 -0.399438 19 6 0 -1.949983 -3.938987 -0.776001 20 1 0 -1.205968 -4.071298 -1.567641 21 1 0 -1.765169 -4.599446 0.077863 22 1 0 -2.973545 -4.053162 -1.153072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075627 0.000000 3 C 1.388085 2.235006 0.000000 4 H 2.237994 2.810256 1.077191 0.000000 5 C 1.423877 2.233027 2.213134 3.237143 0.000000 6 C 2.202023 3.223838 1.422872 2.238498 2.112204 7 H 2.188042 2.669611 3.142327 4.194626 1.095660 8 H 2.614253 3.509367 2.211202 3.092991 2.299042 9 C 3.519788 4.566466 2.518893 2.896768 3.277298 10 O 4.085889 5.092227 3.017046 3.064999 3.969624 11 O 4.500565 5.533732 3.620285 4.083707 4.036875 12 C 5.836471 6.889010 4.890750 5.197853 5.326055 13 H 6.496793 7.520043 5.585504 5.934359 5.961675 14 H 6.123269 7.153604 5.010734 5.089293 5.821754 15 H 6.079341 7.153419 5.285961 5.675416 5.373823 16 C 2.574640 3.430255 2.941336 3.789432 1.483154 17 O 3.688601 4.555143 3.945726 4.802276 2.417895 18 O 2.808278 3.519660 3.059022 3.590413 2.345205 19 C 4.230696 4.951950 4.254838 4.613268 3.697605 20 H 4.635278 5.182446 4.735209 4.938218 4.341350 21 H 4.839374 5.562402 5.003706 5.505577 4.020881 22 H 4.514816 5.356011 4.192291 4.416720 4.068317 6 7 8 9 10 6 C 0.000000 7 H 2.890298 0.000000 8 H 1.096080 2.668847 0.000000 9 C 1.484862 4.082767 2.177108 0.000000 10 O 2.443309 4.905063 3.324939 1.209012 0.000000 11 O 2.317343 4.577557 2.381098 1.377675 2.264415 12 C 3.681124 5.881435 3.831745 2.413087 2.692124 13 H 4.309512 6.379272 4.207924 3.249112 3.712212 14 H 4.017931 6.515460 4.373767 2.613887 2.487980 15 H 4.065842 5.896986 4.268486 2.804699 2.914050 16 C 2.582338 2.153345 3.037882 3.100279 3.487707 17 O 3.223229 2.712819 3.468640 3.398283 3.805208 18 O 3.192853 3.208894 3.959853 3.520099 3.471911 19 C 4.214873 4.485572 5.027395 4.059348 3.658462 20 H 4.974822 5.143430 5.849103 4.906582 4.394505 21 H 4.749700 4.598156 5.400334 4.579554 4.311991 22 H 4.014588 4.951108 4.902670 3.498091 2.858249 11 12 13 14 15 11 O 0.000000 12 C 1.452953 0.000000 13 H 2.003072 1.094937 0.000000 14 H 2.103352 1.095129 1.816730 0.000000 15 H 2.076237 1.094859 1.814186 1.804105 0.000000 16 C 3.901131 4.908973 5.691312 5.396183 4.683452 17 O 3.844798 4.635978 5.351438 5.280380 4.192160 18 O 4.616819 5.486347 6.411599 5.735191 5.250608 19 C 5.071203 5.590349 6.595635 5.750814 5.135049 20 H 6.024737 6.549349 7.581663 6.603275 6.134133 21 H 5.374208 5.809641 6.750468 6.118728 5.188913 22 H 4.494276 4.821070 5.875691 4.852083 4.379829 16 17 18 19 20 16 C 0.000000 17 O 1.210976 0.000000 18 O 1.375606 2.267645 0.000000 19 C 2.408156 2.695994 1.455150 0.000000 20 H 3.235675 3.685811 2.004884 1.094421 0.000000 21 H 2.586157 2.416456 2.109783 1.095191 1.816405 22 H 2.827548 3.017705 2.069233 1.096767 1.815633 21 22 21 H 0.000000 22 H 1.809364 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.671510 1.990630 -0.172741 2 1 0 2.484449 2.684236 -0.295278 3 6 0 0.494357 1.864343 -0.897409 4 1 0 0.305112 2.030550 -1.944740 5 6 0 1.507419 1.074278 0.904663 6 6 0 -0.409760 1.306536 0.049159 7 1 0 1.791357 1.367822 1.921364 8 1 0 -0.666559 1.818002 0.983958 9 6 0 -1.403412 0.290543 -0.381223 10 8 0 -1.392488 -0.448252 -1.338183 11 8 0 -2.434696 0.288531 0.532252 12 6 0 -3.482861 -0.699047 0.339607 13 1 0 -4.286681 -0.327072 0.983342 14 1 0 -3.782970 -0.739089 -0.712837 15 1 0 -3.106855 -1.670598 0.676391 16 6 0 1.399473 -0.396984 0.751415 17 8 0 0.963586 -1.189716 1.556425 18 8 0 1.945875 -0.790617 -0.448081 19 6 0 1.780856 -2.190394 -0.809816 20 1 0 2.567116 -2.341877 -1.555876 21 1 0 1.912098 -2.836940 0.064368 22 1 0 0.779231 -2.304043 -1.241937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2849501 0.7339902 0.6105125 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 428.8365893165 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000383 0.000069 0.000054 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) = -0.150584436755 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004095 0.000037615 0.000047465 2 1 0.000011432 -0.000017469 -0.000016663 3 6 -0.000005850 -0.000054039 -0.000027019 4 1 -0.000007192 0.000022246 0.000006013 5 6 0.000032516 -0.000013731 -0.000010950 6 6 -0.000024190 0.000027502 -0.000001032 7 1 -0.000009846 0.000004669 0.000001271 8 1 -0.000008883 0.000005024 -0.000001974 9 6 0.000003737 -0.000005237 0.000001700 10 8 -0.000002844 0.000001898 -0.000004142 11 8 0.000006029 -0.000006524 0.000005288 12 6 -0.000001524 0.000001597 -0.000003077 13 1 -0.000000262 0.000001050 -0.000000857 14 1 0.000001131 -0.000001152 -0.000000043 15 1 -0.000000471 0.000000286 0.000001771 16 6 0.000021331 -0.000007503 0.000005794 17 8 -0.000004222 -0.000000290 0.000000425 18 8 -0.000007048 0.000003439 -0.000005510 19 6 0.000002790 -0.000001946 0.000003046 20 1 0.000002853 -0.000000465 0.000003236 21 1 -0.000004805 0.000000266 0.000000866 22 1 -0.000000589 0.000002763 -0.000005608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054039 RMS 0.000013796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047052 RMS 0.000010650 Search for a saddle point. Step number 42 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 10 27 28 30 32 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.13242 0.00037 0.00160 0.00359 0.00539 Eigenvalues --- 0.01575 0.01722 0.02533 0.02828 0.03327 Eigenvalues --- 0.04028 0.04864 0.05537 0.06014 0.06027 Eigenvalues --- 0.06051 0.06066 0.06618 0.07176 0.09126 Eigenvalues --- 0.09270 0.11006 0.11211 0.11393 0.11431 Eigenvalues --- 0.13275 0.13518 0.13988 0.14223 0.14386 Eigenvalues --- 0.14654 0.14948 0.15015 0.17612 0.18226 Eigenvalues --- 0.21492 0.21920 0.24330 0.25725 0.25885 Eigenvalues --- 0.25909 0.26229 0.26258 0.26589 0.27079 Eigenvalues --- 0.27692 0.27718 0.30770 0.32746 0.36219 Eigenvalues --- 0.36422 0.39214 0.40314 0.44149 0.50556 Eigenvalues --- 0.51232 0.70484 0.90849 0.91035 0.96534 Eigenvectors required to have negative eigenvalues: D8 D6 A3 A5 D11 1 -0.33259 -0.33006 0.32636 0.31368 -0.28351 D9 D7 D5 R2 R3 1 -0.27494 -0.21539 -0.21285 0.19803 -0.19443 RFO step: Lambda0=4.479886559D-09 Lambda=-6.59661959D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160160 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R2 2.62310 0.00005 0.00000 0.00011 0.00011 2.62322 R3 2.69074 0.00000 0.00000 -0.00002 -0.00002 2.69071 R4 2.03560 0.00000 0.00000 0.00000 0.00000 2.03560 R5 2.68884 0.00000 0.00000 -0.00002 -0.00002 2.68882 R6 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R7 2.80276 0.00000 0.00000 0.00000 0.00000 2.80276 R8 2.07129 0.00000 0.00000 0.00000 0.00000 2.07129 R9 2.80598 0.00000 0.00000 -0.00002 -0.00002 2.80597 R10 2.28470 0.00000 0.00000 0.00001 0.00001 2.28471 R11 2.60343 0.00000 0.00000 -0.00001 -0.00001 2.60342 R12 2.74568 0.00000 0.00000 0.00000 0.00000 2.74568 R13 2.06913 0.00000 0.00000 0.00000 0.00000 2.06914 R14 2.06949 0.00000 0.00000 -0.00001 -0.00001 2.06948 R15 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 R16 2.28841 0.00000 0.00000 -0.00001 -0.00001 2.28841 R17 2.59952 0.00000 0.00000 0.00002 0.00002 2.59954 R18 2.74983 0.00000 0.00000 -0.00001 -0.00001 2.74982 R19 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 R20 2.06961 0.00000 0.00000 0.00001 0.00001 2.06962 R21 2.07259 0.00000 0.00000 -0.00002 -0.00002 2.07257 A1 2.26546 -0.00002 0.00000 -0.00004 -0.00004 2.26542 A2 2.19974 -0.00002 0.00000 0.00004 0.00004 2.19978 A3 1.81187 0.00004 0.00000 0.00000 0.00000 1.81187 A4 2.26860 -0.00002 0.00000 0.00000 0.00000 2.26860 A5 1.80002 0.00004 0.00000 0.00000 0.00000 1.80002 A6 2.20889 -0.00002 0.00000 0.00001 0.00001 2.20890 A7 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A8 2.17561 0.00000 0.00000 -0.00003 -0.00003 2.17558 A9 1.96114 0.00000 0.00000 -0.00001 -0.00001 1.96113 A10 2.13330 0.00000 0.00000 0.00003 0.00003 2.13333 A11 2.09512 0.00000 0.00000 -0.00001 -0.00001 2.09511 A12 1.99292 0.00000 0.00000 0.00001 0.00001 1.99293 A13 2.26724 0.00000 0.00000 -0.00001 -0.00001 2.26722 A14 1.88572 0.00000 0.00000 0.00001 0.00001 1.88573 A15 2.13022 0.00000 0.00000 0.00000 0.00000 2.13022 A16 2.04103 0.00000 0.00000 -0.00002 -0.00002 2.04102 A17 1.79337 0.00000 0.00000 -0.00003 -0.00003 1.79334 A18 1.92833 0.00000 0.00000 -0.00005 -0.00005 1.92828 A19 1.89085 0.00000 0.00000 0.00006 0.00006 1.89091 A20 1.95654 0.00000 0.00000 0.00001 0.00001 1.95655 A21 1.95275 0.00000 0.00000 -0.00002 -0.00002 1.95273 A22 1.93615 0.00000 0.00000 0.00001 0.00001 1.93617 A23 2.22293 0.00000 0.00000 0.00007 0.00007 2.22300 A24 1.92308 0.00000 0.00000 -0.00005 -0.00005 1.92303 A25 2.13567 0.00000 0.00000 -0.00002 -0.00002 2.13565 A26 2.03419 0.00000 0.00000 0.00004 0.00004 2.03422 A27 1.79378 0.00000 0.00000 0.00002 0.00002 1.79380 A28 1.93464 0.00000 0.00000 0.00004 0.00004 1.93469 A29 1.87673 0.00000 0.00000 -0.00003 -0.00003 1.87671 A30 1.95662 0.00000 0.00000 -0.00002 -0.00002 1.95660 A31 1.95323 0.00000 0.00000 -0.00001 -0.00001 1.95322 A32 1.94202 0.00000 0.00000 0.00000 0.00000 1.94202 D1 0.59115 -0.00001 0.00000 -0.00006 -0.00006 0.59109 D2 -2.66084 0.00001 0.00000 0.00005 0.00005 -2.66079 D3 -2.66549 0.00001 0.00000 -0.00002 -0.00002 -2.66551 D4 0.36570 0.00003 0.00000 0.00009 0.00009 0.36580 D5 0.65139 0.00002 0.00000 -0.00003 -0.00003 0.65136 D6 -2.12204 0.00002 0.00000 0.00005 0.00005 -2.12199 D7 -2.38092 0.00000 0.00000 -0.00007 -0.00007 -2.38099 D8 1.12883 0.00000 0.00000 0.00001 0.00001 1.12885 D9 1.04959 0.00000 0.00000 -0.00022 -0.00022 1.04937 D10 -2.48418 0.00000 0.00000 -0.00014 -0.00014 -2.48433 D11 -2.19730 0.00002 0.00000 -0.00011 -0.00011 -2.19741 D12 0.55211 0.00002 0.00000 -0.00004 -0.00004 0.55208 D13 -2.82201 0.00001 0.00000 0.00020 0.00020 -2.82181 D14 0.37791 0.00000 0.00000 0.00025 0.00025 0.37816 D15 0.66339 0.00000 0.00000 0.00027 0.00027 0.66366 D16 -2.41988 0.00000 0.00000 0.00032 0.00032 -2.41956 D17 0.39124 -0.00001 0.00000 -0.00226 -0.00226 0.38898 D18 -2.75472 0.00000 0.00000 -0.00222 -0.00222 -2.75694 D19 -3.11265 0.00000 0.00000 -0.00219 -0.00219 -3.11484 D20 0.02457 0.00000 0.00000 -0.00215 -0.00215 0.02242 D21 -3.07821 0.00000 0.00000 0.00012 0.00012 -3.07809 D22 0.05943 0.00000 0.00000 0.00015 0.00015 0.05958 D23 -2.87543 0.00000 0.00000 -0.00097 -0.00097 -2.87640 D24 -0.78524 0.00000 0.00000 -0.00100 -0.00100 -0.78623 D25 1.33902 0.00000 0.00000 -0.00097 -0.00097 1.33805 D26 -3.02540 0.00001 0.00000 -0.00033 -0.00033 -3.02573 D27 0.17107 0.00001 0.00000 -0.00028 -0.00028 0.17078 D28 -2.79510 0.00001 0.00000 0.00096 0.00096 -2.79414 D29 -0.70156 0.00001 0.00000 0.00096 0.00096 -0.70060 D30 1.42471 0.00001 0.00000 0.00097 0.00097 1.42568 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005027 0.001800 NO RMS Displacement 0.001602 0.001200 NO Predicted change in Energy=-3.074316D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052341 0.229254 -0.060072 2 1 0 -1.252233 0.931081 -0.215738 3 6 0 -3.267444 0.106369 -0.719902 4 1 0 -3.516214 0.289078 -1.751926 5 6 0 -2.149622 -0.706679 1.008552 6 6 0 -4.113342 -0.474410 0.265843 7 1 0 -1.811061 -0.428484 2.012773 8 1 0 -4.320613 0.018921 1.222430 9 6 0 -5.122868 -1.490323 -0.126038 10 8 0 -5.161840 -2.210993 -1.096004 11 8 0 -6.099766 -1.517859 0.844986 12 6 0 -7.150121 -2.510364 0.694126 13 1 0 -7.917749 -2.157651 1.390712 14 1 0 -7.510724 -2.532591 -0.339687 15 1 0 -6.748096 -3.485044 0.989239 16 6 0 -2.256087 -2.175876 0.835723 17 8 0 -2.640995 -2.985699 1.649656 18 8 0 -1.774818 -2.544588 -0.399086 19 6 0 -1.949944 -3.939238 -0.775548 20 1 0 -1.204866 -4.071931 -1.566126 21 1 0 -1.766479 -4.599569 0.078711 22 1 0 -2.972998 -4.053242 -1.154018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075624 0.000000 3 C 1.388146 2.235041 0.000000 4 H 2.238051 2.810276 1.077192 0.000000 5 C 1.423865 2.233036 2.213171 3.237182 0.000000 6 C 2.202065 3.223860 1.422864 2.238497 2.112289 7 H 2.188041 2.669639 3.142393 4.194688 1.095662 8 H 2.614213 3.509319 2.211214 3.093031 2.299009 9 C 3.519862 4.566515 2.518868 2.896742 3.277436 10 O 4.086189 5.092399 3.016680 3.064095 3.970589 11 O 4.500353 5.533626 3.620641 4.084570 4.035890 12 C 5.836238 6.888867 4.891007 5.198589 5.325142 13 H 6.496545 7.519977 5.586217 5.936006 5.960089 14 H 6.123717 7.154097 5.011397 5.090417 5.821780 15 H 6.078418 7.152527 5.285296 5.674773 5.372676 16 C 2.574609 3.430230 2.941336 3.789440 1.483154 17 O 3.688578 4.555165 3.945647 4.802180 2.417932 18 O 2.808229 3.519516 3.059155 3.590585 2.345172 19 C 4.230687 4.951787 4.255095 4.613586 3.697610 20 H 4.635365 5.182271 4.735876 4.939156 4.341250 21 H 4.839267 5.562306 5.003652 5.505604 4.020696 22 H 4.514875 5.355827 4.192555 4.416823 4.068678 6 7 8 9 10 6 C 0.000000 7 H 2.890394 0.000000 8 H 1.096082 2.668832 0.000000 9 C 1.484854 4.082901 2.177107 0.000000 10 O 2.443296 4.906073 3.324954 1.209015 0.000000 11 O 2.317341 4.576402 2.381080 1.377670 2.264416 12 C 3.681108 5.880359 3.831776 2.413070 2.692108 13 H 4.309541 6.377195 4.207751 3.249187 3.712362 14 H 4.018081 6.515174 4.373469 2.614159 2.488512 15 H 4.065605 5.896142 4.269054 2.804304 2.913357 16 C 2.582470 2.153340 3.037918 3.100548 3.489442 17 O 3.223246 2.712931 3.468628 3.398371 3.807029 18 O 3.193190 3.208781 3.960046 3.520719 3.474032 19 C 4.215426 4.485467 5.027823 4.060356 3.661393 20 H 4.975692 5.143024 5.849701 4.908085 4.397926 21 H 4.749708 4.597883 5.400198 4.579812 4.314363 22 H 4.015523 4.951518 4.903680 3.499605 2.861516 11 12 13 14 15 11 O 0.000000 12 C 1.452952 0.000000 13 H 2.003051 1.094939 0.000000 14 H 2.103315 1.095124 1.816736 0.000000 15 H 2.076284 1.094859 1.814178 1.804109 0.000000 16 C 3.899607 4.907494 5.688828 5.396299 4.681413 17 O 3.842543 4.633702 5.347602 5.279872 4.189722 18 O 4.615957 5.485450 6.410046 5.736225 5.248370 19 C 5.070525 5.589585 6.594045 5.752469 5.132545 20 H 6.024682 6.549297 7.580908 6.605874 6.132025 21 H 5.372288 5.807505 6.747031 6.119134 5.185338 22 H 4.494536 4.821251 5.875328 4.854531 4.378100 16 17 18 19 20 16 C 0.000000 17 O 1.210972 0.000000 18 O 1.375617 2.267638 0.000000 19 C 2.408187 2.695997 1.455143 0.000000 20 H 3.235579 3.685596 2.004895 1.094424 0.000000 21 H 2.585937 2.416034 2.109812 1.095197 1.816398 22 H 2.827991 3.018354 2.069201 1.096757 1.815619 21 22 21 H 0.000000 22 H 1.809360 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.671975 1.990332 -0.171584 2 1 0 2.485165 2.683725 -0.293637 3 6 0 0.494914 1.864767 -0.896642 4 1 0 0.305986 2.031549 -1.943940 5 6 0 1.507316 1.073527 0.905331 6 6 0 -0.409655 1.306924 0.049460 7 1 0 1.791146 1.366459 1.922242 8 1 0 -0.666376 1.817998 0.984497 9 6 0 -1.403681 0.291614 -0.381640 10 8 0 -1.393876 -0.445249 -1.340105 11 8 0 -2.433776 0.287593 0.533163 12 6 0 -3.481919 -0.699902 0.339977 13 1 0 -4.284616 -0.329911 0.986256 14 1 0 -3.784041 -0.737262 -0.711984 15 1 0 -3.104933 -1.672207 0.673476 16 6 0 1.398955 -0.397624 0.751314 17 8 0 0.962450 -1.190666 1.555677 18 8 0 1.945862 -0.790794 -0.448116 19 6 0 1.780989 -2.190407 -0.810525 20 1 0 2.568217 -2.341864 -1.555573 21 1 0 1.910874 -2.837309 0.063605 22 1 0 0.779932 -2.303638 -1.244045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2846374 0.7340376 0.6105897 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 428.8319990468 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000316 0.000001 0.000054 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) = -0.150584484010 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044321 0.000022420 0.000035270 2 1 0.000009154 -0.000015276 -0.000012555 3 6 0.000018242 -0.000051012 0.000010384 4 1 -0.000005204 0.000015722 0.000005384 5 6 0.000056838 -0.000006172 -0.000016397 6 6 -0.000030669 0.000035964 -0.000024784 7 1 -0.000008661 0.000004176 -0.000000221 8 1 -0.000003485 -0.000000688 -0.000000652 9 6 0.000003653 -0.000001095 -0.000001497 10 8 0.000000239 0.000000669 -0.000001954 11 8 0.000004467 -0.000006243 0.000006556 12 6 -0.000001353 0.000002111 -0.000003059 13 1 -0.000000091 0.000001449 -0.000001232 14 1 0.000001318 -0.000001600 -0.000000152 15 1 -0.000000719 0.000000376 0.000001582 16 6 0.000011598 -0.000002581 0.000009112 17 8 -0.000002260 -0.000000720 0.000000233 18 8 -0.000011924 0.000003178 -0.000006872 19 6 0.000004041 -0.000000877 0.000000862 20 1 0.000003073 -0.000001671 0.000002837 21 1 -0.000004774 0.000000137 0.000001062 22 1 0.000000838 0.000001730 -0.000003906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056838 RMS 0.000014916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067219 RMS 0.000013963 Search for a saddle point. Step number 43 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 10 27 28 30 32 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.13823 0.00068 0.00096 0.00370 0.00543 Eigenvalues --- 0.01552 0.01660 0.02407 0.02801 0.03204 Eigenvalues --- 0.03931 0.04866 0.05536 0.06014 0.06027 Eigenvalues --- 0.06051 0.06065 0.06632 0.07077 0.09126 Eigenvalues --- 0.09265 0.11003 0.11203 0.11393 0.11430 Eigenvalues --- 0.13272 0.13482 0.13984 0.14224 0.14386 Eigenvalues --- 0.14654 0.14948 0.15015 0.17611 0.18225 Eigenvalues --- 0.21491 0.21917 0.24321 0.25711 0.25885 Eigenvalues --- 0.25909 0.26229 0.26258 0.26588 0.27068 Eigenvalues --- 0.27692 0.27718 0.30742 0.32545 0.36219 Eigenvalues --- 0.36420 0.39208 0.40307 0.44131 0.50553 Eigenvalues --- 0.51231 0.70481 0.90854 0.91035 0.96603 Eigenvectors required to have negative eigenvalues: D8 A3 D6 A5 D9 1 0.33929 -0.33273 0.32326 -0.32053 0.27669 D11 D7 R2 D5 R3 1 0.27459 0.21568 -0.20494 0.19965 0.19792 RFO step: Lambda0=3.120182901D-08 Lambda=-1.21502365D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00237011 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R2 2.62322 0.00002 0.00000 -0.00014 -0.00014 2.62308 R3 2.69071 -0.00001 0.00000 0.00004 0.00004 2.69075 R4 2.03560 0.00000 0.00000 0.00002 0.00002 2.03562 R5 2.68882 -0.00001 0.00000 0.00004 0.00004 2.68887 R6 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R7 2.80276 0.00000 0.00000 -0.00002 -0.00002 2.80274 R8 2.07129 0.00000 0.00000 -0.00001 -0.00001 2.07129 R9 2.80597 0.00000 0.00000 -0.00005 -0.00005 2.80592 R10 2.28471 0.00000 0.00000 0.00001 0.00001 2.28471 R11 2.60342 0.00000 0.00000 -0.00001 -0.00001 2.60341 R12 2.74568 0.00000 0.00000 0.00000 0.00000 2.74568 R13 2.06914 0.00000 0.00000 0.00000 0.00000 2.06913 R14 2.06948 0.00000 0.00000 0.00002 0.00002 2.06950 R15 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 R16 2.28841 0.00000 0.00000 0.00000 0.00000 2.28840 R17 2.59954 0.00000 0.00000 0.00003 0.00003 2.59957 R18 2.74982 0.00000 0.00000 -0.00003 -0.00003 2.74979 R19 2.06816 0.00000 0.00000 0.00001 0.00001 2.06817 R20 2.06962 0.00000 0.00000 0.00002 0.00002 2.06964 R21 2.07257 0.00000 0.00000 -0.00006 -0.00006 2.07251 A1 2.26542 -0.00003 0.00000 0.00005 0.00005 2.26547 A2 2.19978 -0.00003 0.00000 -0.00004 -0.00004 2.19974 A3 1.81187 0.00007 0.00000 0.00000 0.00000 1.81188 A4 2.26860 -0.00003 0.00000 0.00006 0.00006 2.26867 A5 1.80002 0.00007 0.00000 0.00000 0.00000 1.80002 A6 2.20890 -0.00003 0.00000 -0.00005 -0.00005 2.20885 A7 2.09424 0.00000 0.00000 -0.00002 -0.00002 2.09423 A8 2.17558 0.00000 0.00000 0.00003 0.00003 2.17561 A9 1.96113 0.00000 0.00000 -0.00004 -0.00004 1.96109 A10 2.13333 0.00001 0.00000 0.00002 0.00002 2.13334 A11 2.09511 -0.00001 0.00000 -0.00005 -0.00005 2.09506 A12 1.99293 0.00000 0.00000 0.00006 0.00006 1.99298 A13 2.26722 0.00000 0.00000 -0.00003 -0.00003 2.26719 A14 1.88573 0.00000 0.00000 0.00000 0.00000 1.88573 A15 2.13022 0.00000 0.00000 0.00003 0.00003 2.13025 A16 2.04102 0.00000 0.00000 0.00004 0.00004 2.04105 A17 1.79334 0.00000 0.00000 0.00004 0.00004 1.79338 A18 1.92828 0.00000 0.00000 0.00013 0.00013 1.92841 A19 1.89091 0.00000 0.00000 -0.00018 -0.00018 1.89074 A20 1.95655 0.00000 0.00000 -0.00001 -0.00001 1.95654 A21 1.95273 0.00000 0.00000 -0.00002 -0.00002 1.95271 A22 1.93617 0.00000 0.00000 0.00003 0.00003 1.93620 A23 2.22300 0.00000 0.00000 0.00007 0.00007 2.22307 A24 1.92303 0.00000 0.00000 -0.00002 -0.00002 1.92301 A25 2.13565 0.00000 0.00000 -0.00006 -0.00006 2.13559 A26 2.03422 0.00000 0.00000 0.00009 0.00009 2.03431 A27 1.79380 0.00000 0.00000 0.00005 0.00005 1.79384 A28 1.93469 0.00000 0.00000 0.00005 0.00005 1.93473 A29 1.87671 0.00000 0.00000 0.00002 0.00002 1.87672 A30 1.95660 0.00000 0.00000 -0.00004 -0.00004 1.95656 A31 1.95322 0.00000 0.00000 -0.00001 -0.00001 1.95320 A32 1.94202 0.00000 0.00000 -0.00004 -0.00004 1.94197 D1 0.59109 -0.00001 0.00000 -0.00022 -0.00022 0.59087 D2 -2.66079 0.00000 0.00000 -0.00014 -0.00014 -2.66094 D3 -2.66551 0.00001 0.00000 -0.00009 -0.00009 -2.66560 D4 0.36580 0.00003 0.00000 -0.00002 -0.00002 0.36578 D5 0.65136 0.00002 0.00000 0.00021 0.00021 0.65157 D6 -2.12199 0.00001 0.00000 0.00028 0.00028 -2.12170 D7 -2.38099 0.00000 0.00000 0.00008 0.00008 -2.38091 D8 1.12885 -0.00001 0.00000 0.00016 0.00016 1.12901 D9 1.04937 -0.00001 0.00000 -0.00003 -0.00003 1.04935 D10 -2.48433 0.00000 0.00000 0.00006 0.00006 -2.48427 D11 -2.19741 0.00001 0.00000 0.00005 0.00005 -2.19735 D12 0.55208 0.00002 0.00000 0.00014 0.00014 0.55221 D13 -2.82181 0.00001 0.00000 -0.00025 -0.00025 -2.82206 D14 0.37816 0.00000 0.00000 -0.00016 -0.00016 0.37800 D15 0.66366 0.00000 0.00000 -0.00018 -0.00018 0.66348 D16 -2.41956 0.00000 0.00000 -0.00009 -0.00009 -2.41965 D17 0.38898 0.00000 0.00000 -0.00450 -0.00450 0.38448 D18 -2.75694 0.00000 0.00000 -0.00437 -0.00437 -2.76131 D19 -3.11484 0.00000 0.00000 -0.00443 -0.00443 -3.11927 D20 0.02242 0.00000 0.00000 -0.00430 -0.00430 0.01812 D21 -3.07809 0.00000 0.00000 0.00026 0.00026 -3.07783 D22 0.05958 0.00000 0.00000 0.00037 0.00037 0.05996 D23 -2.87640 0.00000 0.00000 0.00239 0.00239 -2.87401 D24 -0.78623 0.00000 0.00000 0.00247 0.00247 -0.78377 D25 1.33805 0.00000 0.00000 0.00248 0.00248 1.34052 D26 -3.02573 0.00001 0.00000 -0.00131 -0.00131 -3.02704 D27 0.17078 0.00000 0.00000 -0.00123 -0.00123 0.16956 D28 -2.79414 0.00001 0.00000 0.00159 0.00159 -2.79255 D29 -0.70060 0.00001 0.00000 0.00159 0.00159 -0.69901 D30 1.42568 0.00001 0.00000 0.00157 0.00157 1.42725 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009668 0.001800 NO RMS Displacement 0.002371 0.001200 NO Predicted change in Energy=-4.515029D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051969 0.229092 -0.060045 2 1 0 -1.251187 0.930230 -0.215375 3 6 0 -3.266815 0.107155 -0.720368 4 1 0 -3.515086 0.290140 -1.752474 5 6 0 -2.150418 -0.706808 1.008529 6 6 0 -4.113584 -0.473044 0.265005 7 1 0 -1.812144 -0.428853 2.012915 8 1 0 -4.320884 0.020374 1.221537 9 6 0 -5.123615 -1.488213 -0.127406 10 8 0 -5.164722 -2.205877 -1.099514 11 8 0 -6.098062 -1.519121 0.845970 12 6 0 -7.148187 -2.511845 0.694970 13 1 0 -7.915351 -2.160203 1.392606 14 1 0 -7.509740 -2.533242 -0.338538 15 1 0 -6.745397 -3.486599 0.988791 16 6 0 -2.257730 -2.175931 0.835673 17 8 0 -2.643348 -2.985582 1.649436 18 8 0 -1.776215 -2.544931 -0.398974 19 6 0 -1.950484 -3.939810 -0.774925 20 1 0 -1.204149 -4.072854 -1.564268 21 1 0 -1.768243 -4.599678 0.079971 22 1 0 -2.972893 -4.054238 -1.154914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075627 0.000000 3 C 1.388073 2.235000 0.000000 4 H 2.238025 2.810272 1.077203 0.000000 5 C 1.423886 2.233036 2.213134 3.237184 0.000000 6 C 2.202023 3.223857 1.422887 2.238497 2.112225 7 H 2.188052 2.669654 3.142325 4.194653 1.095663 8 H 2.614190 3.509357 2.211240 3.093028 2.298932 9 C 3.519756 4.566432 2.518831 2.896679 3.277323 10 O 4.086416 5.092408 3.015944 3.062312 3.972038 11 O 4.499775 5.533350 3.621346 4.086208 4.033630 12 C 5.835599 6.888484 4.891563 5.200050 5.322985 13 H 6.496012 7.519804 5.586990 5.937848 5.957711 14 H 6.123342 7.154040 5.011976 5.091951 5.820034 15 H 6.077390 7.151554 5.285529 5.675666 5.370424 16 C 2.574642 3.430170 2.941428 3.789585 1.483144 17 O 3.688656 4.555131 3.945847 4.802424 2.417965 18 O 2.808223 3.519390 3.059207 3.590719 2.345163 19 C 4.230968 4.951707 4.256011 4.614765 3.697700 20 H 4.635538 5.181946 4.737007 4.940806 4.341079 21 H 4.839123 5.561875 5.004052 5.506326 4.020287 22 H 4.515944 5.356484 4.194331 4.418672 4.069673 6 7 8 9 10 6 C 0.000000 7 H 2.890288 0.000000 8 H 1.096078 2.668681 0.000000 9 C 1.484829 4.082776 2.177122 0.000000 10 O 2.443259 4.907627 3.324986 1.209018 0.000000 11 O 2.317316 4.573788 2.381062 1.377665 2.264435 12 C 3.681086 5.877855 3.831847 2.413092 2.692196 13 H 4.309457 6.374283 4.207657 3.248968 3.711968 14 H 4.017781 6.513093 4.373053 2.613476 2.487039 15 H 4.065934 5.893693 4.269812 2.805283 2.915441 16 C 2.582572 2.153306 3.037968 3.100609 3.492341 17 O 3.223522 2.712910 3.468861 3.398677 3.810773 18 O 3.193255 3.208782 3.960074 3.520723 3.476736 19 C 4.216506 4.485310 5.028689 4.061819 3.666498 20 H 4.976915 5.142434 5.850578 4.909904 4.403151 21 H 4.750154 4.597170 5.400373 4.580692 4.319436 22 H 4.017747 4.952362 4.905819 3.502265 2.867686 11 12 13 14 15 11 O 0.000000 12 C 1.452950 0.000000 13 H 2.003082 1.094939 0.000000 14 H 2.103411 1.095133 1.816738 0.000000 15 H 2.076152 1.094858 1.814163 1.804137 0.000000 16 C 3.896107 4.903998 5.684988 5.393520 4.677654 17 O 3.838113 4.629147 5.342399 5.276213 4.185006 18 O 4.613083 5.482325 6.406775 5.733856 5.244558 19 C 5.068475 5.587109 6.591269 5.751018 5.129063 20 H 6.023386 6.547708 7.579022 6.605551 6.129211 21 H 5.368791 5.803538 6.742476 6.116379 5.180440 22 H 4.494111 4.820178 5.874106 4.854162 4.376010 16 17 18 19 20 16 C 0.000000 17 O 1.210969 0.000000 18 O 1.375635 2.267614 0.000000 19 C 2.408256 2.695948 1.455127 0.000000 20 H 3.235439 3.685288 2.004923 1.094431 0.000000 21 H 2.585582 2.415436 2.109842 1.095209 1.816388 22 H 2.828768 3.019106 2.069176 1.096725 1.815592 21 22 21 H 0.000000 22 H 1.809316 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.673144 1.989632 -0.169280 2 1 0 2.487110 2.682302 -0.290283 3 6 0 0.496311 1.865976 -0.894897 4 1 0 0.307867 2.034137 -1.942072 5 6 0 1.507199 1.071798 0.906589 6 6 0 -0.409159 1.307923 0.050252 7 1 0 1.790842 1.363400 1.923935 8 1 0 -0.665757 1.818175 0.985767 9 6 0 -1.403875 0.293986 -0.382403 10 8 0 -1.396250 -0.438911 -1.343928 11 8 0 -2.431635 0.285879 0.534988 12 6 0 -3.479744 -0.701437 0.340724 13 1 0 -4.281940 -0.333008 0.988515 14 1 0 -3.782889 -0.736819 -0.711021 15 1 0 -3.102095 -1.674256 0.671962 16 6 0 1.397700 -0.399092 0.750995 17 8 0 0.960386 -1.192698 1.554359 18 8 0 1.944702 -0.791430 -0.448684 19 6 0 1.780362 -2.190866 -0.811954 20 1 0 2.568704 -2.342054 -1.555889 21 1 0 1.908913 -2.838204 0.062065 22 1 0 0.779986 -2.303911 -1.247009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2838230 0.7343238 0.6108427 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 428.8335951879 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000630 -0.000012 0.000177 Ang= -0.08 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) = -0.150584535043 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005319 0.000026720 0.000038677 2 1 0.000009494 -0.000014849 -0.000013248 3 6 -0.000015594 -0.000034954 -0.000019293 4 1 -0.000006390 0.000015396 0.000004846 5 6 0.000020204 -0.000011871 -0.000012536 6 6 -0.000011950 0.000024134 -0.000001705 7 1 -0.000011373 0.000005206 0.000001795 8 1 -0.000006789 0.000000962 0.000000188 9 6 0.000000089 0.000000004 -0.000001658 10 8 0.000000319 -0.000003331 -0.000000182 11 8 0.000004229 -0.000004585 0.000002685 12 6 -0.000002603 0.000002750 -0.000001543 13 1 -0.000001224 0.000000616 -0.000001286 14 1 0.000001184 -0.000000946 -0.000000245 15 1 -0.000000098 0.000000269 0.000001678 16 6 0.000021020 -0.000008445 0.000004552 17 8 -0.000000408 -0.000000073 0.000000584 18 8 -0.000005580 0.000002278 -0.000004563 19 6 0.000002418 -0.000001894 0.000003076 20 1 0.000002273 -0.000000211 0.000002644 21 1 -0.000004111 0.000000256 0.000000720 22 1 -0.000000430 0.000002568 -0.000005185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038677 RMS 0.000010490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041809 RMS 0.000009343 Search for a saddle point. Step number 44 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 10 27 28 30 32 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.14639 0.00047 0.00078 0.00374 0.00509 Eigenvalues --- 0.01477 0.01625 0.02279 0.02781 0.03134 Eigenvalues --- 0.03883 0.04868 0.05536 0.06014 0.06027 Eigenvalues --- 0.06051 0.06064 0.06635 0.07016 0.09123 Eigenvalues --- 0.09262 0.11002 0.11197 0.11393 0.11430 Eigenvalues --- 0.13270 0.13459 0.13978 0.14225 0.14386 Eigenvalues --- 0.14655 0.14949 0.15015 0.17611 0.18225 Eigenvalues --- 0.21491 0.21915 0.24316 0.25712 0.25885 Eigenvalues --- 0.25909 0.26229 0.26259 0.26587 0.27059 Eigenvalues --- 0.27691 0.27718 0.30723 0.32426 0.36219 Eigenvalues --- 0.36419 0.39218 0.40305 0.44167 0.50550 Eigenvalues --- 0.51231 0.70479 0.90856 0.91035 0.96634 Eigenvectors required to have negative eigenvalues: D8 A3 A5 D6 D9 1 -0.34517 0.33951 0.32819 -0.31696 -0.27460 D11 D7 R2 R3 R5 1 -0.26465 -0.21387 0.20807 -0.20116 -0.19905 RFO step: Lambda0=2.146687925D-09 Lambda=-5.07278580D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119147 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00000 0.00000 -0.00001 -0.00001 2.03263 R2 2.62308 0.00004 0.00000 0.00007 0.00007 2.62315 R3 2.69075 0.00000 0.00000 -0.00002 -0.00002 2.69074 R4 2.03562 0.00000 0.00000 0.00000 0.00000 2.03562 R5 2.68887 0.00000 0.00000 -0.00001 -0.00001 2.68885 R6 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R7 2.80274 0.00000 0.00000 0.00000 0.00000 2.80273 R8 2.07129 0.00000 0.00000 0.00000 0.00000 2.07129 R9 2.80592 0.00000 0.00000 0.00000 0.00000 2.80592 R10 2.28471 0.00000 0.00000 0.00001 0.00001 2.28472 R11 2.60341 0.00000 0.00000 -0.00001 -0.00001 2.60340 R12 2.74568 0.00000 0.00000 0.00000 0.00000 2.74568 R13 2.06913 0.00000 0.00000 -0.00001 -0.00001 2.06913 R14 2.06950 0.00000 0.00000 0.00003 0.00003 2.06953 R15 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 R16 2.28840 0.00000 0.00000 0.00000 0.00000 2.28840 R17 2.59957 0.00000 0.00000 0.00000 0.00000 2.59958 R18 2.74979 0.00000 0.00000 0.00000 0.00000 2.74979 R19 2.06817 0.00000 0.00000 0.00000 0.00000 2.06817 R20 2.06964 0.00000 0.00000 0.00001 0.00001 2.06965 R21 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A1 2.26547 -0.00002 0.00000 -0.00002 -0.00002 2.26545 A2 2.19974 -0.00001 0.00000 0.00003 0.00003 2.19978 A3 1.81188 0.00003 0.00000 -0.00002 -0.00002 1.81186 A4 2.26867 -0.00001 0.00000 0.00000 0.00000 2.26867 A5 1.80002 0.00003 0.00000 -0.00001 -0.00001 1.80001 A6 2.20885 -0.00002 0.00000 0.00000 0.00000 2.20885 A7 2.09423 0.00000 0.00000 0.00003 0.00003 2.09425 A8 2.17561 0.00000 0.00000 -0.00003 -0.00003 2.17558 A9 1.96109 0.00000 0.00000 0.00001 0.00001 1.96110 A10 2.13334 0.00000 0.00000 0.00001 0.00001 2.13335 A11 2.09506 0.00000 0.00000 0.00002 0.00002 2.09508 A12 1.99298 0.00000 0.00000 -0.00001 -0.00001 1.99297 A13 2.26719 0.00000 0.00000 0.00000 0.00000 2.26720 A14 1.88573 0.00000 0.00000 -0.00002 -0.00002 1.88571 A15 2.13025 0.00000 0.00000 0.00001 0.00001 2.13027 A16 2.04105 0.00000 0.00000 0.00007 0.00007 2.04112 A17 1.79338 0.00000 0.00000 0.00009 0.00009 1.79347 A18 1.92841 0.00000 0.00000 0.00017 0.00017 1.92858 A19 1.89074 0.00000 0.00000 -0.00025 -0.00025 1.89049 A20 1.95654 0.00000 0.00000 -0.00003 -0.00003 1.95651 A21 1.95271 0.00000 0.00000 0.00000 0.00000 1.95271 A22 1.93620 0.00000 0.00000 0.00003 0.00003 1.93623 A23 2.22307 0.00000 0.00000 -0.00001 -0.00001 2.22307 A24 1.92301 0.00000 0.00000 0.00001 0.00001 1.92302 A25 2.13559 0.00000 0.00000 0.00000 0.00000 2.13558 A26 2.03431 0.00000 0.00000 0.00002 0.00002 2.03433 A27 1.79384 0.00000 0.00000 0.00002 0.00002 1.79386 A28 1.93473 0.00000 0.00000 0.00004 0.00004 1.93478 A29 1.87672 0.00000 0.00000 -0.00006 -0.00006 1.87666 A30 1.95656 0.00000 0.00000 -0.00001 -0.00001 1.95654 A31 1.95320 0.00000 0.00000 0.00000 0.00000 1.95320 A32 1.94197 0.00000 0.00000 0.00002 0.00002 1.94199 D1 0.59087 -0.00001 0.00000 0.00003 0.00003 0.59090 D2 -2.66094 0.00001 0.00000 0.00004 0.00004 -2.66089 D3 -2.66560 0.00001 0.00000 0.00002 0.00002 -2.66558 D4 0.36578 0.00003 0.00000 0.00003 0.00003 0.36581 D5 0.65157 0.00002 0.00000 0.00003 0.00003 0.65160 D6 -2.12170 0.00002 0.00000 0.00000 0.00000 -2.12171 D7 -2.38091 0.00001 0.00000 0.00005 0.00005 -2.38086 D8 1.12901 0.00001 0.00000 0.00001 0.00001 1.12902 D9 1.04935 0.00000 0.00000 -0.00014 -0.00014 1.04921 D10 -2.48427 0.00000 0.00000 -0.00009 -0.00009 -2.48436 D11 -2.19735 0.00002 0.00000 -0.00013 -0.00013 -2.19748 D12 0.55221 0.00001 0.00000 -0.00008 -0.00008 0.55213 D13 -2.82206 0.00000 0.00000 -0.00026 -0.00026 -2.82232 D14 0.37800 0.00000 0.00000 -0.00023 -0.00023 0.37777 D15 0.66348 0.00000 0.00000 -0.00030 -0.00030 0.66318 D16 -2.41965 0.00000 0.00000 -0.00027 -0.00027 -2.41991 D17 0.38448 0.00000 0.00000 -0.00070 -0.00070 0.38378 D18 -2.76131 0.00000 0.00000 -0.00067 -0.00067 -2.76198 D19 -3.11927 0.00000 0.00000 -0.00065 -0.00065 -3.11992 D20 0.01812 0.00000 0.00000 -0.00062 -0.00062 0.01750 D21 -3.07783 0.00000 0.00000 0.00015 0.00015 -3.07768 D22 0.05996 0.00000 0.00000 0.00017 0.00017 0.06013 D23 -2.87401 0.00000 0.00000 0.00335 0.00335 -2.87066 D24 -0.78377 0.00000 0.00000 0.00345 0.00345 -0.78032 D25 1.34052 0.00000 0.00000 0.00342 0.00342 1.34395 D26 -3.02704 0.00001 0.00000 0.00010 0.00010 -3.02694 D27 0.16956 0.00001 0.00000 0.00013 0.00013 0.16969 D28 -2.79255 0.00001 0.00000 0.00079 0.00079 -2.79176 D29 -0.69901 0.00001 0.00000 0.00080 0.00080 -0.69821 D30 1.42725 0.00001 0.00000 0.00081 0.00081 1.42806 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006048 0.001800 NO RMS Displacement 0.001191 0.001200 YES Predicted change in Energy=-2.429059D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051847 0.229093 -0.059877 2 1 0 -1.251036 0.930216 -0.215102 3 6 0 -3.266666 0.107234 -0.720345 4 1 0 -3.514825 0.290257 -1.752471 5 6 0 -2.150465 -0.706854 1.008629 6 6 0 -4.113558 -0.472932 0.264930 7 1 0 -1.812338 -0.428984 2.013088 8 1 0 -4.320834 0.020413 1.221507 9 6 0 -5.123688 -1.487959 -0.127589 10 8 0 -5.165168 -2.205111 -1.100063 11 8 0 -6.097718 -1.519407 0.846179 12 6 0 -7.147795 -2.512203 0.695305 13 1 0 -7.916205 -2.159026 1.390788 14 1 0 -7.507523 -2.535846 -0.338805 15 1 0 -6.745547 -3.486312 0.991991 16 6 0 -2.257819 -2.175957 0.835640 17 8 0 -2.643334 -2.985681 1.649380 18 8 0 -1.776440 -2.544854 -0.399093 19 6 0 -1.950873 -3.939661 -0.775228 20 1 0 -1.204046 -4.072912 -1.564070 21 1 0 -1.769437 -4.599661 0.079740 22 1 0 -2.973061 -4.053692 -1.155930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075624 0.000000 3 C 1.388111 2.235024 0.000000 4 H 2.238062 2.810301 1.077202 0.000000 5 C 1.423878 2.233045 2.213142 3.237188 0.000000 6 C 2.202043 3.223862 1.422879 2.238492 2.112236 7 H 2.188062 2.669704 3.142333 4.194664 1.095664 8 H 2.614153 3.509309 2.211243 3.093058 2.298856 9 C 3.519810 4.566472 2.518835 2.896676 3.277373 10 O 4.086577 5.092530 3.015864 3.062046 3.972379 11 O 4.499697 5.533291 3.621439 4.086466 4.033292 12 C 5.835554 6.888458 4.891695 5.200371 5.322665 13 H 6.496017 7.519759 5.586683 5.937273 5.958071 14 H 6.122671 7.153497 5.011618 5.091851 5.818837 15 H 6.077951 7.152094 5.286614 5.677333 5.370330 16 C 2.574615 3.430158 2.941398 3.789537 1.483143 17 O 3.688657 4.555111 3.945917 4.802484 2.417961 18 O 2.808148 3.519377 3.059010 3.590469 2.345169 19 C 4.230891 4.951688 4.255782 4.614450 3.697705 20 H 4.635582 5.182009 4.737077 4.940895 4.341064 21 H 4.839020 5.561943 5.003667 5.505876 4.020194 22 H 4.515774 5.356292 4.193953 4.418060 4.069804 6 7 8 9 10 6 C 0.000000 7 H 2.890260 0.000000 8 H 1.096081 2.668541 0.000000 9 C 1.484828 4.082765 2.177113 0.000000 10 O 2.443263 4.907933 3.324988 1.209021 0.000000 11 O 2.317295 4.573312 2.381016 1.377661 2.264442 12 C 3.681092 5.877368 3.831806 2.413139 2.692296 13 H 4.309361 6.374754 4.207767 3.248684 3.711423 14 H 4.017351 6.511943 4.373102 2.612537 2.485061 15 H 4.066503 5.892915 4.269547 2.806654 2.918178 16 C 2.582589 2.153312 3.037921 3.100702 3.492918 17 O 3.223688 2.712847 3.468960 3.398962 3.811610 18 O 3.193102 3.208865 3.959909 3.520626 3.477105 19 C 4.216318 4.485393 5.028504 4.061654 3.666862 20 H 4.976983 5.142402 5.850566 4.910097 4.403916 21 H 4.749641 4.597197 5.399847 4.580030 4.319352 22 H 4.017638 4.952622 4.905816 3.502237 2.868049 11 12 13 14 15 11 O 0.000000 12 C 1.452951 0.000000 13 H 2.003148 1.094936 0.000000 14 H 2.103541 1.095147 1.816729 0.000000 15 H 2.075972 1.094858 1.814157 1.804165 0.000000 16 C 3.895638 4.903531 5.685578 5.391496 4.677732 17 O 3.837689 4.628672 5.343537 5.274046 4.184607 18 O 4.612558 5.481808 6.406968 5.731407 5.245329 19 C 5.067832 5.586421 6.591469 5.747828 5.130057 20 H 6.023099 6.547422 7.579394 6.602853 6.130724 21 H 5.367440 5.801994 6.742277 6.112294 5.180098 22 H 4.493832 4.819923 5.874538 4.851071 4.378028 16 17 18 19 20 16 C 0.000000 17 O 1.210970 0.000000 18 O 1.375637 2.267615 0.000000 19 C 2.408270 2.695980 1.455126 0.000000 20 H 3.235350 3.685090 2.004937 1.094430 0.000000 21 H 2.585390 2.415036 2.109873 1.095212 1.816382 22 H 2.829101 3.019790 2.069129 1.096725 1.815589 21 22 21 H 0.000000 22 H 1.809330 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.673535 1.989381 -0.168952 2 1 0 2.487617 2.681935 -0.289805 3 6 0 0.496736 1.865983 -0.894740 4 1 0 0.308444 2.034250 -1.941925 5 6 0 1.507287 1.071475 0.906798 6 6 0 -0.408941 1.308039 0.050266 7 1 0 1.790798 1.362914 1.924228 8 1 0 -0.665469 1.818214 0.985844 9 6 0 -1.403873 0.294393 -0.382566 10 8 0 -1.396676 -0.437956 -1.344516 11 8 0 -2.431262 0.285844 0.535230 12 6 0 -3.479455 -0.701398 0.341036 13 1 0 -4.282724 -0.331383 0.986584 14 1 0 -3.780748 -0.738965 -0.711179 15 1 0 -3.102635 -1.673586 0.675059 16 6 0 1.397564 -0.399376 0.751006 17 8 0 0.960236 -1.193033 1.554311 18 8 0 1.944406 -0.791631 -0.448777 19 6 0 1.779738 -2.190961 -0.812303 20 1 0 2.568533 -2.342423 -1.555700 21 1 0 1.907381 -2.838478 0.061721 22 1 0 0.779617 -2.303473 -1.248086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2836983 0.7343617 0.6109027 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 428.8347407801 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000065 -0.000008 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150584574807 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022540 0.000023452 0.000027809 2 1 0.000008948 -0.000014363 -0.000011742 3 6 0.000004024 -0.000034907 -0.000001506 4 1 -0.000005103 0.000014364 0.000004858 5 6 0.000030594 -0.000010897 -0.000013083 6 6 -0.000016808 0.000027373 -0.000009638 7 1 -0.000007442 0.000004760 0.000000120 8 1 -0.000007287 0.000000834 0.000000158 9 6 0.000000924 -0.000000149 -0.000001372 10 8 0.000002517 -0.000003012 -0.000000180 11 8 0.000003535 -0.000003870 0.000001700 12 6 -0.000002919 0.000003132 -0.000000475 13 1 -0.000001402 0.000000129 -0.000001148 14 1 0.000000913 -0.000000540 -0.000000195 15 1 0.000000215 0.000000134 0.000001006 16 6 0.000020720 -0.000008181 0.000008733 17 8 -0.000002951 -0.000000187 -0.000000517 18 8 -0.000008376 0.000002189 -0.000005020 19 6 0.000004101 -0.000001128 0.000001098 20 1 0.000002507 -0.000001310 0.000002320 21 1 -0.000004114 0.000000220 0.000000834 22 1 -0.000000056 0.000001957 -0.000003759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034907 RMS 0.000010338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050081 RMS 0.000011261 Search for a saddle point. Step number 45 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 10 27 28 30 32 36 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.15061 0.00028 0.00083 0.00356 0.00511 Eigenvalues --- 0.01364 0.01616 0.02177 0.02767 0.03089 Eigenvalues --- 0.03854 0.04869 0.05536 0.06014 0.06027 Eigenvalues --- 0.06051 0.06064 0.06640 0.06975 0.09119 Eigenvalues --- 0.09260 0.11003 0.11190 0.11393 0.11429 Eigenvalues --- 0.13268 0.13445 0.13979 0.14227 0.14387 Eigenvalues --- 0.14655 0.14949 0.15015 0.17612 0.18225 Eigenvalues --- 0.21491 0.21914 0.24312 0.25723 0.25885 Eigenvalues --- 0.25909 0.26228 0.26260 0.26588 0.27053 Eigenvalues --- 0.27691 0.27718 0.30708 0.32401 0.36218 Eigenvalues --- 0.36419 0.39223 0.40303 0.44233 0.50548 Eigenvalues --- 0.51232 0.70477 0.90860 0.91035 0.96708 Eigenvectors required to have negative eigenvalues: D8 A3 A5 D6 D9 1 -0.34803 0.34470 0.33393 -0.30984 -0.27441 D11 R2 D7 R3 R5 1 -0.25672 0.21155 -0.21126 -0.20355 -0.20137 RFO step: Lambda0=9.750390578D-09 Lambda=-1.06896015D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00331947 RMS(Int)= 0.00001282 Iteration 2 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03263 0.00000 0.00000 0.00000 0.00000 2.03264 R2 2.62315 0.00002 0.00000 -0.00010 -0.00010 2.62305 R3 2.69074 0.00000 0.00000 0.00003 0.00003 2.69077 R4 2.03562 0.00000 0.00000 0.00001 0.00001 2.03562 R5 2.68885 0.00000 0.00000 0.00003 0.00003 2.68888 R6 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R7 2.80273 0.00001 0.00000 0.00000 0.00000 2.80273 R8 2.07129 0.00000 0.00000 -0.00001 -0.00001 2.07128 R9 2.80592 0.00000 0.00000 0.00000 0.00000 2.80592 R10 2.28472 0.00000 0.00000 0.00002 0.00002 2.28473 R11 2.60340 0.00000 0.00000 -0.00003 -0.00003 2.60337 R12 2.74568 0.00000 0.00000 0.00001 0.00001 2.74569 R13 2.06913 0.00000 0.00000 -0.00002 -0.00002 2.06911 R14 2.06953 0.00000 0.00000 0.00007 0.00007 2.06960 R15 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 R16 2.28840 0.00000 0.00000 0.00000 0.00000 2.28840 R17 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R18 2.74979 0.00000 0.00000 0.00000 0.00000 2.74979 R19 2.06817 0.00000 0.00000 0.00000 0.00000 2.06817 R20 2.06965 0.00000 0.00000 0.00001 0.00001 2.06966 R21 2.07251 0.00000 0.00000 0.00001 0.00001 2.07252 A1 2.26545 -0.00002 0.00000 0.00004 0.00004 2.26549 A2 2.19978 -0.00002 0.00000 -0.00003 -0.00003 2.19975 A3 1.81186 0.00005 0.00000 0.00001 0.00001 1.81186 A4 2.26867 -0.00002 0.00000 0.00002 0.00002 2.26869 A5 1.80001 0.00005 0.00000 0.00000 0.00000 1.80002 A6 2.20885 -0.00002 0.00000 -0.00002 -0.00002 2.20883 A7 2.09425 0.00000 0.00000 -0.00002 -0.00002 2.09423 A8 2.17558 0.00000 0.00000 0.00001 0.00001 2.17559 A9 1.96110 0.00000 0.00000 0.00001 0.00001 1.96111 A10 2.13335 0.00001 0.00000 0.00000 0.00000 2.13335 A11 2.09508 -0.00001 0.00000 -0.00004 -0.00004 2.09504 A12 1.99297 0.00000 0.00000 0.00004 0.00004 1.99301 A13 2.26720 0.00000 0.00000 -0.00004 -0.00004 2.26715 A14 1.88571 0.00000 0.00000 -0.00002 -0.00002 1.88569 A15 2.13027 0.00000 0.00000 0.00007 0.00007 2.13034 A16 2.04112 0.00000 0.00000 0.00019 0.00019 2.04131 A17 1.79347 0.00000 0.00000 0.00026 0.00026 1.79372 A18 1.92858 0.00000 0.00000 0.00045 0.00045 1.92903 A19 1.89049 0.00000 0.00000 -0.00068 -0.00068 1.88981 A20 1.95651 0.00000 0.00000 -0.00009 -0.00009 1.95643 A21 1.95271 0.00000 0.00000 0.00000 0.00000 1.95271 A22 1.93623 0.00000 0.00000 0.00006 0.00006 1.93629 A23 2.22307 0.00000 0.00000 -0.00001 -0.00001 2.22306 A24 1.92302 0.00000 0.00000 0.00000 0.00000 1.92302 A25 2.13558 0.00000 0.00000 0.00001 0.00001 2.13559 A26 2.03433 0.00000 0.00000 0.00004 0.00004 2.03437 A27 1.79386 0.00000 0.00000 0.00007 0.00007 1.79393 A28 1.93478 0.00000 0.00000 0.00007 0.00007 1.93485 A29 1.87666 0.00000 0.00000 -0.00013 -0.00013 1.87653 A30 1.95654 0.00000 0.00000 -0.00003 -0.00003 1.95652 A31 1.95320 0.00000 0.00000 0.00002 0.00002 1.95322 A32 1.94199 0.00000 0.00000 0.00000 0.00000 1.94199 D1 0.59090 -0.00001 0.00000 -0.00025 -0.00025 0.59065 D2 -2.66089 0.00001 0.00000 -0.00020 -0.00020 -2.66110 D3 -2.66558 0.00001 0.00000 -0.00009 -0.00009 -2.66567 D4 0.36581 0.00003 0.00000 -0.00004 -0.00004 0.36577 D5 0.65160 0.00002 0.00000 0.00021 0.00021 0.65181 D6 -2.12171 0.00002 0.00000 0.00020 0.00020 -2.12151 D7 -2.38086 0.00000 0.00000 0.00005 0.00005 -2.38081 D8 1.12902 0.00000 0.00000 0.00004 0.00004 1.12906 D9 1.04921 0.00000 0.00000 0.00019 0.00019 1.04941 D10 -2.48436 0.00000 0.00000 0.00018 0.00018 -2.48417 D11 -2.19748 0.00002 0.00000 0.00024 0.00024 -2.19724 D12 0.55213 0.00001 0.00000 0.00023 0.00023 0.55237 D13 -2.82232 0.00000 0.00000 -0.00019 -0.00019 -2.82251 D14 0.37777 0.00000 0.00000 -0.00024 -0.00024 0.37754 D15 0.66318 0.00000 0.00000 -0.00019 -0.00019 0.66299 D16 -2.41991 0.00000 0.00000 -0.00024 -0.00024 -2.42016 D17 0.38378 0.00000 0.00000 -0.00096 -0.00096 0.38283 D18 -2.76198 0.00000 0.00000 -0.00087 -0.00087 -2.76286 D19 -3.11992 0.00000 0.00000 -0.00097 -0.00097 -3.12089 D20 0.01750 0.00000 0.00000 -0.00089 -0.00089 0.01661 D21 -3.07768 0.00000 0.00000 0.00025 0.00025 -3.07743 D22 0.06013 0.00000 0.00000 0.00033 0.00033 0.06046 D23 -2.87066 0.00000 0.00000 0.00906 0.00906 -2.86160 D24 -0.78032 0.00000 0.00000 0.00931 0.00931 -0.77101 D25 1.34395 0.00000 0.00000 0.00922 0.00922 1.35317 D26 -3.02694 0.00001 0.00000 0.00005 0.00005 -3.02689 D27 0.16969 0.00000 0.00000 0.00000 0.00000 0.16969 D28 -2.79176 0.00001 0.00000 0.00152 0.00152 -2.79024 D29 -0.69821 0.00001 0.00000 0.00156 0.00156 -0.69665 D30 1.42806 0.00001 0.00000 0.00151 0.00151 1.42958 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.017082 0.001800 NO RMS Displacement 0.003320 0.001200 NO Predicted change in Energy=-4.857283D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051714 0.229175 -0.059553 2 1 0 -1.250706 0.930096 -0.214685 3 6 0 -3.266535 0.107707 -0.719978 4 1 0 -3.514742 0.291104 -1.752030 5 6 0 -2.150448 -0.707040 1.008730 6 6 0 -4.113489 -0.472621 0.265168 7 1 0 -1.812266 -0.429452 2.013248 8 1 0 -4.320788 0.020557 1.221821 9 6 0 -5.123621 -1.487536 -0.127634 10 8 0 -5.165468 -2.203840 -1.100727 11 8 0 -6.097099 -1.519945 0.846632 12 6 0 -7.147008 -2.512951 0.695946 13 1 0 -7.919162 -2.155303 1.384953 14 1 0 -7.501187 -2.543130 -0.339947 15 1 0 -6.746469 -3.485169 1.001031 16 6 0 -2.258018 -2.176083 0.835387 17 8 0 -2.643466 -2.985964 1.649004 18 8 0 -1.777000 -2.544719 -0.399566 19 6 0 -1.951725 -3.939383 -0.776095 20 1 0 -1.204032 -4.073006 -1.564049 21 1 0 -1.771739 -4.599654 0.078980 22 1 0 -2.973538 -4.052677 -1.158033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075626 0.000000 3 C 1.388059 2.234997 0.000000 4 H 2.238027 2.810267 1.077206 0.000000 5 C 1.423894 2.233046 2.213119 3.237188 0.000000 6 C 2.202017 3.223880 1.422893 2.238496 2.112195 7 H 2.188064 2.669720 3.142286 4.194633 1.095663 8 H 2.614218 3.509447 2.211251 3.093008 2.298952 9 C 3.519708 4.566399 2.518818 2.896673 3.277233 10 O 4.086449 5.092346 3.015653 3.061672 3.972476 11 O 4.499525 5.533229 3.621548 4.086748 4.032759 12 C 5.835413 6.888410 4.891907 5.200833 5.322101 13 H 6.496097 7.519763 5.585596 5.935022 5.959620 14 H 6.120544 7.151749 5.010353 5.091032 5.815545 15 H 6.079631 7.153736 5.289666 5.681869 5.370426 16 C 2.574635 3.430113 2.941423 3.789604 1.483141 17 O 3.688693 4.555068 3.946022 4.802638 2.417956 18 O 2.808125 3.519305 3.058880 3.590376 2.345171 19 C 4.230875 4.951609 4.255680 4.614379 3.697719 20 H 4.635820 5.182083 4.737587 4.941677 4.341039 21 H 4.838922 5.562001 5.003199 5.505467 4.019988 22 H 4.515603 5.355939 4.193631 4.417485 4.070089 6 7 8 9 10 6 C 0.000000 7 H 2.890203 0.000000 8 H 1.096076 2.668622 0.000000 9 C 1.484827 4.082645 2.177135 0.000000 10 O 2.443245 4.908080 3.325005 1.209029 0.000000 11 O 2.317260 4.572741 2.381007 1.377644 2.264476 12 C 3.681134 5.876710 3.831805 2.413266 2.692598 13 H 4.309116 6.377107 4.208239 3.247904 3.709958 14 H 4.016176 6.509146 4.373392 2.610015 2.479816 15 H 4.068110 5.891379 4.268817 2.810348 2.925534 16 C 2.582577 2.153316 3.038023 3.100514 3.493218 17 O 3.223796 2.712806 3.469159 3.398955 3.812247 18 O 3.192906 3.208936 3.959849 3.520150 3.477002 19 C 4.216146 4.485476 5.028445 4.061155 3.666829 20 H 4.977323 5.142225 5.850855 4.910308 4.404705 21 H 4.748775 4.597132 5.399082 4.578545 4.318452 22 H 4.017685 4.953113 4.906122 3.502075 2.868107 11 12 13 14 15 11 O 0.000000 12 C 1.452954 0.000000 13 H 2.003343 1.094927 0.000000 14 H 2.103887 1.095184 1.816698 0.000000 15 H 2.075483 1.094860 1.814153 1.804233 0.000000 16 C 3.894764 4.902565 5.687794 5.385811 4.678390 17 O 3.836742 4.627521 5.347213 5.267778 4.183743 18 O 4.611554 5.480707 6.407988 5.724499 5.248023 19 C 5.066660 5.585031 6.592675 5.739014 5.133620 20 H 6.022591 6.546779 7.580710 6.594931 6.135454 21 H 5.364945 5.799008 6.743235 6.101751 5.180752 22 H 4.493334 4.819320 5.875883 4.842273 4.383906 16 17 18 19 20 16 C 0.000000 17 O 1.210970 0.000000 18 O 1.375638 2.267620 0.000000 19 C 2.408301 2.696037 1.455125 0.000000 20 H 3.235196 3.684744 2.004986 1.094428 0.000000 21 H 2.585018 2.414308 2.109927 1.095219 1.816368 22 H 2.829717 3.020973 2.069037 1.096728 1.815603 21 22 21 H 0.000000 22 H 1.809338 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674216 1.988938 -0.168497 2 1 0 2.488687 2.681066 -0.289187 3 6 0 0.497483 1.866182 -0.894403 4 1 0 0.309333 2.034787 -1.941563 5 6 0 1.507470 1.070895 0.907080 6 6 0 -0.408529 1.308393 0.050393 7 1 0 1.790965 1.362063 1.924592 8 1 0 -0.665080 1.818548 0.985971 9 6 0 -1.403653 0.295079 -0.382777 10 8 0 -1.396837 -0.436510 -1.345317 11 8 0 -2.430655 0.285922 0.535418 12 6 0 -3.478928 -0.701267 0.341361 13 1 0 -4.285524 -0.326592 0.980021 14 1 0 -3.774500 -0.745450 -0.712257 15 1 0 -3.104574 -1.671488 0.683776 16 6 0 1.397186 -0.399884 0.751029 17 8 0 0.959608 -1.193518 1.554223 18 8 0 1.943746 -0.792123 -0.448889 19 6 0 1.778490 -2.191300 -0.812733 20 1 0 2.568161 -2.343396 -1.555066 21 1 0 1.904384 -2.839037 0.061391 22 1 0 0.778852 -2.302872 -1.249871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2834714 0.7345223 0.6110332 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 428.8424497026 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 0.000022 0.000140 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150584629230 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009230 0.000027563 0.000022560 2 1 0.000008377 -0.000012933 -0.000011395 3 6 -0.000009238 -0.000020010 -0.000026964 4 1 -0.000006051 0.000014819 0.000004531 5 6 0.000000657 -0.000015596 -0.000005198 6 6 -0.000004398 0.000012597 0.000013100 7 1 -0.000010112 0.000004688 0.000001328 8 1 -0.000007574 0.000001833 0.000000419 9 6 0.000002917 -0.000003112 -0.000000221 10 8 0.000000749 -0.000002983 0.000001591 11 8 0.000000607 -0.000000160 -0.000001607 12 6 -0.000002059 0.000001912 0.000000523 13 1 -0.000000953 -0.000000729 -0.000000046 14 1 -0.000000135 0.000000586 -0.000000027 15 1 0.000000509 -0.000000087 -0.000000191 16 6 0.000023790 -0.000009304 0.000003040 17 8 -0.000002202 0.000000063 0.000000015 18 8 -0.000005853 0.000001085 -0.000002064 19 6 0.000002157 -0.000001179 0.000001601 20 1 0.000001792 -0.000000592 0.000001887 21 1 -0.000003119 0.000000187 0.000000623 22 1 0.000000909 0.000001352 -0.000003505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027563 RMS 0.000008536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026250 RMS 0.000006281 Search for a saddle point. Step number 46 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 10 27 28 30 32 36 37 38 39 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.15333 0.00033 0.00082 0.00412 0.00522 Eigenvalues --- 0.01205 0.01621 0.02086 0.02757 0.03058 Eigenvalues --- 0.03835 0.04870 0.05537 0.06014 0.06027 Eigenvalues --- 0.06051 0.06063 0.06640 0.06953 0.09114 Eigenvalues --- 0.09259 0.11001 0.11185 0.11393 0.11429 Eigenvalues --- 0.13266 0.13433 0.13980 0.14231 0.14388 Eigenvalues --- 0.14655 0.14950 0.15016 0.17612 0.18225 Eigenvalues --- 0.21493 0.21912 0.24308 0.25721 0.25885 Eigenvalues --- 0.25909 0.26228 0.26261 0.26587 0.27048 Eigenvalues --- 0.27691 0.27718 0.30691 0.32317 0.36218 Eigenvalues --- 0.36418 0.39225 0.40300 0.44262 0.50546 Eigenvalues --- 0.51232 0.70477 0.90860 0.91035 0.96717 Eigenvectors required to have negative eigenvalues: D8 A3 A5 D6 D9 1 -0.35169 0.34811 0.33772 -0.30512 -0.27260 D11 R2 D7 R3 R5 1 -0.24916 0.21271 -0.20982 -0.20490 -0.20269 RFO step: Lambda0=1.531355348D-09 Lambda=-2.05360187D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044873 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R2 2.62305 0.00003 0.00000 0.00007 0.00007 2.62312 R3 2.69077 0.00001 0.00000 -0.00002 -0.00002 2.69075 R4 2.03562 0.00000 0.00000 0.00000 0.00000 2.03562 R5 2.68888 0.00001 0.00000 -0.00002 -0.00002 2.68886 R6 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R7 2.80273 0.00001 0.00000 0.00000 0.00000 2.80273 R8 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R9 2.80592 0.00000 0.00000 0.00000 0.00000 2.80592 R10 2.28473 0.00000 0.00000 0.00000 0.00000 2.28474 R11 2.60337 0.00000 0.00000 -0.00001 -0.00001 2.60336 R12 2.74569 0.00000 0.00000 0.00000 0.00000 2.74569 R13 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R14 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 R15 2.06898 0.00000 0.00000 0.00000 0.00000 2.06899 R16 2.28840 0.00000 0.00000 0.00000 0.00000 2.28840 R17 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R18 2.74979 0.00000 0.00000 0.00000 0.00000 2.74979 R19 2.06817 0.00000 0.00000 0.00000 0.00000 2.06817 R20 2.06966 0.00000 0.00000 0.00001 0.00001 2.06967 R21 2.07252 0.00000 0.00000 0.00001 0.00001 2.07252 A1 2.26549 -0.00001 0.00000 -0.00002 -0.00002 2.26547 A2 2.19975 0.00000 0.00000 0.00001 0.00001 2.19976 A3 1.81186 0.00001 0.00000 0.00002 0.00002 1.81188 A4 2.26869 0.00000 0.00000 0.00000 0.00000 2.26869 A5 1.80002 0.00001 0.00000 0.00001 0.00001 1.80003 A6 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 A7 2.09423 0.00000 0.00000 0.00001 0.00001 2.09425 A8 2.17559 0.00000 0.00000 -0.00001 -0.00001 2.17558 A9 1.96111 0.00000 0.00000 0.00002 0.00002 1.96114 A10 2.13335 0.00000 0.00000 0.00002 0.00002 2.13337 A11 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A12 1.99301 0.00000 0.00000 0.00000 0.00000 1.99301 A13 2.26715 0.00000 0.00000 0.00000 0.00000 2.26715 A14 1.88569 0.00000 0.00000 0.00000 0.00000 1.88569 A15 2.13034 0.00000 0.00000 0.00000 0.00000 2.13034 A16 2.04131 0.00000 0.00000 0.00002 0.00002 2.04133 A17 1.79372 0.00000 0.00000 0.00002 0.00002 1.79374 A18 1.92903 0.00000 0.00000 0.00002 0.00002 1.92904 A19 1.88981 0.00000 0.00000 -0.00004 -0.00004 1.88977 A20 1.95643 0.00000 0.00000 -0.00001 -0.00001 1.95642 A21 1.95271 0.00000 0.00000 0.00000 0.00000 1.95271 A22 1.93629 0.00000 0.00000 0.00001 0.00001 1.93629 A23 2.22306 0.00000 0.00000 0.00000 0.00000 2.22307 A24 1.92302 0.00000 0.00000 -0.00001 -0.00001 1.92301 A25 2.13559 0.00000 0.00000 0.00001 0.00001 2.13560 A26 2.03437 0.00000 0.00000 0.00002 0.00002 2.03439 A27 1.79393 0.00000 0.00000 0.00003 0.00003 1.79396 A28 1.93485 0.00000 0.00000 0.00005 0.00005 1.93489 A29 1.87653 0.00000 0.00000 -0.00008 -0.00008 1.87645 A30 1.95652 0.00000 0.00000 -0.00002 -0.00002 1.95650 A31 1.95322 0.00000 0.00000 0.00001 0.00001 1.95323 A32 1.94199 0.00000 0.00000 0.00002 0.00002 1.94201 D1 0.59065 0.00000 0.00000 -0.00016 -0.00016 0.59049 D2 -2.66110 0.00001 0.00000 -0.00005 -0.00005 -2.66115 D3 -2.66567 0.00000 0.00000 -0.00010 -0.00010 -2.66576 D4 0.36577 0.00002 0.00000 0.00002 0.00002 0.36579 D5 0.65181 0.00002 0.00000 0.00008 0.00008 0.65189 D6 -2.12151 0.00002 0.00000 0.00000 0.00000 -2.12151 D7 -2.38081 0.00001 0.00000 0.00002 0.00002 -2.38079 D8 1.12906 0.00001 0.00000 -0.00007 -0.00007 1.12899 D9 1.04941 0.00000 0.00000 -0.00011 -0.00011 1.04930 D10 -2.48417 0.00000 0.00000 -0.00004 -0.00004 -2.48421 D11 -2.19724 0.00001 0.00000 0.00000 0.00000 -2.19724 D12 0.55237 0.00001 0.00000 0.00007 0.00007 0.55244 D13 -2.82251 0.00000 0.00000 0.00004 0.00004 -2.82247 D14 0.37754 0.00000 0.00000 0.00004 0.00004 0.37757 D15 0.66299 0.00000 0.00000 -0.00004 -0.00004 0.66295 D16 -2.42016 0.00000 0.00000 -0.00004 -0.00004 -2.42020 D17 0.38283 0.00000 0.00000 -0.00016 -0.00016 0.38266 D18 -2.76286 0.00000 0.00000 -0.00017 -0.00017 -2.76303 D19 -3.12089 0.00000 0.00000 -0.00009 -0.00009 -3.12099 D20 0.01661 0.00000 0.00000 -0.00010 -0.00010 0.01651 D21 -3.07743 0.00000 0.00000 0.00003 0.00003 -3.07740 D22 0.06046 0.00000 0.00000 0.00002 0.00002 0.06048 D23 -2.86160 0.00000 0.00000 0.00043 0.00043 -2.86117 D24 -0.77101 0.00000 0.00000 0.00044 0.00044 -0.77057 D25 1.35317 0.00000 0.00000 0.00044 0.00044 1.35361 D26 -3.02689 0.00000 0.00000 0.00025 0.00025 -3.02664 D27 0.16969 0.00000 0.00000 0.00025 0.00025 0.16994 D28 -2.79024 0.00001 0.00000 0.00087 0.00087 -2.78937 D29 -0.69665 0.00001 0.00000 0.00089 0.00089 -0.69576 D30 1.42958 0.00001 0.00000 0.00088 0.00088 1.43046 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002550 0.001800 NO RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-9.502337D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051662 0.229190 -0.059548 2 1 0 -1.250660 0.930103 -0.214738 3 6 0 -3.266498 0.107665 -0.720013 4 1 0 -3.514704 0.291100 -1.752057 5 6 0 -2.150370 -0.706985 1.008759 6 6 0 -4.113473 -0.472631 0.265121 7 1 0 -1.812230 -0.429357 2.013278 8 1 0 -4.320742 0.020523 1.221793 9 6 0 -5.123610 -1.487543 -0.127675 10 8 0 -5.165526 -2.203762 -1.100830 11 8 0 -6.096986 -1.520076 0.846683 12 6 0 -7.146868 -2.513118 0.696048 13 1 0 -7.919161 -2.155318 1.384820 14 1 0 -7.500862 -2.543575 -0.339902 15 1 0 -6.746354 -3.485244 1.001463 16 6 0 -2.257963 -2.176028 0.835445 17 8 0 -2.643430 -2.985889 1.649074 18 8 0 -1.776944 -2.544682 -0.399502 19 6 0 -1.951965 -3.939270 -0.776174 20 1 0 -1.203627 -4.073276 -1.563449 21 1 0 -1.773089 -4.599656 0.079049 22 1 0 -2.973496 -4.052008 -1.159041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075625 0.000000 3 C 1.388095 2.235019 0.000000 4 H 2.238060 2.810262 1.077205 0.000000 5 C 1.423884 2.233043 2.213153 3.237234 0.000000 6 C 2.202051 3.223915 1.422885 2.238486 2.112272 7 H 2.188063 2.669747 3.142319 4.194667 1.095662 8 H 2.614211 3.509467 2.211252 3.093007 2.298948 9 C 3.519755 4.566435 2.518813 2.896681 3.277332 10 O 4.086523 5.092391 3.015630 3.061641 3.972640 11 O 4.499537 5.533251 3.621567 4.086807 4.032761 12 C 5.835435 6.888438 4.891934 5.200911 5.322114 13 H 6.496124 7.519795 5.585579 5.934998 5.959701 14 H 6.120507 7.151723 5.010330 5.091073 5.815472 15 H 6.079711 7.153816 5.289790 5.682095 5.370460 16 C 2.574616 3.430102 2.941403 3.789630 1.483139 17 O 3.688673 4.555063 3.945993 4.802652 2.417957 18 O 2.808096 3.519268 3.058830 3.590387 2.345160 19 C 4.230786 4.951549 4.255448 4.614167 3.697705 20 H 4.635957 5.182185 4.737836 4.942108 4.341024 21 H 4.838859 5.562147 5.002763 5.505058 4.019899 22 H 4.515232 5.355493 4.193027 4.416691 4.070144 6 7 8 9 10 6 C 0.000000 7 H 2.890268 0.000000 8 H 1.096075 2.668609 0.000000 9 C 1.484827 4.082729 2.177136 0.000000 10 O 2.443246 4.908236 3.325008 1.209032 0.000000 11 O 2.317257 4.572718 2.381007 1.377641 2.264477 12 C 3.681137 5.876694 3.831806 2.413276 2.692618 13 H 4.309109 6.377187 4.208264 3.247872 3.709894 14 H 4.016126 6.509064 4.373403 2.609899 2.479573 15 H 4.068181 5.891332 4.268787 2.810527 2.925893 16 C 2.582586 2.153330 3.037953 3.100572 3.493401 17 O 3.223789 2.712821 3.469072 3.398995 3.812435 18 O 3.192881 3.208949 3.959770 3.520171 3.477150 19 C 4.215922 4.485540 5.028214 4.060892 3.666655 20 H 4.977501 5.142132 5.850911 4.910573 4.405194 21 H 4.748089 4.597192 5.398375 4.577550 4.317527 22 H 4.017428 4.953358 4.906012 3.501883 2.867820 11 12 13 14 15 11 O 0.000000 12 C 1.452955 0.000000 13 H 2.003359 1.094927 0.000000 14 H 2.103902 1.095186 1.816696 0.000000 15 H 2.075457 1.094860 1.814151 1.804240 0.000000 16 C 3.894676 4.902495 5.687830 5.385585 4.678382 17 O 3.836599 4.627389 5.347244 5.267477 4.183627 18 O 4.611459 5.480631 6.407983 5.724228 5.248084 19 C 5.066297 5.584655 6.592406 5.738341 5.133448 20 H 6.022668 6.546872 7.580848 6.594863 6.135664 21 H 5.363689 5.797571 6.741960 6.100030 5.179394 22 H 4.493306 4.819396 5.876076 4.841839 4.384456 16 17 18 19 20 16 C 0.000000 17 O 1.210971 0.000000 18 O 1.375638 2.267625 0.000000 19 C 2.408314 2.696087 1.455126 0.000000 20 H 3.235099 3.684527 2.005010 1.094426 0.000000 21 H 2.584803 2.413859 2.109963 1.095222 1.816359 22 H 2.830064 3.021765 2.068978 1.096732 1.815609 21 22 21 H 0.000000 22 H 1.809354 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674463 1.988768 -0.168477 2 1 0 2.489006 2.680801 -0.289219 3 6 0 0.497701 1.866093 -0.894417 4 1 0 0.309564 2.034772 -1.941567 5 6 0 1.507647 1.070768 0.907114 6 6 0 -0.408387 1.308420 0.050361 7 1 0 1.791138 1.361931 1.924627 8 1 0 -0.664850 1.818565 0.985969 9 6 0 -1.403628 0.295225 -0.382813 10 8 0 -1.396962 -0.436268 -1.345431 11 8 0 -2.430532 0.286041 0.535488 12 6 0 -3.478890 -0.701067 0.341475 13 1 0 -4.285566 -0.326164 0.979899 14 1 0 -3.774286 -0.745482 -0.712185 15 1 0 -3.104680 -1.671235 0.684200 16 6 0 1.397179 -0.399997 0.751069 17 8 0 0.959501 -1.193574 1.554264 18 8 0 1.943690 -0.792295 -0.448851 19 6 0 1.777994 -2.191373 -0.812876 20 1 0 2.568247 -2.343921 -1.554495 21 1 0 1.902706 -2.839239 0.061326 22 1 0 0.778680 -2.302291 -1.250930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2834556 0.7345318 0.6110575 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 428.8433497206 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000006 0.000050 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150584645777 A.U. after 9 cycles NFock= 8 Conv=0.68D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013588 0.000018035 0.000015801 2 1 0.000006099 -0.000009845 -0.000008300 3 6 0.000004014 -0.000018376 -0.000004890 4 1 -0.000003083 0.000009533 0.000003261 5 6 0.000015429 -0.000010679 -0.000007946 6 6 -0.000010834 0.000016821 -0.000001487 7 1 -0.000005999 0.000003581 0.000000049 8 1 -0.000005541 -0.000000390 0.000001293 9 6 0.000002348 -0.000001452 -0.000001327 10 8 0.000002056 -0.000002511 0.000002191 11 8 -0.000000616 0.000000719 -0.000000522 12 6 -0.000001239 0.000001610 -0.000000081 13 1 -0.000000253 -0.000000297 -0.000000017 14 1 -0.000000149 0.000000309 0.000000061 15 1 0.000000232 -0.000000066 -0.000000533 16 6 0.000018094 -0.000006761 0.000005727 17 8 -0.000002285 -0.000000149 -0.000000316 18 8 -0.000008765 0.000001044 -0.000003390 19 6 0.000003874 -0.000000630 0.000000436 20 1 0.000001831 -0.000001329 0.000001477 21 1 -0.000002935 0.000000160 0.000000684 22 1 0.000001311 0.000000674 -0.000002171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018376 RMS 0.000006652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032290 RMS 0.000007552 Search for a saddle point. Step number 47 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 10 27 28 30 32 36 37 38 39 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.15732 0.00042 0.00087 0.00325 0.00519 Eigenvalues --- 0.01080 0.01622 0.02049 0.02747 0.03005 Eigenvalues --- 0.03823 0.04868 0.05540 0.06014 0.06027 Eigenvalues --- 0.06051 0.06063 0.06627 0.06931 0.09104 Eigenvalues --- 0.09258 0.11003 0.11179 0.11393 0.11429 Eigenvalues --- 0.13265 0.13429 0.13981 0.14236 0.14390 Eigenvalues --- 0.14655 0.14951 0.15016 0.17612 0.18226 Eigenvalues --- 0.21495 0.21912 0.24307 0.25738 0.25885 Eigenvalues --- 0.25909 0.26228 0.26263 0.26589 0.27045 Eigenvalues --- 0.27691 0.27718 0.30684 0.32273 0.36218 Eigenvalues --- 0.36418 0.39244 0.40301 0.44389 0.50546 Eigenvalues --- 0.51235 0.70477 0.90862 0.91035 0.96774 Eigenvectors required to have negative eigenvalues: A3 D8 A5 D6 D9 1 0.35304 -0.35161 0.34304 -0.29645 -0.27229 D11 R2 R3 D7 R5 1 -0.24059 0.21485 -0.20653 -0.20605 -0.20458 RFO step: Lambda0=2.043121811D-09 Lambda=-6.86644451D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00188012 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00000 0.00000 0.00001 0.00001 2.03264 R2 2.62312 0.00001 0.00000 -0.00011 -0.00011 2.62301 R3 2.69075 0.00000 0.00000 0.00004 0.00004 2.69079 R4 2.03562 0.00000 0.00000 0.00000 0.00000 2.03563 R5 2.68886 0.00000 0.00000 0.00003 0.00003 2.68889 R6 2.07050 0.00000 0.00000 0.00001 0.00001 2.07051 R7 2.80273 0.00001 0.00000 -0.00001 -0.00001 2.80272 R8 2.07128 0.00000 0.00000 -0.00001 -0.00001 2.07127 R9 2.80592 0.00000 0.00000 0.00000 0.00000 2.80592 R10 2.28474 0.00000 0.00000 0.00000 0.00000 2.28474 R11 2.60336 0.00000 0.00000 -0.00001 -0.00001 2.60335 R12 2.74569 0.00000 0.00000 0.00000 0.00000 2.74569 R13 2.06911 0.00000 0.00000 -0.00001 -0.00001 2.06910 R14 2.06960 0.00000 0.00000 0.00003 0.00003 2.06963 R15 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R16 2.28840 0.00000 0.00000 0.00000 0.00000 2.28841 R17 2.59958 0.00000 0.00000 -0.00001 -0.00001 2.59957 R18 2.74979 0.00000 0.00000 0.00000 0.00000 2.74979 R19 2.06817 0.00000 0.00000 -0.00001 -0.00001 2.06816 R20 2.06967 0.00000 0.00000 0.00003 0.00003 2.06970 R21 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 A1 2.26547 -0.00002 0.00000 0.00004 0.00004 2.26552 A2 2.19976 -0.00001 0.00000 -0.00004 -0.00004 2.19972 A3 1.81188 0.00003 0.00000 0.00002 0.00002 1.81190 A4 2.26869 -0.00001 0.00000 0.00000 0.00000 2.26870 A5 1.80003 0.00003 0.00000 0.00001 0.00001 1.80005 A6 2.20883 -0.00001 0.00000 0.00000 0.00000 2.20883 A7 2.09425 0.00000 0.00000 -0.00009 -0.00009 2.09415 A8 2.17558 0.00001 0.00000 0.00010 0.00010 2.17568 A9 1.96114 0.00000 0.00000 -0.00003 -0.00003 1.96111 A10 2.13337 0.00000 0.00000 0.00004 0.00004 2.13341 A11 2.09504 0.00000 0.00000 -0.00009 -0.00009 2.09495 A12 1.99301 0.00000 0.00000 0.00004 0.00004 1.99305 A13 2.26715 0.00000 0.00000 -0.00003 -0.00003 2.26712 A14 1.88569 0.00000 0.00000 -0.00001 -0.00001 1.88568 A15 2.13034 0.00000 0.00000 0.00004 0.00004 2.13038 A16 2.04133 0.00000 0.00000 0.00009 0.00009 2.04142 A17 1.79374 0.00000 0.00000 0.00013 0.00013 1.79388 A18 1.92904 0.00000 0.00000 0.00019 0.00019 1.92923 A19 1.88977 0.00000 0.00000 -0.00030 -0.00030 1.88947 A20 1.95642 0.00000 0.00000 -0.00005 -0.00005 1.95637 A21 1.95271 0.00000 0.00000 0.00001 0.00001 1.95271 A22 1.93629 0.00000 0.00000 0.00002 0.00002 1.93631 A23 2.22307 0.00000 0.00000 0.00000 0.00000 2.22307 A24 1.92301 0.00000 0.00000 -0.00003 -0.00003 1.92299 A25 2.13560 0.00000 0.00000 0.00003 0.00003 2.13562 A26 2.03439 0.00000 0.00000 0.00011 0.00011 2.03450 A27 1.79396 0.00000 0.00000 0.00016 0.00016 1.79412 A28 1.93489 0.00000 0.00000 0.00015 0.00015 1.93505 A29 1.87645 0.00000 0.00000 -0.00027 -0.00027 1.87618 A30 1.95650 0.00000 0.00000 -0.00006 -0.00006 1.95644 A31 1.95323 0.00000 0.00000 0.00005 0.00005 1.95328 A32 1.94201 0.00000 0.00000 -0.00003 -0.00003 1.94198 D1 0.59049 0.00000 0.00000 -0.00029 -0.00029 0.59020 D2 -2.66115 0.00001 0.00000 -0.00015 -0.00015 -2.66129 D3 -2.66576 0.00001 0.00000 -0.00015 -0.00015 -2.66591 D4 0.36579 0.00002 0.00000 0.00000 0.00000 0.36579 D5 0.65189 0.00001 0.00000 0.00027 0.00027 0.65216 D6 -2.12151 0.00002 0.00000 0.00037 0.00037 -2.12114 D7 -2.38079 0.00000 0.00000 0.00012 0.00012 -2.38067 D8 1.12899 0.00001 0.00000 0.00023 0.00023 1.12922 D9 1.04930 0.00000 0.00000 0.00023 0.00023 1.04952 D10 -2.48421 0.00000 0.00000 0.00021 0.00021 -2.48400 D11 -2.19724 0.00001 0.00000 0.00036 0.00036 -2.19688 D12 0.55244 0.00001 0.00000 0.00034 0.00034 0.55278 D13 -2.82247 0.00000 0.00000 -0.00006 -0.00006 -2.82253 D14 0.37757 0.00000 0.00000 -0.00009 -0.00009 0.37748 D15 0.66295 0.00000 0.00000 0.00005 0.00005 0.66300 D16 -2.42020 0.00000 0.00000 0.00002 0.00002 -2.42018 D17 0.38266 0.00000 0.00000 -0.00039 -0.00039 0.38227 D18 -2.76303 0.00000 0.00000 -0.00031 -0.00031 -2.76334 D19 -3.12099 0.00000 0.00000 -0.00041 -0.00041 -3.12139 D20 0.01651 0.00000 0.00000 -0.00033 -0.00033 0.01618 D21 -3.07740 0.00000 0.00000 -0.00008 -0.00008 -3.07748 D22 0.06048 0.00000 0.00000 0.00000 0.00000 0.06048 D23 -2.86117 0.00000 0.00000 0.00403 0.00403 -2.85713 D24 -0.77057 0.00000 0.00000 0.00414 0.00414 -0.76642 D25 1.35361 0.00000 0.00000 0.00409 0.00409 1.35770 D26 -3.02664 0.00000 0.00000 -0.00037 -0.00037 -3.02701 D27 0.16994 0.00000 0.00000 -0.00040 -0.00040 0.16954 D28 -2.78937 0.00001 0.00000 0.00358 0.00358 -2.78579 D29 -0.69576 0.00001 0.00000 0.00368 0.00368 -0.69208 D30 1.43046 0.00001 0.00000 0.00356 0.00356 1.43402 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007704 0.001800 NO RMS Displacement 0.001880 0.001200 NO Predicted change in Energy=-3.331068D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051827 0.229181 -0.059610 2 1 0 -1.250685 0.929919 -0.214892 3 6 0 -3.266792 0.107978 -0.719773 4 1 0 -3.515258 0.291782 -1.751691 5 6 0 -2.150386 -0.707213 1.008544 6 6 0 -4.113630 -0.472416 0.265444 7 1 0 -1.812026 -0.429703 2.013027 8 1 0 -4.320794 0.020616 1.222192 9 6 0 -5.123789 -1.487277 -0.127432 10 8 0 -5.165929 -2.203071 -1.100891 11 8 0 -6.096866 -1.520255 0.847203 12 6 0 -7.146814 -2.513229 0.696576 13 1 0 -7.920681 -2.153463 1.382544 14 1 0 -7.498400 -2.546395 -0.340129 15 1 0 -6.747180 -3.484596 1.005540 16 6 0 -2.257950 -2.176238 0.835102 17 8 0 -2.643243 -2.986199 1.648715 18 8 0 -1.777171 -2.544708 -0.399987 19 6 0 -1.951698 -3.939334 -0.776742 20 1 0 -1.201003 -4.074147 -1.561624 21 1 0 -1.775969 -4.599660 0.079202 22 1 0 -2.972130 -4.051409 -1.162716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075627 0.000000 3 C 1.388036 2.234990 0.000000 4 H 2.238010 2.810207 1.077207 0.000000 5 C 1.423903 2.233038 2.213137 3.237246 0.000000 6 C 2.202028 3.223929 1.422899 2.238499 2.112262 7 H 2.188026 2.669700 3.142235 4.194597 1.095667 8 H 2.614331 3.509646 2.211285 3.092959 2.299142 9 C 3.519628 4.566336 2.518759 2.896660 3.277204 10 O 4.086288 5.092127 3.015447 3.061461 3.972506 11 O 4.499464 5.533251 3.621584 4.086859 4.032589 12 C 5.835369 6.888424 4.891967 5.200989 5.321965 13 H 6.496171 7.519833 5.585027 5.933835 5.960521 14 H 6.119450 7.150831 5.009624 5.090498 5.814014 15 H 6.080545 7.154639 5.291162 5.684071 5.370697 16 C 2.574692 3.430055 2.941605 3.789913 1.483134 17 O 3.688742 4.555022 3.946198 4.802950 2.417955 18 O 2.808159 3.519159 3.059081 3.590783 2.345131 19 C 4.230937 4.951436 4.255990 4.614931 3.697746 20 H 4.636656 5.182357 4.739869 4.945021 4.340890 21 H 4.838706 5.562252 5.002276 5.504861 4.019329 22 H 4.515225 5.354939 4.193271 4.416467 4.071029 6 7 8 9 10 6 C 0.000000 7 H 2.890199 0.000000 8 H 1.096068 2.668731 0.000000 9 C 1.484829 4.082622 2.177161 0.000000 10 O 2.443230 4.908155 3.325020 1.209033 0.000000 11 O 2.317248 4.572560 2.381036 1.377635 2.264498 12 C 3.681169 5.876572 3.831845 2.413337 2.692767 13 H 4.308999 6.378442 4.208505 3.247527 3.709255 14 H 4.015567 6.507886 4.373508 2.608783 2.477308 15 H 4.068975 5.890938 4.268583 2.812171 2.929115 16 C 2.582841 2.153309 3.038310 3.100673 3.493584 17 O 3.224063 2.712806 3.469443 3.399202 3.812816 18 O 3.193154 3.208910 3.960098 3.520270 3.477307 19 C 4.216589 4.485514 5.028873 4.061570 3.667555 20 H 4.979361 5.141347 5.852334 4.912947 4.408382 21 H 4.746945 4.596685 5.397176 4.575754 4.316026 22 H 4.018937 4.954588 4.907960 3.503744 2.869307 11 12 13 14 15 11 O 0.000000 12 C 1.452955 0.000000 13 H 2.003458 1.094922 0.000000 14 H 2.104048 1.095202 1.816678 0.000000 15 H 2.075239 1.094861 1.814153 1.804266 0.000000 16 C 3.894578 4.902422 5.689176 5.383354 4.679106 17 O 3.836525 4.627356 5.349359 5.265119 4.183823 18 O 4.611372 5.480558 6.408838 5.721543 5.249751 19 C 5.066711 5.585130 6.593982 5.735574 5.136143 20 H 6.024474 6.548939 7.583615 6.594185 6.139868 21 H 5.361223 5.794853 6.740924 6.094092 5.178263 22 H 4.495608 4.821924 5.879515 4.840334 4.390172 16 17 18 19 20 16 C 0.000000 17 O 1.210972 0.000000 18 O 1.375632 2.267637 0.000000 19 C 2.408389 2.696209 1.455124 0.000000 20 H 3.234732 3.683743 2.005131 1.094421 0.000000 21 H 2.583924 2.412217 2.110083 1.095240 1.816331 22 H 2.831536 3.024398 2.068775 1.096731 1.815636 21 22 21 H 0.000000 22 H 1.809348 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674055 1.989008 -0.168263 2 1 0 2.488650 2.680993 -0.288953 3 6 0 0.497304 1.866448 -0.894128 4 1 0 0.309070 2.035443 -1.941211 5 6 0 1.507348 1.070784 0.907178 6 6 0 -0.408734 1.308553 0.050588 7 1 0 1.790824 1.361899 1.924715 8 1 0 -0.665355 1.818557 0.986220 9 6 0 -1.403747 0.295232 -0.382827 10 8 0 -1.396985 -0.435862 -1.345747 11 8 0 -2.430539 0.285460 0.535585 12 6 0 -3.478764 -0.701757 0.341406 13 1 0 -4.287016 -0.325039 0.976753 14 1 0 -3.771535 -0.748986 -0.712882 15 1 0 -3.105531 -1.671032 0.687706 16 6 0 1.397186 -0.399986 0.751023 17 8 0 0.959664 -1.193718 1.554154 18 8 0 1.943755 -0.792042 -0.448944 19 6 0 1.778853 -2.191200 -0.813018 20 1 0 2.571479 -2.344422 -1.551952 21 1 0 1.900328 -2.838927 0.061764 22 1 0 0.780917 -2.301688 -1.254304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2833431 0.7345053 0.6110237 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 428.8369253242 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 0.000033 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150584679409 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018483 0.000018715 0.000006019 2 1 0.000005634 -0.000008683 -0.000008831 3 6 -0.000005799 0.000005391 -0.000027566 4 1 -0.000004970 0.000007421 0.000002435 5 6 -0.000024221 -0.000008920 0.000006279 6 6 0.000014196 -0.000012739 0.000022770 7 1 -0.000009489 0.000001832 0.000002643 8 1 -0.000001433 0.000001050 0.000000319 9 6 0.000001149 -0.000003857 0.000000940 10 8 -0.000001363 -0.000002062 0.000002843 11 8 -0.000002929 0.000004587 -0.000002595 12 6 0.000000806 -0.000001247 -0.000000976 13 1 0.000001056 -0.000000051 0.000001015 14 1 -0.000000876 0.000000520 0.000000167 15 1 0.000000004 -0.000000268 -0.000000715 16 6 0.000010756 -0.000003538 -0.000008673 17 8 0.000000198 0.000001074 0.000000878 18 8 0.000000147 0.000000719 0.000001195 19 6 -0.000001191 -0.000001423 0.000002663 20 1 0.000000106 0.000001329 0.000000988 21 1 -0.000000652 0.000000056 -0.000000018 22 1 0.000000387 0.000000095 -0.000001778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027566 RMS 0.000007600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044884 RMS 0.000009262 Search for a saddle point. Step number 48 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 10 27 28 30 32 36 37 38 39 40 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15575 0.00050 0.00076 0.00416 0.00526 Eigenvalues --- 0.00999 0.01631 0.01945 0.02740 0.03005 Eigenvalues --- 0.03805 0.04872 0.05536 0.06014 0.06027 Eigenvalues --- 0.06052 0.06062 0.06628 0.06942 0.09095 Eigenvalues --- 0.09257 0.10986 0.11172 0.11393 0.11429 Eigenvalues --- 0.13259 0.13431 0.13962 0.14240 0.14390 Eigenvalues --- 0.14655 0.14952 0.15016 0.17609 0.18226 Eigenvalues --- 0.21497 0.21911 0.24306 0.25661 0.25884 Eigenvalues --- 0.25909 0.26228 0.26262 0.26581 0.27043 Eigenvalues --- 0.27691 0.27718 0.30664 0.31863 0.36218 Eigenvalues --- 0.36414 0.39223 0.40285 0.44087 0.50545 Eigenvalues --- 0.51223 0.70474 0.90840 0.91035 0.96381 Eigenvectors required to have negative eigenvalues: D8 A3 A5 D6 D9 1 -0.35473 0.35119 0.34157 -0.29787 -0.27129 D11 R2 D7 R3 R5 1 -0.23923 0.21498 -0.20737 -0.20634 -0.20438 RFO step: Lambda0=2.553599786D-08 Lambda=-4.10102062D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087351 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R2 2.62301 0.00000 0.00000 0.00006 0.00006 2.62307 R3 2.69079 0.00001 0.00000 -0.00002 -0.00002 2.69077 R4 2.03563 0.00000 0.00000 0.00000 0.00000 2.03562 R5 2.68889 0.00002 0.00000 -0.00001 -0.00001 2.68888 R6 2.07051 0.00000 0.00000 -0.00001 -0.00001 2.07050 R7 2.80272 0.00000 0.00000 -0.00001 -0.00001 2.80271 R8 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R9 2.80592 0.00000 0.00000 -0.00001 -0.00001 2.80591 R10 2.28474 0.00000 0.00000 0.00000 0.00000 2.28475 R11 2.60335 0.00000 0.00000 0.00000 0.00000 2.60335 R12 2.74569 0.00000 0.00000 0.00000 0.00000 2.74569 R13 2.06910 0.00000 0.00000 0.00000 0.00000 2.06911 R14 2.06963 0.00000 0.00000 -0.00001 -0.00001 2.06962 R15 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R16 2.28841 0.00000 0.00000 0.00001 0.00001 2.28841 R17 2.59957 0.00000 0.00000 -0.00001 -0.00001 2.59956 R18 2.74979 0.00000 0.00000 0.00001 0.00001 2.74979 R19 2.06816 0.00000 0.00000 -0.00001 -0.00001 2.06815 R20 2.06970 0.00000 0.00000 0.00001 0.00001 2.06971 R21 2.07252 0.00000 0.00000 0.00002 0.00002 2.07254 A1 2.26552 0.00002 0.00000 -0.00002 -0.00002 2.26550 A2 2.19972 0.00002 0.00000 0.00002 0.00002 2.19973 A3 1.81190 -0.00004 0.00000 0.00002 0.00002 1.81191 A4 2.26870 0.00003 0.00000 0.00001 0.00001 2.26871 A5 1.80005 -0.00004 0.00000 0.00002 0.00002 1.80007 A6 2.20883 0.00002 0.00000 -0.00002 -0.00002 2.20880 A7 2.09415 0.00001 0.00000 0.00007 0.00007 2.09423 A8 2.17568 -0.00001 0.00000 -0.00006 -0.00006 2.17562 A9 1.96111 0.00000 0.00000 0.00006 0.00006 1.96117 A10 2.13341 0.00000 0.00000 -0.00003 -0.00003 2.13338 A11 2.09495 0.00001 0.00000 0.00006 0.00006 2.09501 A12 1.99305 0.00000 0.00000 0.00000 0.00000 1.99305 A13 2.26712 0.00000 0.00000 0.00002 0.00002 2.26714 A14 1.88568 0.00000 0.00000 0.00000 0.00000 1.88568 A15 2.13038 0.00000 0.00000 -0.00002 -0.00002 2.13035 A16 2.04142 0.00000 0.00000 -0.00003 -0.00003 2.04138 A17 1.79388 0.00000 0.00000 -0.00005 -0.00005 1.79382 A18 1.92923 0.00000 0.00000 -0.00006 -0.00006 1.92917 A19 1.88947 0.00000 0.00000 0.00010 0.00010 1.88957 A20 1.95637 0.00000 0.00000 0.00002 0.00002 1.95639 A21 1.95271 0.00000 0.00000 -0.00001 -0.00001 1.95271 A22 1.93631 0.00000 0.00000 0.00000 0.00000 1.93631 A23 2.22307 0.00000 0.00000 -0.00004 -0.00004 2.22303 A24 1.92299 0.00000 0.00000 0.00003 0.00003 1.92301 A25 2.13562 0.00000 0.00000 0.00001 0.00001 2.13563 A26 2.03450 0.00000 0.00000 0.00000 0.00000 2.03450 A27 1.79412 0.00000 0.00000 0.00003 0.00003 1.79415 A28 1.93505 0.00000 0.00000 0.00007 0.00007 1.93511 A29 1.87618 0.00000 0.00000 -0.00013 -0.00013 1.87605 A30 1.95644 0.00000 0.00000 -0.00002 -0.00002 1.95642 A31 1.95328 0.00000 0.00000 0.00001 0.00001 1.95329 A32 1.94198 0.00000 0.00000 0.00004 0.00004 1.94201 D1 0.59020 0.00000 0.00000 -0.00032 -0.00032 0.58988 D2 -2.66129 0.00000 0.00000 -0.00019 -0.00019 -2.66148 D3 -2.66591 -0.00001 0.00000 -0.00018 -0.00018 -2.66609 D4 0.36579 -0.00001 0.00000 -0.00006 -0.00006 0.36573 D5 0.65216 0.00001 0.00000 0.00015 0.00015 0.65231 D6 -2.12114 0.00001 0.00000 -0.00013 -0.00013 -2.12127 D7 -2.38067 0.00001 0.00000 0.00003 0.00003 -2.38064 D8 1.12922 0.00001 0.00000 -0.00026 -0.00026 1.12896 D9 1.04952 0.00000 0.00000 -0.00016 -0.00016 1.04936 D10 -2.48400 0.00000 0.00000 -0.00006 -0.00006 -2.48406 D11 -2.19688 0.00000 0.00000 -0.00004 -0.00004 -2.19691 D12 0.55278 0.00000 0.00000 0.00007 0.00007 0.55285 D13 -2.82253 0.00000 0.00000 -0.00005 -0.00005 -2.82258 D14 0.37748 0.00000 0.00000 -0.00006 -0.00006 0.37742 D15 0.66300 0.00000 0.00000 -0.00032 -0.00032 0.66268 D16 -2.42018 0.00000 0.00000 -0.00033 -0.00033 -2.42051 D17 0.38227 0.00000 0.00000 0.00020 0.00020 0.38247 D18 -2.76334 0.00000 0.00000 0.00014 0.00014 -2.76320 D19 -3.12139 0.00000 0.00000 0.00029 0.00029 -3.12111 D20 0.01618 0.00000 0.00000 0.00023 0.00023 0.01641 D21 -3.07748 0.00000 0.00000 0.00010 0.00010 -3.07738 D22 0.06048 0.00000 0.00000 0.00006 0.00006 0.06053 D23 -2.85713 0.00000 0.00000 -0.00136 -0.00136 -2.85850 D24 -0.76642 0.00000 0.00000 -0.00140 -0.00140 -0.76782 D25 1.35770 0.00000 0.00000 -0.00137 -0.00137 1.35633 D26 -3.02701 0.00000 0.00000 0.00056 0.00056 -3.02645 D27 0.16954 0.00000 0.00000 0.00056 0.00056 0.17010 D28 -2.78579 0.00000 0.00000 0.00109 0.00109 -2.78470 D29 -0.69208 0.00000 0.00000 0.00112 0.00112 -0.69096 D30 1.43402 0.00000 0.00000 0.00112 0.00112 1.43514 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004485 0.001800 NO RMS Displacement 0.000874 0.001200 YES Predicted change in Energy=-7.737121D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051669 0.229319 -0.059623 2 1 0 -1.250569 0.930074 -0.215027 3 6 0 -3.266593 0.107862 -0.719886 4 1 0 -3.515043 0.291626 -1.751814 5 6 0 -2.150175 -0.706921 1.008656 6 6 0 -4.113436 -0.472565 0.265296 7 1 0 -1.811971 -0.429279 2.013149 8 1 0 -4.320630 0.020476 1.222034 9 6 0 -5.123481 -1.487560 -0.127510 10 8 0 -5.165450 -2.203593 -1.100804 11 8 0 -6.096681 -1.520410 0.847006 12 6 0 -7.146456 -2.513582 0.696468 13 1 0 -7.919860 -2.154499 1.383320 14 1 0 -7.498822 -2.546019 -0.339988 15 1 0 -6.746392 -3.485107 1.004377 16 6 0 -2.257834 -2.175949 0.835339 17 8 0 -2.643056 -2.985799 1.649102 18 8 0 -1.777265 -2.544568 -0.399784 19 6 0 -1.952580 -3.939064 -0.776672 20 1 0 -1.201189 -4.074567 -1.560763 21 1 0 -1.778342 -4.599564 0.079446 22 1 0 -2.972726 -4.050150 -1.163719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075626 0.000000 3 C 1.388070 2.235009 0.000000 4 H 2.238047 2.810191 1.077205 0.000000 5 C 1.423892 2.233035 2.213169 3.237307 0.000000 6 C 2.202066 3.223990 1.422892 2.238480 2.112321 7 H 2.188056 2.669790 3.142281 4.194652 1.095661 8 H 2.614277 3.509670 2.211263 3.092938 2.299024 9 C 3.519702 4.566405 2.518792 2.896712 3.277318 10 O 4.086410 5.092226 3.015556 3.061662 3.972623 11 O 4.499516 5.533316 3.621577 4.086832 4.032716 12 C 5.835412 6.888474 4.891970 5.201004 5.322059 13 H 6.496178 7.519890 5.585217 5.934223 5.960295 14 H 6.119851 7.151189 5.009907 5.090774 5.814563 15 H 6.080253 7.154358 5.290701 5.683478 5.370619 16 C 2.574640 3.430048 2.941447 3.789837 1.483130 17 O 3.688694 4.555004 3.946092 4.802927 2.417931 18 O 2.808105 3.519188 3.058749 3.590523 2.345147 19 C 4.230768 4.951442 4.255287 4.614210 3.697728 20 H 4.636827 5.182652 4.739797 4.945105 4.340914 21 H 4.838611 5.562568 5.001368 5.503943 4.019249 22 H 4.514557 5.354295 4.191945 4.414859 4.070993 6 7 8 9 10 6 C 0.000000 7 H 2.890261 0.000000 8 H 1.096069 2.668617 0.000000 9 C 1.484824 4.082705 2.177156 0.000000 10 O 2.443240 4.908229 3.325023 1.209036 0.000000 11 O 2.317246 4.572658 2.381036 1.377635 2.264486 12 C 3.681151 5.876624 3.831835 2.413315 2.692706 13 H 4.309030 6.378039 4.208442 3.247638 3.709455 14 H 4.015771 6.508312 4.373524 2.609162 2.478048 15 H 4.068674 5.891029 4.268584 2.811620 2.928045 16 C 2.582581 2.153343 3.037918 3.100466 3.493371 17 O 3.223862 2.712753 3.469054 3.399056 3.812650 18 O 3.192683 3.209034 3.959602 3.519738 3.476707 19 C 4.215640 4.485695 5.027967 4.060283 3.665987 20 H 4.978965 5.141403 5.851859 4.912351 4.407660 21 H 4.745454 4.596914 5.395694 4.573550 4.313487 22 H 4.017763 4.954851 4.907001 3.502334 2.867363 11 12 13 14 15 11 O 0.000000 12 C 1.452956 0.000000 13 H 2.003418 1.094924 0.000000 14 H 2.104003 1.095196 1.816686 0.000000 15 H 2.075313 1.094861 1.814150 1.804260 0.000000 16 C 3.894433 4.902235 5.688521 5.383892 4.678634 17 O 3.836437 4.627215 5.348491 5.265772 4.183581 18 O 4.610937 5.480049 6.408048 5.721869 5.248667 19 C 5.065550 5.583771 6.592319 5.735161 5.134088 20 H 6.023862 6.548127 7.582534 6.594462 6.138134 21 H 5.358954 5.792123 6.737705 6.092361 5.174846 22 H 4.494630 4.820930 5.878353 4.840092 4.388676 16 17 18 19 20 16 C 0.000000 17 O 1.210977 0.000000 18 O 1.375629 2.267645 0.000000 19 C 2.408388 2.696266 1.455129 0.000000 20 H 3.234587 3.683427 2.005152 1.094417 0.000000 21 H 2.583640 2.411594 2.110136 1.095243 1.816319 22 H 2.831948 3.025473 2.068695 1.096742 1.815649 21 22 21 H 0.000000 22 H 1.809383 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674898 1.988478 -0.168518 2 1 0 2.489723 2.680152 -0.289424 3 6 0 0.498083 1.866106 -0.894376 4 1 0 0.309846 2.035098 -1.941457 5 6 0 1.507962 1.070515 0.907095 6 6 0 -0.408103 1.308570 0.050401 7 1 0 1.791483 1.361685 1.924596 8 1 0 -0.664473 1.818718 0.986024 9 6 0 -1.403445 0.295496 -0.382817 10 8 0 -1.396894 -0.435871 -1.345535 11 8 0 -2.430280 0.286291 0.535553 12 6 0 -3.478748 -0.700713 0.341597 13 1 0 -4.286391 -0.324324 0.977916 14 1 0 -3.772410 -0.747124 -0.712473 15 1 0 -3.105385 -1.670303 0.686874 16 6 0 1.397101 -0.400218 0.751120 17 8 0 0.959393 -1.193635 1.554466 18 8 0 1.943205 -0.792680 -0.448922 19 6 0 1.776939 -2.191651 -0.813113 20 1 0 2.570087 -2.345897 -1.551268 21 1 0 1.896728 -2.839556 0.061773 22 1 0 0.779277 -2.300789 -1.255383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2833594 0.7346157 0.6111279 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 428.8481698771 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 -0.000029 0.000182 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150584684787 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000730 0.000009345 0.000004005 2 1 0.000002489 -0.000003734 -0.000004225 3 6 -0.000000941 0.000002186 -0.000007976 4 1 -0.000000152 0.000001592 0.000000569 5 6 -0.000005418 -0.000007299 -0.000002612 6 6 0.000000105 0.000005344 0.000007583 7 1 -0.000002268 0.000001675 0.000000013 8 1 -0.000005539 0.000000372 0.000001712 9 6 -0.000000081 -0.000001849 -0.000001633 10 8 0.000001462 -0.000001482 0.000002558 11 8 -0.000001941 0.000002381 -0.000001501 12 6 -0.000000581 0.000000879 0.000000488 13 1 -0.000000027 -0.000000486 0.000000269 14 1 -0.000000463 0.000000613 0.000000127 15 1 0.000000359 -0.000000160 -0.000000993 16 6 0.000014573 -0.000007182 0.000002525 17 8 -0.000001355 -0.000000265 -0.000000354 18 8 -0.000004309 -0.000000964 0.000000270 19 6 0.000002289 0.000000183 -0.000001046 20 1 0.000000334 -0.000001072 -0.000000331 21 1 -0.000000481 0.000000170 0.000000183 22 1 0.000001216 -0.000000249 0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014573 RMS 0.000003405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015426 RMS 0.000004745 Search for a saddle point. Step number 49 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 10 27 28 30 32 36 37 38 39 40 41 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15753 0.00011 0.00076 0.00341 0.00536 Eigenvalues --- 0.01075 0.01635 0.01941 0.02741 0.03005 Eigenvalues --- 0.03796 0.04874 0.05535 0.06014 0.06027 Eigenvalues --- 0.06052 0.06062 0.06635 0.06920 0.09083 Eigenvalues --- 0.09257 0.10984 0.11165 0.11393 0.11430 Eigenvalues --- 0.13257 0.13431 0.13958 0.14242 0.14390 Eigenvalues --- 0.14655 0.14952 0.15016 0.17609 0.18225 Eigenvalues --- 0.21498 0.21911 0.24305 0.25658 0.25884 Eigenvalues --- 0.25909 0.26228 0.26263 0.26580 0.27043 Eigenvalues --- 0.27691 0.27718 0.30662 0.31773 0.36217 Eigenvalues --- 0.36414 0.39234 0.40286 0.44116 0.50544 Eigenvalues --- 0.51222 0.70474 0.90840 0.91035 0.96387 Eigenvectors required to have negative eigenvalues: A3 D8 A5 D6 D9 1 0.35527 -0.35110 0.34529 -0.29341 -0.27114 D11 R2 R3 D7 R5 1 -0.23742 0.21620 -0.20755 -0.20624 -0.20576 RFO step: Lambda0=1.299419738D-10 Lambda=-1.25234418D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00161006 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00000 0.00000 0.00001 0.00001 2.03264 R2 2.62307 0.00001 0.00000 0.00002 0.00002 2.62309 R3 2.69077 0.00001 0.00000 -0.00001 -0.00001 2.69075 R4 2.03562 0.00000 0.00000 0.00001 0.00001 2.03563 R5 2.68888 0.00001 0.00000 -0.00002 -0.00002 2.68886 R6 2.07050 0.00000 0.00000 0.00002 0.00002 2.07052 R7 2.80271 0.00001 0.00000 0.00001 0.00001 2.80272 R8 2.07127 0.00000 0.00000 0.00001 0.00001 2.07128 R9 2.80591 0.00000 0.00000 0.00000 0.00000 2.80591 R10 2.28475 0.00000 0.00000 -0.00001 -0.00001 2.28474 R11 2.60335 0.00000 0.00000 0.00001 0.00001 2.60337 R12 2.74569 0.00000 0.00000 0.00000 0.00000 2.74568 R13 2.06911 0.00000 0.00000 0.00001 0.00001 2.06911 R14 2.06962 0.00000 0.00000 -0.00002 -0.00002 2.06960 R15 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R16 2.28841 0.00000 0.00000 -0.00001 -0.00001 2.28841 R17 2.59956 0.00000 0.00000 0.00001 0.00001 2.59957 R18 2.74979 0.00000 0.00000 -0.00001 -0.00001 2.74978 R19 2.06815 0.00000 0.00000 0.00000 0.00000 2.06815 R20 2.06971 0.00000 0.00000 0.00002 0.00002 2.06973 R21 2.07254 0.00000 0.00000 -0.00002 -0.00002 2.07252 A1 2.26550 -0.00001 0.00000 -0.00002 -0.00002 2.26547 A2 2.19973 -0.00001 0.00000 0.00000 0.00000 2.19974 A3 1.81191 0.00002 0.00000 0.00001 0.00001 1.81192 A4 2.26871 -0.00001 0.00000 -0.00003 -0.00003 2.26868 A5 1.80007 0.00001 0.00000 0.00001 0.00001 1.80007 A6 2.20880 0.00000 0.00000 0.00001 0.00001 2.20882 A7 2.09423 0.00000 0.00000 -0.00005 -0.00005 2.09418 A8 2.17562 0.00001 0.00000 0.00005 0.00005 2.17567 A9 1.96117 0.00000 0.00000 -0.00008 -0.00008 1.96109 A10 2.13338 0.00000 0.00000 0.00004 0.00004 2.13342 A11 2.09501 0.00000 0.00000 -0.00004 -0.00004 2.09497 A12 1.99305 0.00000 0.00000 -0.00002 -0.00002 1.99303 A13 2.26714 0.00000 0.00000 0.00000 0.00000 2.26714 A14 1.88568 0.00000 0.00000 0.00001 0.00001 1.88569 A15 2.13035 0.00000 0.00000 -0.00001 -0.00001 2.13035 A16 2.04138 0.00000 0.00000 -0.00005 -0.00005 2.04133 A17 1.79382 0.00000 0.00000 -0.00007 -0.00007 1.79376 A18 1.92917 0.00000 0.00000 -0.00015 -0.00015 1.92902 A19 1.88957 0.00000 0.00000 0.00021 0.00021 1.88979 A20 1.95639 0.00000 0.00000 0.00002 0.00002 1.95642 A21 1.95271 0.00000 0.00000 0.00000 0.00000 1.95270 A22 1.93631 0.00000 0.00000 -0.00001 -0.00001 1.93630 A23 2.22303 0.00000 0.00000 0.00004 0.00004 2.22307 A24 1.92301 0.00000 0.00000 -0.00003 -0.00003 1.92298 A25 2.13563 0.00000 0.00000 -0.00001 -0.00001 2.13562 A26 2.03450 0.00000 0.00000 0.00007 0.00007 2.03457 A27 1.79415 0.00000 0.00000 0.00007 0.00007 1.79422 A28 1.93511 0.00000 0.00000 0.00005 0.00005 1.93516 A29 1.87605 0.00000 0.00000 -0.00006 -0.00006 1.87599 A30 1.95642 0.00000 0.00000 -0.00003 -0.00003 1.95638 A31 1.95329 0.00000 0.00000 0.00001 0.00001 1.95330 A32 1.94201 0.00000 0.00000 -0.00002 -0.00002 1.94199 D1 0.58988 0.00000 0.00000 0.00024 0.00024 0.59012 D2 -2.66148 0.00001 0.00000 0.00015 0.00015 -2.66133 D3 -2.66609 0.00001 0.00000 0.00011 0.00011 -2.66598 D4 0.36573 0.00001 0.00000 0.00003 0.00003 0.36576 D5 0.65231 0.00001 0.00000 -0.00025 -0.00025 0.65205 D6 -2.12127 0.00001 0.00000 0.00004 0.00004 -2.12123 D7 -2.38064 0.00001 0.00000 -0.00013 -0.00013 -2.38078 D8 1.12896 0.00001 0.00000 0.00016 0.00016 1.12912 D9 1.04936 0.00000 0.00000 -0.00005 -0.00005 1.04931 D10 -2.48406 0.00000 0.00000 -0.00012 -0.00012 -2.48418 D11 -2.19691 0.00001 0.00000 -0.00014 -0.00014 -2.19705 D12 0.55285 0.00000 0.00000 -0.00020 -0.00020 0.55265 D13 -2.82258 0.00000 0.00000 -0.00018 -0.00018 -2.82275 D14 0.37742 0.00000 0.00000 -0.00010 -0.00010 0.37732 D15 0.66268 0.00000 0.00000 0.00010 0.00010 0.66278 D16 -2.42051 0.00000 0.00000 0.00017 0.00017 -2.42033 D17 0.38247 0.00000 0.00000 -0.00092 -0.00092 0.38155 D18 -2.76320 0.00001 0.00000 -0.00089 -0.00089 -2.76409 D19 -3.12111 0.00000 0.00000 -0.00097 -0.00097 -3.12207 D20 0.01641 0.00000 0.00000 -0.00094 -0.00094 0.01547 D21 -3.07738 0.00000 0.00000 0.00001 0.00001 -3.07737 D22 0.06053 0.00000 0.00000 0.00003 0.00003 0.06056 D23 -2.85850 0.00000 0.00000 -0.00295 -0.00295 -2.86145 D24 -0.76782 0.00000 0.00000 -0.00304 -0.00304 -0.77086 D25 1.35633 0.00000 0.00000 -0.00301 -0.00301 1.35332 D26 -3.02645 0.00000 0.00000 -0.00049 -0.00049 -3.02694 D27 0.17010 0.00000 0.00000 -0.00042 -0.00042 0.16968 D28 -2.78470 0.00000 0.00000 0.00139 0.00139 -2.78331 D29 -0.69096 0.00000 0.00000 0.00141 0.00141 -0.68955 D30 1.43514 0.00000 0.00000 0.00137 0.00137 1.43652 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006992 0.001800 NO RMS Displacement 0.001610 0.001200 NO Predicted change in Energy=-6.196757D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051708 0.229202 -0.059810 2 1 0 -1.250546 0.929901 -0.215170 3 6 0 -3.266620 0.107880 -0.720144 4 1 0 -3.514931 0.291526 -1.752131 5 6 0 -2.150412 -0.706935 1.008530 6 6 0 -4.113623 -0.472306 0.265028 7 1 0 -1.812089 -0.429254 2.012984 8 1 0 -4.320790 0.020808 1.221738 9 6 0 -5.123895 -1.487055 -0.127831 10 8 0 -5.166422 -2.202475 -1.101547 11 8 0 -6.096562 -1.520503 0.847206 12 6 0 -7.146381 -2.513612 0.696578 13 1 0 -7.918121 -2.156640 1.386399 14 1 0 -7.501309 -2.543119 -0.339079 15 1 0 -6.745399 -3.485958 1.000678 16 6 0 -2.258087 -2.175987 0.835394 17 8 0 -2.643295 -2.985764 1.649232 18 8 0 -1.777439 -2.544735 -0.399664 19 6 0 -1.952128 -3.939385 -0.776248 20 1 0 -1.199742 -4.075178 -1.559335 21 1 0 -1.778951 -4.599591 0.080324 22 1 0 -2.971772 -4.050656 -1.164529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075629 0.000000 3 C 1.388082 2.235010 0.000000 4 H 2.238047 2.810198 1.077209 0.000000 5 C 1.423884 2.233032 2.213178 3.237296 0.000000 6 C 2.202073 3.223970 1.422882 2.238481 2.112355 7 H 2.188026 2.669701 3.142318 4.194673 1.095671 8 H 2.614292 3.509637 2.211281 3.092990 2.299045 9 C 3.519730 4.566414 2.518754 2.896629 3.277424 10 O 4.086528 5.092301 3.015370 3.061163 3.973082 11 O 4.499443 5.533262 3.621711 4.087152 4.032371 12 C 5.835310 6.888391 4.892021 5.201192 5.321757 13 H 6.496042 7.519861 5.585878 5.935652 5.959101 14 H 6.120613 7.151871 5.010549 5.091476 5.815472 15 H 6.079292 7.153427 5.289500 5.681836 5.370004 16 C 2.574669 3.430068 2.941579 3.789929 1.483134 17 O 3.688741 4.555017 3.946278 4.803087 2.417953 18 O 2.808104 3.519197 3.058878 3.590602 2.345129 19 C 4.230877 4.951462 4.255748 4.614684 3.697767 20 H 4.637037 5.182681 4.740696 4.946249 4.340826 21 H 4.838520 5.562536 5.001419 5.504047 4.018995 22 H 4.514876 5.354423 4.192592 4.415296 4.071521 6 7 8 9 10 6 C 0.000000 7 H 2.890374 0.000000 8 H 1.096072 2.668746 0.000000 9 C 1.484825 4.082902 2.177146 0.000000 10 O 2.443236 4.908784 3.325017 1.209032 0.000000 11 O 2.317260 4.572370 2.381025 1.377642 2.264483 12 C 3.681139 5.876405 3.831846 2.413279 2.692637 13 H 4.309137 6.376527 4.208228 3.247912 3.709963 14 H 4.016171 6.509059 4.373279 2.609980 2.479737 15 H 4.068111 5.891159 4.269076 2.810413 2.925721 16 C 2.582801 2.153302 3.038078 3.100853 3.494403 17 O 3.224183 2.712741 3.469325 3.399626 3.813986 18 O 3.192888 3.208945 3.959746 3.520135 3.477785 19 C 4.216272 4.485581 5.028482 4.061339 3.668018 20 H 4.979929 5.140933 5.852556 4.913916 4.410344 21 H 4.745449 4.596518 5.395541 4.573823 4.314851 22 H 4.018961 4.955401 4.908252 3.504059 2.869883 11 12 13 14 15 11 O 0.000000 12 C 1.452953 0.000000 13 H 2.003366 1.094927 0.000000 14 H 2.103884 1.095185 1.816693 0.000000 15 H 2.075466 1.094860 1.814151 1.804243 0.000000 16 C 3.894058 4.901905 5.686823 5.385680 4.677533 17 O 3.836051 4.626906 5.346056 5.267790 4.183070 18 O 4.610701 5.479804 6.406919 5.724191 5.246665 19 C 5.065858 5.584111 6.591531 5.738822 5.132106 20 H 6.024670 6.549057 7.582530 6.598938 6.136380 21 H 5.358233 5.791406 6.735224 6.095110 5.172315 22 H 4.495894 4.822197 5.878852 4.844661 4.387171 16 17 18 19 20 16 C 0.000000 17 O 1.210973 0.000000 18 O 1.375633 2.267639 0.000000 19 C 2.408438 2.696304 1.455122 0.000000 20 H 3.234462 3.683147 2.005200 1.094418 0.000000 21 H 2.583322 2.411016 2.110171 1.095252 1.816307 22 H 2.832564 3.026407 2.068634 1.096730 1.815644 21 22 21 H 0.000000 22 H 1.809367 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674606 1.988656 -0.168028 2 1 0 2.489350 2.680474 -0.288686 3 6 0 0.497789 1.866451 -0.893933 4 1 0 0.309599 2.035662 -1.940992 5 6 0 1.507709 1.070381 0.907314 6 6 0 -0.408391 1.308646 0.050675 7 1 0 1.791355 1.361279 1.924870 8 1 0 -0.664775 1.818482 0.986467 9 6 0 -1.403785 0.295783 -0.382918 10 8 0 -1.397679 -0.434629 -1.346359 11 8 0 -2.430068 0.285458 0.536068 12 6 0 -3.478394 -0.701617 0.341727 13 1 0 -4.284598 -0.327687 0.981319 14 1 0 -3.774688 -0.744744 -0.711734 15 1 0 -3.103702 -1.672147 0.682896 16 6 0 1.397095 -0.400338 0.750999 17 8 0 0.959597 -1.194052 1.554161 18 8 0 1.943278 -0.792394 -0.449143 19 6 0 1.777866 -2.191421 -0.813484 20 1 0 2.571936 -2.345533 -1.550677 21 1 0 1.896749 -2.839306 0.061552 22 1 0 0.780769 -2.300800 -1.256936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2831915 0.7345460 0.6110928 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 428.8377704455 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000175 -0.000023 -0.000077 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150584684667 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006314 0.000009260 0.000012232 2 1 0.000002826 -0.000005981 -0.000004677 3 6 -0.000000005 -0.000005819 -0.000004171 4 1 -0.000002107 0.000001992 0.000001782 5 6 0.000018130 -0.000007861 -0.000003537 6 6 -0.000010012 0.000009421 -0.000002185 7 1 -0.000008876 0.000002273 0.000000378 8 1 0.000001248 -0.000002812 0.000001625 9 6 0.000001019 0.000000043 -0.000000832 10 8 0.000001175 -0.000003590 0.000002985 11 8 -0.000000523 0.000001299 0.000001226 12 6 -0.000000227 0.000000878 -0.000002947 13 1 0.000001285 0.000000712 0.000000338 14 1 -0.000000278 -0.000000337 0.000000110 15 1 -0.000000457 -0.000000071 -0.000000375 16 6 0.000006843 -0.000000001 -0.000003244 17 8 -0.000003273 0.000000233 0.000000446 18 8 -0.000001273 0.000000606 -0.000001095 19 6 0.000001378 -0.000001207 0.000002136 20 1 -0.000000397 0.000001095 0.000000104 21 1 0.000000151 0.000000063 -0.000000204 22 1 -0.000000313 -0.000000198 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018130 RMS 0.000004297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011333 RMS 0.000003472 Search for a saddle point. Step number 50 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 10 27 28 30 32 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15825 0.00038 0.00089 0.00265 0.00546 Eigenvalues --- 0.01074 0.01629 0.01927 0.02725 0.03012 Eigenvalues --- 0.03764 0.04877 0.05534 0.06014 0.06027 Eigenvalues --- 0.06052 0.06062 0.06647 0.06901 0.09074 Eigenvalues --- 0.09255 0.10977 0.11156 0.11393 0.11430 Eigenvalues --- 0.13253 0.13432 0.13945 0.14242 0.14389 Eigenvalues --- 0.14655 0.14952 0.15015 0.17607 0.18224 Eigenvalues --- 0.21497 0.21910 0.24304 0.25636 0.25883 Eigenvalues --- 0.25909 0.26228 0.26263 0.26577 0.27042 Eigenvalues --- 0.27690 0.27718 0.30660 0.31641 0.36216 Eigenvalues --- 0.36413 0.39234 0.40284 0.44043 0.50542 Eigenvalues --- 0.51216 0.70472 0.90832 0.91034 0.96247 Eigenvectors required to have negative eigenvalues: A3 D8 A5 D6 D9 1 0.35613 -0.35068 0.34645 -0.29140 -0.27140 D11 R2 R3 R5 D7 1 -0.23567 0.21722 -0.20801 -0.20627 -0.20476 RFO step: Lambda0=3.002498666D-10 Lambda=-1.70038495D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079880 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00000 0.00000 -0.00001 -0.00001 2.03264 R2 2.62309 0.00001 0.00000 -0.00002 -0.00002 2.62307 R3 2.69075 0.00000 0.00000 0.00002 0.00002 2.69077 R4 2.03563 0.00000 0.00000 -0.00001 -0.00001 2.03562 R5 2.68886 0.00000 0.00000 0.00002 0.00002 2.68888 R6 2.07052 0.00000 0.00000 -0.00002 -0.00002 2.07050 R7 2.80272 0.00000 0.00000 0.00000 0.00000 2.80272 R8 2.07128 0.00000 0.00000 0.00000 0.00000 2.07127 R9 2.80591 0.00000 0.00000 0.00000 0.00000 2.80592 R10 2.28474 0.00000 0.00000 0.00000 0.00000 2.28474 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60336 R12 2.74568 0.00000 0.00000 0.00000 0.00000 2.74569 R13 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R14 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 R15 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R16 2.28841 0.00000 0.00000 0.00001 0.00001 2.28841 R17 2.59957 0.00000 0.00000 -0.00001 -0.00001 2.59956 R18 2.74978 0.00000 0.00000 0.00001 0.00001 2.74979 R19 2.06815 0.00000 0.00000 0.00000 0.00000 2.06815 R20 2.06973 0.00000 0.00000 -0.00001 -0.00001 2.06971 R21 2.07252 0.00000 0.00000 0.00002 0.00002 2.07254 A1 2.26547 -0.00001 0.00000 0.00002 0.00002 2.26549 A2 2.19974 0.00000 0.00000 0.00001 0.00001 2.19975 A3 1.81192 0.00001 0.00000 -0.00002 -0.00002 1.81190 A4 2.26868 0.00000 0.00000 0.00002 0.00002 2.26871 A5 1.80007 0.00001 0.00000 -0.00002 -0.00002 1.80005 A6 2.20882 -0.00001 0.00000 0.00001 0.00001 2.20882 A7 2.09418 0.00000 0.00000 0.00004 0.00004 2.09421 A8 2.17567 0.00000 0.00000 -0.00004 -0.00004 2.17563 A9 1.96109 0.00000 0.00000 0.00005 0.00005 1.96114 A10 2.13342 0.00000 0.00000 -0.00002 -0.00002 2.13340 A11 2.09497 0.00000 0.00000 0.00003 0.00003 2.09500 A12 1.99303 0.00000 0.00000 0.00001 0.00001 1.99304 A13 2.26714 0.00000 0.00000 0.00001 0.00001 2.26715 A14 1.88569 0.00000 0.00000 0.00000 0.00000 1.88569 A15 2.13035 0.00000 0.00000 -0.00001 -0.00001 2.13034 A16 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 A17 1.79376 0.00000 0.00000 -0.00001 -0.00001 1.79375 A18 1.92902 0.00000 0.00000 0.00002 0.00002 1.92905 A19 1.88979 0.00000 0.00000 -0.00002 -0.00002 1.88977 A20 1.95642 0.00000 0.00000 0.00000 0.00000 1.95642 A21 1.95270 0.00000 0.00000 0.00000 0.00000 1.95271 A22 1.93630 0.00000 0.00000 0.00000 0.00000 1.93629 A23 2.22307 0.00000 0.00000 -0.00003 -0.00003 2.22303 A24 1.92298 0.00000 0.00000 0.00002 0.00002 1.92301 A25 2.13562 0.00000 0.00000 0.00001 0.00001 2.13564 A26 2.03457 0.00000 0.00000 -0.00005 -0.00005 2.03451 A27 1.79422 0.00000 0.00000 -0.00005 -0.00005 1.79417 A28 1.93516 0.00000 0.00000 -0.00004 -0.00004 1.93512 A29 1.87599 0.00000 0.00000 0.00005 0.00005 1.87604 A30 1.95638 0.00000 0.00000 0.00003 0.00003 1.95641 A31 1.95330 0.00000 0.00000 0.00000 0.00000 1.95330 A32 1.94199 0.00000 0.00000 0.00001 0.00001 1.94201 D1 0.59012 0.00000 0.00000 -0.00019 -0.00019 0.58992 D2 -2.66133 0.00001 0.00000 -0.00012 -0.00012 -2.66145 D3 -2.66598 0.00000 0.00000 -0.00008 -0.00008 -2.66606 D4 0.36576 0.00001 0.00000 0.00000 0.00000 0.36575 D5 0.65205 0.00001 0.00000 0.00020 0.00020 0.65225 D6 -2.12123 0.00001 0.00000 0.00002 0.00002 -2.12121 D7 -2.38078 0.00000 0.00000 0.00009 0.00009 -2.38069 D8 1.12912 0.00000 0.00000 -0.00009 -0.00009 1.12903 D9 1.04931 0.00000 0.00000 0.00006 0.00006 1.04937 D10 -2.48418 0.00000 0.00000 0.00009 0.00009 -2.48409 D11 -2.19705 0.00000 0.00000 0.00013 0.00013 -2.19692 D12 0.55265 0.00000 0.00000 0.00016 0.00016 0.55281 D13 -2.82275 0.00000 0.00000 0.00011 0.00011 -2.82265 D14 0.37732 0.00000 0.00000 0.00004 0.00004 0.37736 D15 0.66278 0.00000 0.00000 -0.00006 -0.00006 0.66272 D16 -2.42033 0.00000 0.00000 -0.00012 -0.00012 -2.42045 D17 0.38155 0.00000 0.00000 0.00099 0.00099 0.38254 D18 -2.76409 0.00000 0.00000 0.00096 0.00096 -2.76313 D19 -3.12207 0.00000 0.00000 0.00102 0.00102 -3.12106 D20 0.01547 0.00000 0.00000 0.00098 0.00098 0.01646 D21 -3.07737 0.00000 0.00000 -0.00005 -0.00005 -3.07742 D22 0.06056 0.00000 0.00000 -0.00008 -0.00008 0.06048 D23 -2.86145 0.00000 0.00000 0.00036 0.00036 -2.86109 D24 -0.77086 0.00000 0.00000 0.00037 0.00037 -0.77049 D25 1.35332 0.00000 0.00000 0.00037 0.00037 1.35369 D26 -3.02694 0.00000 0.00000 0.00041 0.00041 -3.02653 D27 0.16968 0.00000 0.00000 0.00034 0.00034 0.17002 D28 -2.78331 0.00000 0.00000 -0.00117 -0.00117 -2.78448 D29 -0.68955 0.00000 0.00000 -0.00119 -0.00119 -0.69075 D30 1.43652 0.00000 0.00000 -0.00117 -0.00117 1.43535 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002367 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-8.351805D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051723 0.229279 -0.059735 2 1 0 -1.250631 0.930037 -0.215177 3 6 0 -3.266632 0.107764 -0.720015 4 1 0 -3.515048 0.291424 -1.751968 5 6 0 -2.150259 -0.706886 1.008608 6 6 0 -4.113486 -0.472564 0.265217 7 1 0 -1.812037 -0.429171 2.013077 8 1 0 -4.320705 0.020562 1.221907 9 6 0 -5.123548 -1.487572 -0.127521 10 8 0 -5.165493 -2.203728 -1.100723 11 8 0 -6.096811 -1.520279 0.846944 12 6 0 -7.146604 -2.513424 0.696361 13 1 0 -7.918893 -2.155712 1.385184 14 1 0 -7.500660 -2.543906 -0.339567 15 1 0 -6.745968 -3.485511 1.001740 16 6 0 -2.257826 -2.175938 0.835407 17 8 0 -2.643004 -2.985750 1.649228 18 8 0 -1.777210 -2.544620 -0.399678 19 6 0 -1.952324 -3.939174 -0.776439 20 1 0 -1.200766 -4.074720 -1.560363 21 1 0 -1.778210 -4.599564 0.079791 22 1 0 -2.972383 -4.050384 -1.163674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075626 0.000000 3 C 1.388070 2.235006 0.000000 4 H 2.238043 2.810185 1.077205 0.000000 5 C 1.423893 2.233046 2.213160 3.237291 0.000000 6 C 2.202055 3.223974 1.422894 2.238492 2.112297 7 H 2.188049 2.669782 3.142282 4.194648 1.095663 8 H 2.614279 3.509660 2.211275 3.092957 2.299025 9 C 3.519700 4.566400 2.518787 2.896710 3.277303 10 O 4.086410 5.092231 3.015561 3.061678 3.972587 11 O 4.499529 5.533318 3.621574 4.086822 4.032744 12 C 5.835403 6.888456 4.891926 5.200932 5.322081 13 H 6.496127 7.519888 5.585582 5.934985 5.959702 14 H 6.120439 7.151686 5.010298 5.091078 5.815412 15 H 6.079666 7.153788 5.289787 5.682165 5.370414 16 C 2.574651 3.430051 2.941482 3.789854 1.483133 17 O 3.688710 4.555007 3.946144 4.802964 2.417936 18 O 2.808102 3.519171 3.058779 3.590531 2.345144 19 C 4.230786 4.951425 4.255385 4.614296 3.697737 20 H 4.636854 5.182625 4.739953 4.945283 4.340904 21 H 4.838596 5.562539 5.001403 5.503973 4.019212 22 H 4.514623 5.354313 4.192090 4.414960 4.071078 6 7 8 9 10 6 C 0.000000 7 H 2.890253 0.000000 8 H 1.096070 2.668637 0.000000 9 C 1.484827 4.082705 2.177150 0.000000 10 O 2.443244 4.908204 3.325018 1.209033 0.000000 11 O 2.317259 4.572709 2.381038 1.377640 2.264478 12 C 3.681141 5.876688 3.831839 2.413278 2.692625 13 H 4.309110 6.377216 4.208299 3.247867 3.709886 14 H 4.016113 6.509029 4.373421 2.609878 2.479533 15 H 4.068203 5.891323 4.268831 2.810558 2.925957 16 C 2.582648 2.153330 3.038003 3.100555 3.493407 17 O 3.223958 2.712745 3.469178 3.399188 3.812708 18 O 3.192755 3.209007 3.959680 3.519857 3.476798 19 C 4.215810 4.485667 5.028134 4.060555 3.666249 20 H 4.979177 5.141318 5.852041 4.912697 4.408054 21 H 4.745527 4.596838 5.395765 4.573703 4.313621 22 H 4.018040 4.954930 4.907298 3.502732 2.867722 11 12 13 14 15 11 O 0.000000 12 C 1.452955 0.000000 13 H 2.003362 1.094926 0.000000 14 H 2.103904 1.095186 1.816695 0.000000 15 H 2.075452 1.094860 1.814152 1.804241 0.000000 16 C 3.894589 4.902385 5.687736 5.385468 4.678254 17 O 3.836672 4.627469 5.347307 5.267576 4.183697 18 O 4.611105 5.480207 6.407593 5.723765 5.247647 19 C 5.065886 5.584125 6.591911 5.737740 5.132909 20 H 6.024247 6.548545 7.582352 6.597151 6.136840 21 H 5.359183 5.792392 6.736799 6.094918 5.173947 22 H 4.495116 4.821421 5.878301 4.842924 4.387259 16 17 18 19 20 16 C 0.000000 17 O 1.210976 0.000000 18 O 1.375628 2.267645 0.000000 19 C 2.408398 2.696279 1.455128 0.000000 20 H 3.234573 3.683392 2.005164 1.094417 0.000000 21 H 2.583593 2.411514 2.110139 1.095245 1.816317 22 H 2.832042 3.025616 2.068684 1.096740 1.815649 21 22 21 H 0.000000 22 H 1.809379 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674664 1.988619 -0.168544 2 1 0 2.489410 2.680384 -0.289462 3 6 0 0.497853 1.866125 -0.894389 4 1 0 0.309602 2.035072 -1.941475 5 6 0 1.507819 1.070635 0.907066 6 6 0 -0.408262 1.308529 0.050422 7 1 0 1.791361 1.361830 1.924557 8 1 0 -0.664675 1.818666 0.986039 9 6 0 -1.403537 0.295377 -0.382776 10 8 0 -1.396925 -0.436040 -1.345452 11 8 0 -2.430402 0.286144 0.535568 12 6 0 -3.478792 -0.700923 0.341525 13 1 0 -4.285464 -0.326009 0.979950 14 1 0 -3.774182 -0.745308 -0.712138 15 1 0 -3.104614 -1.671109 0.684234 16 6 0 1.397184 -0.400120 0.751107 17 8 0 0.959620 -1.193601 1.554467 18 8 0 1.943333 -0.792501 -0.448940 19 6 0 1.777388 -2.191519 -0.813091 20 1 0 2.570687 -2.345673 -1.551104 21 1 0 1.897140 -2.839365 0.061846 22 1 0 0.779820 -2.300851 -1.255519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2833760 0.7345751 0.6110961 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 428.8451001739 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000163 0.000017 0.000028 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150584697356 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000989 0.000009886 -0.000000717 2 1 0.000003048 -0.000005017 -0.000003731 3 6 0.000002141 0.000004383 -0.000006509 4 1 -0.000001607 0.000002166 0.000001320 5 6 -0.000004123 -0.000009475 -0.000000819 6 6 0.000000947 0.000001555 0.000009153 7 1 -0.000005274 0.000002376 0.000000704 8 1 -0.000004572 0.000001403 0.000000701 9 6 0.000000541 -0.000001299 -0.000001481 10 8 0.000001277 -0.000001966 0.000002521 11 8 -0.000000514 0.000000863 -0.000000386 12 6 -0.000001023 0.000001380 -0.000000271 13 1 -0.000000031 -0.000000209 0.000000050 14 1 -0.000000218 0.000000242 0.000000000 15 1 0.000000165 -0.000000089 -0.000000528 16 6 0.000013059 -0.000005473 0.000000264 17 8 -0.000001950 0.000000310 -0.000000425 18 8 -0.000003114 -0.000000263 -0.000000233 19 6 0.000001837 -0.000000459 0.000000381 20 1 0.000000111 -0.000000160 -0.000000076 21 1 -0.000000338 0.000000079 0.000000079 22 1 0.000000627 -0.000000234 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013059 RMS 0.000003289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012225 RMS 0.000003323 Search for a saddle point. Step number 51 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 10 27 28 30 32 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15861 0.00028 0.00081 0.00154 0.00540 Eigenvalues --- 0.01098 0.01627 0.01891 0.02721 0.02998 Eigenvalues --- 0.03756 0.04877 0.05534 0.06014 0.06027 Eigenvalues --- 0.06052 0.06061 0.06650 0.06884 0.09064 Eigenvalues --- 0.09255 0.10973 0.11151 0.11393 0.11430 Eigenvalues --- 0.13251 0.13434 0.13940 0.14242 0.14388 Eigenvalues --- 0.14655 0.14952 0.15015 0.17606 0.18223 Eigenvalues --- 0.21496 0.21911 0.24303 0.25604 0.25883 Eigenvalues --- 0.25909 0.26228 0.26263 0.26575 0.27042 Eigenvalues --- 0.27690 0.27718 0.30654 0.31463 0.36215 Eigenvalues --- 0.36413 0.39233 0.40280 0.43972 0.50540 Eigenvalues --- 0.51212 0.70472 0.90822 0.91034 0.96086 Eigenvectors required to have negative eigenvalues: A3 D8 A5 D6 D9 1 -0.35707 0.34731 -0.34726 0.29045 0.27231 D11 R2 R3 R5 D7 1 0.23766 -0.21806 0.20851 0.20683 0.20551 RFO step: Lambda0=1.745467840D-09 Lambda=-2.83035538D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123865 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R2 2.62307 0.00000 0.00000 0.00000 0.00000 2.62307 R3 2.69077 0.00001 0.00000 -0.00001 -0.00001 2.69076 R4 2.03562 0.00000 0.00000 -0.00001 -0.00001 2.03561 R5 2.68888 0.00001 0.00000 0.00000 0.00000 2.68888 R6 2.07050 0.00000 0.00000 -0.00001 -0.00001 2.07050 R7 2.80272 0.00001 0.00000 0.00001 0.00001 2.80272 R8 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R9 2.80592 0.00000 0.00000 0.00002 0.00002 2.80593 R10 2.28474 0.00000 0.00000 -0.00001 -0.00001 2.28474 R11 2.60336 0.00000 0.00000 0.00001 0.00001 2.60338 R12 2.74569 0.00000 0.00000 0.00000 0.00000 2.74569 R13 2.06911 0.00000 0.00000 0.00001 0.00001 2.06912 R14 2.06960 0.00000 0.00000 -0.00003 -0.00003 2.06958 R15 2.06899 0.00000 0.00000 0.00000 0.00000 2.06898 R16 2.28841 0.00000 0.00000 0.00001 0.00001 2.28842 R17 2.59956 0.00000 0.00000 -0.00002 -0.00002 2.59954 R18 2.74979 0.00000 0.00000 0.00002 0.00002 2.74981 R19 2.06815 0.00000 0.00000 -0.00001 -0.00001 2.06814 R20 2.06971 0.00000 0.00000 -0.00001 -0.00001 2.06970 R21 2.07254 0.00000 0.00000 0.00003 0.00003 2.07257 A1 2.26549 0.00000 0.00000 -0.00001 -0.00001 2.26548 A2 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 A3 1.81190 0.00000 0.00000 0.00002 0.00002 1.81192 A4 2.26871 0.00000 0.00000 -0.00002 -0.00002 2.26868 A5 1.80005 0.00000 0.00000 0.00001 0.00001 1.80007 A6 2.20882 0.00000 0.00000 0.00001 0.00001 2.20884 A7 2.09421 0.00000 0.00000 0.00001 0.00001 2.09422 A8 2.17563 0.00000 0.00000 -0.00001 -0.00001 2.17562 A9 1.96114 0.00000 0.00000 0.00003 0.00003 1.96117 A10 2.13340 0.00000 0.00000 -0.00002 -0.00002 2.13338 A11 2.09500 0.00000 0.00000 0.00003 0.00003 2.09502 A12 1.99304 0.00000 0.00000 -0.00001 -0.00001 1.99303 A13 2.26715 0.00000 0.00000 0.00002 0.00002 2.26717 A14 1.88569 0.00000 0.00000 0.00001 0.00001 1.88570 A15 2.13034 0.00000 0.00000 -0.00003 -0.00003 2.13031 A16 2.04133 0.00000 0.00000 -0.00007 -0.00007 2.04126 A17 1.79375 0.00000 0.00000 -0.00010 -0.00010 1.79365 A18 1.92905 0.00000 0.00000 -0.00015 -0.00015 1.92889 A19 1.88977 0.00000 0.00000 0.00024 0.00024 1.89001 A20 1.95642 0.00000 0.00000 0.00003 0.00003 1.95645 A21 1.95271 0.00000 0.00000 0.00001 0.00001 1.95272 A22 1.93629 0.00000 0.00000 -0.00003 -0.00003 1.93626 A23 2.22303 0.00000 0.00000 -0.00006 -0.00006 2.22298 A24 1.92301 0.00000 0.00000 0.00003 0.00003 1.92304 A25 2.13564 0.00000 0.00000 0.00003 0.00003 2.13567 A26 2.03451 0.00000 0.00000 -0.00004 -0.00004 2.03447 A27 1.79417 0.00000 0.00000 -0.00001 -0.00001 1.79416 A28 1.93512 0.00000 0.00000 -0.00001 -0.00001 1.93511 A29 1.87604 0.00000 0.00000 -0.00003 -0.00003 1.87601 A30 1.95641 0.00000 0.00000 0.00001 0.00001 1.95643 A31 1.95330 0.00000 0.00000 0.00002 0.00002 1.95331 A32 1.94201 0.00000 0.00000 0.00002 0.00002 1.94203 D1 0.58992 0.00000 0.00000 -0.00014 -0.00014 0.58979 D2 -2.66145 0.00001 0.00000 -0.00010 -0.00010 -2.66155 D3 -2.66606 0.00000 0.00000 -0.00005 -0.00005 -2.66611 D4 0.36575 0.00001 0.00000 -0.00002 -0.00002 0.36574 D5 0.65225 0.00001 0.00000 0.00004 0.00004 0.65230 D6 -2.12121 0.00001 0.00000 -0.00008 -0.00008 -2.12129 D7 -2.38069 0.00001 0.00000 -0.00003 -0.00003 -2.38072 D8 1.12903 0.00001 0.00000 -0.00015 -0.00015 1.12888 D9 1.04937 0.00000 0.00000 0.00006 0.00006 1.04942 D10 -2.48409 0.00000 0.00000 0.00002 0.00002 -2.48407 D11 -2.19692 0.00001 0.00000 0.00009 0.00009 -2.19683 D12 0.55281 0.00000 0.00000 0.00006 0.00006 0.55286 D13 -2.82265 0.00000 0.00000 0.00006 0.00006 -2.82259 D14 0.37736 0.00000 0.00000 -0.00002 -0.00002 0.37735 D15 0.66272 0.00000 0.00000 -0.00005 -0.00005 0.66267 D16 -2.42045 0.00000 0.00000 -0.00013 -0.00013 -2.42058 D17 0.38254 0.00000 0.00000 0.00230 0.00230 0.38485 D18 -2.76313 0.00001 0.00000 0.00223 0.00223 -2.76090 D19 -3.12106 0.00000 0.00000 0.00227 0.00227 -3.11879 D20 0.01646 0.00000 0.00000 0.00219 0.00219 0.01865 D21 -3.07742 0.00000 0.00000 -0.00016 -0.00016 -3.07758 D22 0.06048 0.00000 0.00000 -0.00023 -0.00023 0.06025 D23 -2.86109 0.00000 0.00000 -0.00318 -0.00318 -2.86427 D24 -0.77049 0.00000 0.00000 -0.00327 -0.00327 -0.77375 D25 1.35369 0.00000 0.00000 -0.00324 -0.00324 1.35044 D26 -3.02653 0.00000 0.00000 0.00066 0.00066 -3.02587 D27 0.17002 0.00000 0.00000 0.00059 0.00059 0.17062 D28 -2.78448 0.00000 0.00000 -0.00047 -0.00047 -2.78496 D29 -0.69075 0.00000 0.00000 -0.00047 -0.00047 -0.69121 D30 1.43535 0.00000 0.00000 -0.00047 -0.00047 1.43488 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005177 0.001800 NO RMS Displacement 0.001239 0.001200 NO Predicted change in Energy=-1.327904D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051889 0.229426 -0.059826 2 1 0 -1.251082 0.930450 -0.215534 3 6 0 -3.266881 0.107376 -0.719855 4 1 0 -3.515561 0.290903 -1.751765 5 6 0 -2.149817 -0.706685 1.008616 6 6 0 -4.113318 -0.473230 0.265571 7 1 0 -1.811471 -0.428770 2.012985 8 1 0 -4.320581 0.019915 1.222242 9 6 0 -5.123045 -1.488697 -0.126876 10 8 0 -5.163813 -2.206468 -1.098933 11 8 0 -6.097614 -1.519679 0.846348 12 6 0 -7.147443 -2.512785 0.695761 13 1 0 -7.919153 -2.155637 1.385529 14 1 0 -7.502271 -2.542238 -0.339918 15 1 0 -6.746697 -3.485222 0.999879 16 6 0 -2.257010 -2.175784 0.835550 17 8 0 -2.641758 -2.985598 1.649579 18 8 0 -1.776704 -2.544444 -0.399649 19 6 0 -1.952331 -3.938913 -0.776524 20 1 0 -1.201285 -4.074475 -1.560929 21 1 0 -1.777824 -4.599460 0.079499 22 1 0 -2.972672 -4.049822 -1.163146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075627 0.000000 3 C 1.388071 2.235003 0.000000 4 H 2.238029 2.810141 1.077201 0.000000 5 C 1.423889 2.233043 2.213174 3.237304 0.000000 6 C 2.202066 3.224000 1.422892 2.238494 2.112333 7 H 2.188051 2.669797 3.142306 4.194662 1.095660 8 H 2.614299 3.509716 2.211261 3.092929 2.299087 9 C 3.519721 4.566424 2.518812 2.896765 3.277341 10 O 4.086244 5.092162 3.015945 3.062643 3.971811 11 O 4.499823 5.533498 3.621236 4.086000 4.033905 12 C 5.835693 6.888644 4.891623 5.200156 5.323170 13 H 6.496335 7.520008 5.585473 5.934627 5.960433 14 H 6.121048 7.152090 5.010322 5.090565 5.816920 15 H 6.079704 7.153822 5.288985 5.680748 5.371373 16 C 2.574647 3.430068 2.941419 3.789815 1.483137 17 O 3.688683 4.555004 3.946072 4.802929 2.417909 18 O 2.808124 3.519243 3.058645 3.590409 2.345162 19 C 4.230675 4.951480 4.254845 4.613689 3.697705 20 H 4.636853 5.182842 4.739406 4.944575 4.341001 21 H 4.838663 5.562770 5.001056 5.503536 4.019370 22 H 4.514102 5.353966 4.191105 4.413966 4.070651 6 7 8 9 10 6 C 0.000000 7 H 2.890316 0.000000 8 H 1.096070 2.668750 0.000000 9 C 1.484835 4.082765 2.177149 0.000000 10 O 2.443261 4.907386 3.325007 1.209030 0.000000 11 O 2.317281 4.574073 2.381069 1.377647 2.264461 12 C 3.681137 5.877992 3.831828 2.413230 2.692499 13 H 4.309197 6.378052 4.208255 3.248138 3.710396 14 H 4.016517 6.510614 4.373570 2.610757 2.481377 15 H 4.067676 5.892769 4.268661 2.809258 2.923311 16 C 2.582527 2.153350 3.037919 3.100405 3.491801 17 O 3.223811 2.712712 3.469031 3.399013 3.810790 18 O 3.192524 3.209064 3.959518 3.519518 3.475016 19 C 4.215066 4.485789 5.027524 4.059437 3.663186 20 H 4.978454 5.141630 5.851503 4.911513 4.405056 21 H 4.744989 4.597189 5.395378 4.572739 4.310456 22 H 4.016754 4.954615 4.906087 3.501045 2.864118 11 12 13 14 15 11 O 0.000000 12 C 1.452955 0.000000 13 H 2.003288 1.094929 0.000000 14 H 2.103786 1.095172 1.816705 0.000000 15 H 2.075630 1.094859 1.814159 1.804208 0.000000 16 C 3.896259 4.904024 5.688826 5.387836 4.679628 17 O 3.838885 4.629743 5.348781 5.270603 4.185959 18 O 4.612258 5.481402 6.408410 5.725879 5.248292 19 C 5.066536 5.584859 6.592231 5.739613 5.132971 20 H 6.024617 6.548918 7.582434 6.598564 6.136493 21 H 5.360382 5.793686 6.737500 6.097324 5.174777 22 H 4.494992 4.821486 5.878040 4.844355 4.386423 16 17 18 19 20 16 C 0.000000 17 O 1.210979 0.000000 18 O 1.375617 2.267658 0.000000 19 C 2.408368 2.696311 1.455136 0.000000 20 H 3.234609 3.683474 2.005161 1.094413 0.000000 21 H 2.583686 2.411655 2.110136 1.095240 1.816319 22 H 2.831779 3.025474 2.068678 1.096756 1.815669 21 22 21 H 0.000000 22 H 1.809401 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674309 1.988835 -0.169804 2 1 0 2.488798 2.680792 -0.291361 3 6 0 0.497369 1.865496 -0.895298 4 1 0 0.308818 2.033826 -1.942425 5 6 0 1.508083 1.071410 0.906374 6 6 0 -0.408321 1.308083 0.050027 7 1 0 1.791797 1.363273 1.923623 8 1 0 -0.664735 1.818683 0.985393 9 6 0 -1.403319 0.294292 -0.382343 10 8 0 -1.395659 -0.439181 -1.343443 11 8 0 -2.431372 0.287226 0.534699 12 6 0 -3.479824 -0.699873 0.341147 13 1 0 -4.285946 -0.325195 0.980408 14 1 0 -3.776027 -0.743705 -0.712297 15 1 0 -3.105476 -1.670276 0.683051 16 6 0 1.397778 -0.399464 0.751265 17 8 0 0.960643 -1.192560 1.555243 18 8 0 1.943576 -0.792396 -0.448748 19 6 0 1.777085 -2.191493 -0.812382 20 1 0 2.569870 -2.346030 -1.550860 21 1 0 1.897255 -2.839095 0.062673 22 1 0 0.779185 -2.300699 -1.254134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2837584 0.7344905 0.6110084 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 428.8486688280 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000320 -0.000013 -0.000034 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) = -0.150584711562 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9962 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003123 0.000005444 0.000002784 2 1 0.000001700 -0.000002923 -0.000001453 3 6 -0.000004416 0.000000191 -0.000003803 4 1 -0.000001032 0.000000792 0.000000869 5 6 0.000003386 -0.000008245 -0.000002876 6 6 -0.000004188 0.000007200 0.000003160 7 1 -0.000003964 0.000002328 0.000000077 8 1 -0.000004093 0.000001032 -0.000000083 9 6 0.000001711 0.000000295 -0.000001196 10 8 0.000000670 -0.000001106 0.000000914 11 8 0.000001618 -0.000002266 0.000000224 12 6 -0.000001982 0.000002352 0.000000866 13 1 -0.000001043 -0.000000578 -0.000000436 14 1 0.000000107 0.000000268 -0.000000177 15 1 0.000000377 0.000000007 -0.000000091 16 6 0.000010573 -0.000003720 0.000002503 17 8 -0.000002235 0.000000046 -0.000000788 18 8 -0.000003206 -0.000000314 -0.000000592 19 6 0.000002442 -0.000000282 0.000000110 20 1 0.000000152 -0.000000466 -0.000000197 21 1 -0.000000342 0.000000094 0.000000111 22 1 0.000000641 -0.000000151 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010573 RMS 0.000002711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013287 RMS 0.000003927 Search for a saddle point. Step number 52 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 10 27 28 30 32 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15867 0.00028 0.00096 0.00121 0.00503 Eigenvalues --- 0.01098 0.01619 0.01884 0.02726 0.03003 Eigenvalues --- 0.03753 0.04878 0.05533 0.06014 0.06027 Eigenvalues --- 0.06052 0.06061 0.06672 0.06866 0.09060 Eigenvalues --- 0.09255 0.10971 0.11148 0.11393 0.11430 Eigenvalues --- 0.13249 0.13434 0.13940 0.14245 0.14388 Eigenvalues --- 0.14654 0.14952 0.15016 0.17606 0.18223 Eigenvalues --- 0.21498 0.21910 0.24303 0.25573 0.25883 Eigenvalues --- 0.25909 0.26228 0.26263 0.26573 0.27042 Eigenvalues --- 0.27690 0.27718 0.30649 0.31334 0.36215 Eigenvalues --- 0.36412 0.39234 0.40279 0.43892 0.50540 Eigenvalues --- 0.51209 0.70472 0.90812 0.91033 0.95927 Eigenvectors required to have negative eigenvalues: A3 D8 A5 D6 D9 1 -0.35714 0.34755 -0.34741 0.29028 0.27198 D11 R2 R3 R5 D7 1 0.23705 -0.21813 0.20876 0.20709 0.20593 RFO step: Lambda0=1.111430392D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040447 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R2 2.62307 0.00001 0.00000 0.00003 0.00003 2.62310 R3 2.69076 0.00001 0.00000 -0.00001 -0.00001 2.69075 R4 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R5 2.68888 0.00000 0.00000 -0.00002 -0.00002 2.68886 R6 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R7 2.80272 0.00000 0.00000 0.00000 0.00000 2.80272 R8 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R9 2.80593 0.00000 0.00000 0.00001 0.00001 2.80594 R10 2.28474 0.00000 0.00000 0.00000 0.00000 2.28473 R11 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R12 2.74569 0.00000 0.00000 0.00000 0.00000 2.74569 R13 2.06912 0.00000 0.00000 0.00000 0.00000 2.06912 R14 2.06958 0.00000 0.00000 0.00000 0.00000 2.06957 R15 2.06898 0.00000 0.00000 0.00000 0.00000 2.06899 R16 2.28842 0.00000 0.00000 0.00000 0.00000 2.28842 R17 2.59954 0.00000 0.00000 -0.00001 -0.00001 2.59953 R18 2.74981 0.00000 0.00000 0.00000 0.00000 2.74981 R19 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 R20 2.06970 0.00000 0.00000 0.00001 0.00001 2.06971 R21 2.07257 0.00000 0.00000 0.00000 0.00000 2.07257 A1 2.26548 -0.00001 0.00000 -0.00001 -0.00001 2.26547 A2 2.19975 -0.00001 0.00000 -0.00001 -0.00001 2.19974 A3 1.81192 0.00001 0.00000 0.00002 0.00002 1.81194 A4 2.26868 -0.00001 0.00000 -0.00002 -0.00002 2.26867 A5 1.80007 0.00001 0.00000 0.00002 0.00002 1.80008 A6 2.20884 -0.00001 0.00000 0.00000 0.00000 2.20884 A7 2.09422 0.00000 0.00000 -0.00002 -0.00002 2.09420 A8 2.17562 0.00000 0.00000 0.00003 0.00003 2.17565 A9 1.96117 0.00000 0.00000 -0.00001 -0.00001 1.96116 A10 2.13338 0.00000 0.00000 0.00002 0.00002 2.13340 A11 2.09502 0.00000 0.00000 -0.00002 -0.00002 2.09500 A12 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A13 2.26717 0.00000 0.00000 0.00000 0.00000 2.26717 A14 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A15 2.13031 0.00000 0.00000 0.00000 0.00000 2.13031 A16 2.04126 0.00000 0.00000 0.00000 0.00000 2.04125 A17 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A18 1.92889 0.00000 0.00000 -0.00003 -0.00003 1.92887 A19 1.89001 0.00000 0.00000 0.00003 0.00003 1.89004 A20 1.95645 0.00000 0.00000 0.00000 0.00000 1.95645 A21 1.95272 0.00000 0.00000 0.00001 0.00001 1.95272 A22 1.93626 0.00000 0.00000 -0.00001 -0.00001 1.93625 A23 2.22298 0.00000 0.00000 0.00001 0.00001 2.22298 A24 1.92304 0.00000 0.00000 -0.00002 -0.00002 1.92302 A25 2.13567 0.00000 0.00000 0.00001 0.00001 2.13568 A26 2.03447 0.00000 0.00000 0.00002 0.00002 2.03449 A27 1.79416 0.00000 0.00000 0.00003 0.00003 1.79418 A28 1.93511 0.00000 0.00000 0.00002 0.00002 1.93513 A29 1.87601 0.00000 0.00000 -0.00004 -0.00004 1.87597 A30 1.95643 0.00000 0.00000 -0.00001 -0.00001 1.95642 A31 1.95331 0.00000 0.00000 0.00001 0.00001 1.95332 A32 1.94203 0.00000 0.00000 -0.00001 -0.00001 1.94202 D1 0.58979 0.00000 0.00000 0.00006 0.00006 0.58985 D2 -2.66155 0.00001 0.00000 0.00005 0.00005 -2.66150 D3 -2.66611 0.00000 0.00000 0.00003 0.00003 -2.66608 D4 0.36574 0.00001 0.00000 0.00001 0.00001 0.36575 D5 0.65230 0.00001 0.00000 -0.00003 -0.00003 0.65227 D6 -2.12129 0.00001 0.00000 0.00001 0.00001 -2.12128 D7 -2.38072 0.00001 0.00000 0.00001 0.00001 -2.38072 D8 1.12888 0.00001 0.00000 0.00005 0.00005 1.12892 D9 1.04942 0.00000 0.00000 -0.00002 -0.00002 1.04941 D10 -2.48407 0.00000 0.00000 -0.00002 -0.00002 -2.48409 D11 -2.19683 0.00001 0.00000 -0.00003 -0.00003 -2.19686 D12 0.55286 0.00000 0.00000 -0.00003 -0.00003 0.55283 D13 -2.82259 0.00000 0.00000 0.00009 0.00009 -2.82250 D14 0.37735 0.00000 0.00000 0.00009 0.00009 0.37743 D15 0.66267 0.00000 0.00000 0.00013 0.00013 0.66280 D16 -2.42058 0.00000 0.00000 0.00013 0.00013 -2.42045 D17 0.38485 0.00000 0.00000 0.00033 0.00033 0.38518 D18 -2.76090 0.00000 0.00000 0.00034 0.00034 -2.76057 D19 -3.11879 0.00000 0.00000 0.00034 0.00034 -3.11845 D20 0.01865 0.00000 0.00000 0.00034 0.00034 0.01899 D21 -3.07758 0.00000 0.00000 -0.00012 -0.00012 -3.07769 D22 0.06025 0.00000 0.00000 -0.00011 -0.00011 0.06014 D23 -2.86427 0.00000 0.00000 -0.00041 -0.00041 -2.86468 D24 -0.77375 0.00000 0.00000 -0.00042 -0.00042 -0.77418 D25 1.35044 0.00000 0.00000 -0.00043 -0.00043 1.35001 D26 -3.02587 0.00000 0.00000 -0.00012 -0.00012 -3.02600 D27 0.17062 0.00000 0.00000 -0.00013 -0.00013 0.17048 D28 -2.78496 0.00000 0.00000 0.00055 0.00055 -2.78441 D29 -0.69121 0.00000 0.00000 0.00057 0.00057 -0.69064 D30 1.43488 0.00000 0.00000 0.00054 0.00054 1.43542 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001560 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-3.153506D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3881 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4239 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0772 -DE/DX = 0.0 ! ! R5 R(3,6) 1.4229 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4831 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0961 -DE/DX = 0.0 ! ! R9 R(6,9) 1.4848 -DE/DX = 0.0 ! ! R10 R(9,10) 1.209 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3776 -DE/DX = 0.0 ! ! R12 R(11,12) 1.453 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0949 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0952 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0949 -DE/DX = 0.0 ! ! R16 R(16,17) 1.211 -DE/DX = 0.0 ! ! R17 R(16,18) 1.3756 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4551 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0944 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0952 -DE/DX = 0.0 ! ! R21 R(19,22) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,3) 129.8024 -DE/DX = 0.0 ! ! A2 A(2,1,5) 126.0364 -DE/DX = 0.0 ! ! A3 A(3,1,5) 103.8154 -DE/DX = 0.0 ! ! A4 A(1,3,4) 129.986 -DE/DX = 0.0 ! ! A5 A(1,3,6) 103.1361 -DE/DX = 0.0 ! ! A6 A(4,3,6) 126.5571 -DE/DX = 0.0 ! ! A7 A(1,5,7) 119.9901 -DE/DX = 0.0 ! ! A8 A(1,5,16) 124.6541 -DE/DX = 0.0 ! ! A9 A(7,5,16) 112.3668 -DE/DX = 0.0 ! ! A10 A(3,6,8) 122.2335 -DE/DX = 0.0 ! ! A11 A(3,6,9) 120.036 -DE/DX = 0.0 ! ! A12 A(8,6,9) 114.192 -DE/DX = 0.0 ! ! A13 A(6,9,10) 129.8992 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.0428 -DE/DX = 0.0 ! ! A15 A(10,9,11) 122.0576 -DE/DX = 0.0 ! ! A16 A(9,11,12) 116.9554 -DE/DX = 0.0 ! ! A17 A(11,12,13) 102.7686 -DE/DX = 0.0 ! ! A18 A(11,12,14) 110.5175 -DE/DX = 0.0 ! ! A19 A(11,12,15) 108.2897 -DE/DX = 0.0 ! ! A20 A(13,12,14) 112.0963 -DE/DX = 0.0 ! ! A21 A(13,12,15) 111.8824 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.9396 -DE/DX = 0.0 ! ! A23 A(5,16,17) 127.3672 -DE/DX = 0.0 ! ! A24 A(5,16,18) 110.1819 -DE/DX = 0.0 ! ! A25 A(17,16,18) 122.3648 -DE/DX = 0.0 ! ! A26 A(16,18,19) 116.5668 -DE/DX = 0.0 ! ! A27 A(18,19,20) 102.7976 -DE/DX = 0.0 ! ! A28 A(18,19,21) 110.8734 -DE/DX = 0.0 ! ! A29 A(18,19,22) 107.4873 -DE/DX = 0.0 ! ! A30 A(20,19,21) 112.095 -DE/DX = 0.0 ! ! A31 A(20,19,22) 111.9165 -DE/DX = 0.0 ! ! A32 A(21,19,22) 111.2699 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 33.7922 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -152.4956 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -152.7569 -DE/DX = 0.0 ! ! D4 D(5,1,3,6) 20.9553 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 37.3738 -DE/DX = 0.0 ! ! D6 D(2,1,5,16) -121.5408 -DE/DX = 0.0 ! ! D7 D(3,1,5,7) -136.4054 -DE/DX = 0.0 ! ! D8 D(3,1,5,16) 64.6799 -DE/DX = 0.0 ! ! D9 D(1,3,6,8) 60.1275 -DE/DX = 0.0 ! ! D10 D(1,3,6,9) -142.3266 -DE/DX = 0.0 ! ! D11 D(4,3,6,8) -125.8691 -DE/DX = 0.0 ! ! D12 D(4,3,6,9) 31.6768 -DE/DX = 0.0 ! ! D13 D(1,5,16,17) -161.7226 -DE/DX = 0.0 ! ! D14 D(1,5,16,18) 21.6204 -DE/DX = 0.0 ! ! D15 D(7,5,16,17) 37.968 -DE/DX = 0.0 ! ! D16 D(7,5,16,18) -138.6891 -DE/DX = 0.0 ! ! D17 D(3,6,9,10) 22.0501 -DE/DX = 0.0 ! ! D18 D(3,6,9,11) -158.1882 -DE/DX = 0.0 ! ! D19 D(8,6,9,10) -178.6933 -DE/DX = 0.0 ! ! D20 D(8,6,9,11) 1.0684 -DE/DX = 0.0 ! ! D21 D(6,9,11,12) -176.3321 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) 3.4521 -DE/DX = 0.0 ! ! D23 D(9,11,12,13) -164.1104 -DE/DX = 0.0 ! ! D24 D(9,11,12,14) -44.3328 -DE/DX = 0.0 ! ! D25 D(9,11,12,15) 77.3747 -DE/DX = 0.0 ! ! D26 D(5,16,18,19) -173.3697 -DE/DX = 0.0 ! ! D27 D(17,16,18,19) 9.7755 -DE/DX = 0.0 ! ! D28 D(16,18,19,20) -159.5663 -DE/DX = 0.0 ! ! D29 D(16,18,19,21) -39.6035 -DE/DX = 0.0 ! ! D30 D(16,18,19,22) 82.2125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051889 0.229426 -0.059826 2 1 0 -1.251082 0.930450 -0.215534 3 6 0 -3.266881 0.107376 -0.719855 4 1 0 -3.515561 0.290903 -1.751765 5 6 0 -2.149817 -0.706685 1.008616 6 6 0 -4.113318 -0.473230 0.265571 7 1 0 -1.811471 -0.428770 2.012985 8 1 0 -4.320581 0.019915 1.222242 9 6 0 -5.123045 -1.488697 -0.126876 10 8 0 -5.163813 -2.206468 -1.098933 11 8 0 -6.097614 -1.519679 0.846348 12 6 0 -7.147443 -2.512785 0.695761 13 1 0 -7.919153 -2.155637 1.385529 14 1 0 -7.502271 -2.542238 -0.339918 15 1 0 -6.746697 -3.485222 0.999879 16 6 0 -2.257010 -2.175784 0.835550 17 8 0 -2.641758 -2.985598 1.649579 18 8 0 -1.776704 -2.544444 -0.399649 19 6 0 -1.952331 -3.938913 -0.776524 20 1 0 -1.201285 -4.074475 -1.560929 21 1 0 -1.777824 -4.599460 0.079499 22 1 0 -2.972672 -4.049822 -1.163146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075627 0.000000 3 C 1.388071 2.235003 0.000000 4 H 2.238029 2.810141 1.077201 0.000000 5 C 1.423889 2.233043 2.213174 3.237304 0.000000 6 C 2.202066 3.224000 1.422892 2.238494 2.112333 7 H 2.188051 2.669797 3.142306 4.194662 1.095660 8 H 2.614299 3.509716 2.211261 3.092929 2.299087 9 C 3.519721 4.566424 2.518812 2.896765 3.277341 10 O 4.086244 5.092162 3.015945 3.062643 3.971811 11 O 4.499823 5.533498 3.621236 4.086000 4.033905 12 C 5.835693 6.888644 4.891623 5.200156 5.323170 13 H 6.496335 7.520008 5.585473 5.934627 5.960433 14 H 6.121048 7.152090 5.010322 5.090565 5.816920 15 H 6.079704 7.153822 5.288985 5.680748 5.371373 16 C 2.574647 3.430068 2.941419 3.789815 1.483137 17 O 3.688683 4.555004 3.946072 4.802929 2.417909 18 O 2.808124 3.519243 3.058645 3.590409 2.345162 19 C 4.230675 4.951480 4.254845 4.613689 3.697705 20 H 4.636853 5.182842 4.739406 4.944575 4.341001 21 H 4.838663 5.562770 5.001056 5.503536 4.019370 22 H 4.514102 5.353966 4.191105 4.413966 4.070651 6 7 8 9 10 6 C 0.000000 7 H 2.890316 0.000000 8 H 1.096070 2.668750 0.000000 9 C 1.484835 4.082765 2.177149 0.000000 10 O 2.443261 4.907386 3.325007 1.209030 0.000000 11 O 2.317281 4.574073 2.381069 1.377647 2.264461 12 C 3.681137 5.877992 3.831828 2.413230 2.692499 13 H 4.309197 6.378052 4.208255 3.248138 3.710396 14 H 4.016517 6.510614 4.373570 2.610757 2.481377 15 H 4.067676 5.892769 4.268661 2.809258 2.923311 16 C 2.582527 2.153350 3.037919 3.100405 3.491801 17 O 3.223811 2.712712 3.469031 3.399013 3.810790 18 O 3.192524 3.209064 3.959518 3.519518 3.475016 19 C 4.215066 4.485789 5.027524 4.059437 3.663186 20 H 4.978454 5.141630 5.851503 4.911513 4.405056 21 H 4.744989 4.597189 5.395378 4.572739 4.310456 22 H 4.016754 4.954615 4.906087 3.501045 2.864118 11 12 13 14 15 11 O 0.000000 12 C 1.452955 0.000000 13 H 2.003288 1.094929 0.000000 14 H 2.103786 1.095172 1.816705 0.000000 15 H 2.075630 1.094859 1.814159 1.804208 0.000000 16 C 3.896259 4.904024 5.688826 5.387836 4.679628 17 O 3.838885 4.629743 5.348781 5.270603 4.185959 18 O 4.612258 5.481402 6.408410 5.725879 5.248292 19 C 5.066536 5.584859 6.592231 5.739613 5.132971 20 H 6.024617 6.548918 7.582434 6.598564 6.136493 21 H 5.360382 5.793686 6.737500 6.097324 5.174777 22 H 4.494992 4.821486 5.878040 4.844355 4.386423 16 17 18 19 20 16 C 0.000000 17 O 1.210979 0.000000 18 O 1.375617 2.267658 0.000000 19 C 2.408368 2.696311 1.455136 0.000000 20 H 3.234609 3.683474 2.005161 1.094413 0.000000 21 H 2.583686 2.411655 2.110136 1.095240 1.816319 22 H 2.831779 3.025474 2.068678 1.096756 1.815669 21 22 21 H 0.000000 22 H 1.809401 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674309 1.988835 -0.169804 2 1 0 2.488798 2.680792 -0.291361 3 6 0 0.497369 1.865496 -0.895298 4 1 0 0.308818 2.033826 -1.942425 5 6 0 1.508083 1.071410 0.906374 6 6 0 -0.408321 1.308083 0.050027 7 1 0 1.791797 1.363273 1.923623 8 1 0 -0.664735 1.818683 0.985393 9 6 0 -1.403319 0.294292 -0.382343 10 8 0 -1.395659 -0.439181 -1.343443 11 8 0 -2.431372 0.287226 0.534699 12 6 0 -3.479824 -0.699873 0.341147 13 1 0 -4.285946 -0.325195 0.980408 14 1 0 -3.776027 -0.743705 -0.712297 15 1 0 -3.105476 -1.670276 0.683051 16 6 0 1.397778 -0.399464 0.751265 17 8 0 0.960643 -1.192560 1.555243 18 8 0 1.943576 -0.792396 -0.448748 19 6 0 1.777085 -2.191493 -0.812382 20 1 0 2.569870 -2.346030 -1.550860 21 1 0 1.897255 -2.839095 0.062673 22 1 0 0.779185 -2.300699 -1.254134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2837584 0.7344905 0.6110084 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18424 -1.17956 -1.13067 -1.12292 -1.11285 Alpha occ. eigenvalues -- -0.99157 -0.96272 -0.90415 -0.87440 -0.79649 Alpha occ. eigenvalues -- -0.75817 -0.70559 -0.66478 -0.64270 -0.63545 Alpha occ. eigenvalues -- -0.61610 -0.60977 -0.60112 -0.58028 -0.55331 Alpha occ. eigenvalues -- -0.53451 -0.52679 -0.52483 -0.51034 -0.50775 Alpha occ. eigenvalues -- -0.48061 -0.47695 -0.42412 -0.41774 -0.41268 Alpha occ. eigenvalues -- -0.40874 -0.38529 -0.37916 Alpha virt. eigenvalues -- -0.05385 -0.00357 0.03171 0.03832 0.04516 Alpha virt. eigenvalues -- 0.05070 0.10542 0.10890 0.12432 0.12931 Alpha virt. eigenvalues -- 0.13171 0.14279 0.15947 0.16828 0.17533 Alpha virt. eigenvalues -- 0.18559 0.18734 0.19210 0.19379 0.19809 Alpha virt. eigenvalues -- 0.19881 0.19915 0.20419 0.20811 0.21371 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18424 -1.17956 -1.13067 -1.12292 -1.11285 1 1 C 1S 0.04747 0.03240 0.33956 0.07796 -0.28386 2 1PX -0.02379 -0.01140 -0.11015 -0.02365 0.10256 3 1PY -0.02227 -0.02040 -0.07940 -0.01970 0.04967 4 1PZ 0.00505 0.00987 0.02088 0.00974 -0.01711 5 2 H 1S 0.00924 0.00648 0.09476 0.02180 -0.08052 6 3 C 1S 0.07467 0.01819 0.32965 0.06244 -0.29334 7 1PX -0.01667 0.01409 0.04240 0.01071 -0.02641 8 1PY -0.02791 -0.00211 -0.04078 -0.00464 0.02876 9 1PZ 0.02466 0.01611 0.12129 0.03401 -0.10928 10 4 H 1S 0.02566 -0.00016 0.09193 0.01263 -0.08212 11 5 C 1S 0.08730 0.11406 0.28264 0.07336 -0.24223 12 1PX -0.01658 -0.01284 -0.02012 -0.00612 0.04143 13 1PY -0.04252 -0.08433 0.03927 0.00725 -0.05233 14 1PZ -0.01373 0.00175 -0.12927 -0.03161 0.05553 15 6 C 1S 0.13395 -0.00197 0.25137 0.10233 -0.25830 16 1PX -0.02596 0.04413 0.11589 -0.02075 -0.08027 17 1PY -0.05972 0.02176 0.03833 -0.00056 -0.03235 18 1PZ -0.04212 0.02498 -0.04611 0.02505 0.02722 19 7 H 1S 0.02909 0.04398 0.07445 0.01989 -0.08664 20 8 H 1S 0.03900 0.00871 0.09180 0.06026 -0.10640 21 9 C 1S 0.44909 -0.21945 0.00063 0.08823 -0.04988 22 1PX -0.03452 0.03980 0.11552 -0.17616 -0.04380 23 1PY -0.15882 0.09397 0.04694 0.10139 -0.07143 24 1PZ -0.16983 0.09869 -0.04189 0.29493 -0.05258 25 10 O 1S 0.57120 -0.30917 0.00713 -0.34993 0.08510 26 1PX -0.01094 0.01221 0.03208 -0.04512 -0.01164 27 1PY 0.17686 -0.09179 0.01516 -0.06740 -0.00094 28 1PZ 0.24156 -0.12553 -0.00815 -0.04531 0.01223 29 11 O 1S 0.21623 -0.12325 -0.24524 0.72496 -0.01579 30 1PX 0.05655 -0.02221 0.01523 0.02900 -0.03094 31 1PY -0.05598 0.03420 0.05169 -0.08824 -0.01974 32 1PZ -0.11781 0.06421 0.04773 -0.12520 0.00281 33 12 C 1S 0.08362 -0.05166 -0.09997 0.22510 0.02159 34 1PX 0.05619 -0.03213 -0.04837 0.12462 0.00269 35 1PY 0.02844 -0.01755 -0.03919 0.10414 0.00228 36 1PZ -0.01959 0.01042 -0.00091 0.00842 -0.00050 37 13 H 1S 0.01969 -0.01312 -0.03439 0.07744 0.00839 38 14 H 1S 0.04495 -0.02679 -0.03842 0.08047 0.00964 39 15 H 1S 0.03488 -0.02086 -0.03669 0.08071 0.00855 40 16 C 1S 0.24462 0.45045 0.08887 0.03020 -0.00227 41 1PX -0.03889 -0.06888 0.10806 0.03700 0.10729 42 1PY -0.08177 -0.18788 0.14270 0.03631 -0.11322 43 1PZ 0.04790 0.12064 -0.24785 -0.08268 -0.21823 44 17 O 1S 0.27516 0.56605 -0.33259 -0.10378 -0.15894 45 1PX 0.05386 0.11157 -0.02791 -0.00766 0.00174 46 1PY 0.09559 0.18616 -0.06350 -0.02073 -0.07907 47 1PZ -0.10599 -0.20604 0.03690 0.00922 -0.00850 48 18 O 1S 0.13069 0.22933 0.42495 0.16053 0.61435 49 1PX -0.04123 -0.06938 -0.05785 -0.01953 -0.06002 50 1PY -0.01478 -0.03824 0.01015 -0.00451 -0.13551 51 1PZ 0.06743 0.12303 0.08206 0.02900 0.06416 52 19 C 1S 0.04641 0.08647 0.09090 0.03875 0.24156 53 1PX -0.00569 -0.00755 0.00279 0.00238 0.01124 54 1PY 0.02846 0.05168 0.07948 0.03143 0.14194 55 1PZ 0.02309 0.04452 0.02607 0.01109 0.05118 56 20 H 1S 0.01111 0.02104 0.02944 0.01291 0.08595 57 21 H 1S 0.02500 0.04781 0.02864 0.01300 0.08970 58 22 H 1S 0.02068 0.03286 0.03302 0.01219 0.08691 6 7 8 9 10 O O O O O Eigenvalues -- -0.99157 -0.96272 -0.90415 -0.87440 -0.79649 1 1 C 1S 0.16158 0.18168 0.21436 -0.26486 0.28309 2 1PX 0.03678 -0.08621 0.09089 0.04074 0.16075 3 1PY -0.04707 0.05481 -0.03810 -0.08612 0.04268 4 1PZ 0.05873 -0.08236 0.12972 0.14523 0.14146 5 2 H 1S 0.06898 0.07274 0.11410 -0.14347 0.20795 6 3 C 1S -0.08527 0.27135 -0.20966 -0.23119 -0.26902 7 1PX 0.13056 0.04553 0.14883 -0.16512 0.11924 8 1PY 0.03317 0.02693 0.03997 -0.08291 0.02944 9 1PZ -0.00551 0.02977 0.01667 0.04007 0.07894 10 4 H 1S -0.04497 0.10747 -0.11356 -0.11809 -0.17647 11 5 C 1S 0.25597 -0.16883 0.33507 0.25301 0.09652 12 1PX 0.05462 -0.02526 0.07114 -0.02921 0.08279 13 1PY -0.03351 0.16992 0.05627 -0.13936 0.26071 14 1PZ -0.03016 -0.04089 0.01263 0.10994 -0.02394 15 6 C 1S -0.34736 0.02063 -0.27769 0.24079 -0.02148 16 1PX 0.14178 0.10567 0.01602 -0.08927 -0.15432 17 1PY 0.05576 0.09866 -0.02304 -0.08903 -0.10525 18 1PZ 0.04244 -0.06539 0.10470 0.06020 0.10743 19 7 H 1S 0.10177 -0.07327 0.17414 0.14353 0.08552 20 8 H 1S -0.13929 -0.00913 -0.08098 0.12654 0.03257 21 9 C 1S -0.30903 -0.13896 -0.04993 0.13264 0.22206 22 1PX -0.07045 0.01855 -0.13568 0.13821 -0.00856 23 1PY -0.18433 -0.03872 -0.09758 0.09475 0.03619 24 1PZ -0.15422 -0.08236 0.02572 0.02704 0.07743 25 10 O 1S 0.17505 0.05128 0.08533 -0.11218 -0.16485 26 1PX -0.03358 0.00074 -0.03506 0.03921 -0.02501 27 1PY -0.05744 -0.02236 -0.03467 0.03832 0.05942 28 1PZ -0.03913 -0.03234 0.00565 0.03067 0.11018 29 11 O 1S 0.00856 -0.03070 0.16113 -0.21134 -0.22794 30 1PX -0.29360 -0.18696 0.12188 -0.03212 0.16046 31 1PY -0.17141 -0.10023 0.06608 -0.03855 0.00812 32 1PZ 0.06464 0.04596 -0.02786 0.00029 -0.12039 33 12 C 1S 0.38438 0.28135 -0.34195 0.30396 0.16414 34 1PX 0.01689 -0.00525 0.05867 -0.07961 -0.08930 35 1PY 0.03486 0.01189 0.03790 -0.07135 -0.12601 36 1PZ 0.02289 0.01635 -0.00763 -0.00591 -0.05996 37 13 H 1S 0.17602 0.13409 -0.17354 0.15632 0.07176 38 14 H 1S 0.15689 0.11759 -0.15800 0.15261 0.12444 39 15 H 1S 0.16028 0.12120 -0.16234 0.15670 0.11209 40 16 C 1S 0.16687 -0.27294 0.01916 0.14736 -0.24262 41 1PX 0.05696 -0.08423 -0.00675 -0.01343 -0.01433 42 1PY 0.12099 -0.15093 0.12382 0.19372 -0.08040 43 1PZ -0.03465 0.10368 0.09090 0.05040 0.04311 44 17 O 1S -0.08204 0.16918 -0.04520 -0.17367 0.22761 45 1PX 0.01748 -0.02393 0.00172 0.00456 -0.04693 46 1PY 0.04010 -0.06224 0.03009 0.07950 -0.09347 47 1PZ -0.00577 0.02326 0.02509 -0.00161 0.09399 48 18 O 1S -0.01054 -0.06022 -0.15206 -0.17122 0.20441 49 1PX -0.01337 0.03761 0.02256 -0.01177 0.08013 50 1PY 0.14590 -0.27603 -0.13221 -0.05820 -0.05724 51 1PZ 0.09832 -0.20390 -0.09481 -0.02091 -0.14856 52 19 C 1S -0.18978 0.42503 0.35814 0.28338 -0.15468 53 1PX -0.00840 0.01654 0.00652 -0.00659 0.04061 54 1PY -0.02351 0.01577 -0.05402 -0.07879 0.13634 55 1PZ 0.00351 -0.02048 -0.03377 -0.03133 0.00133 56 20 H 1S -0.08633 0.20114 0.18110 0.14493 -0.06877 57 21 H 1S -0.07659 0.17767 0.16269 0.13678 -0.11155 58 22 H 1S -0.07834 0.18294 0.16674 0.14218 -0.10128 11 12 13 14 15 O O O O O Eigenvalues -- -0.75817 -0.70559 -0.66478 -0.64270 -0.63545 1 1 C 1S 0.17905 -0.16825 0.09872 0.04673 0.10785 2 1PX 0.05787 -0.08576 0.24654 0.16660 0.02759 3 1PY 0.07814 -0.05226 0.07558 0.25549 0.12046 4 1PZ -0.18165 -0.07435 0.00917 -0.07156 -0.21210 5 2 H 1S 0.15195 -0.13527 0.19867 0.21658 0.13571 6 3 C 1S 0.10766 0.26543 -0.02119 0.06214 -0.04804 7 1PX 0.17337 -0.04881 -0.05324 -0.05718 0.20544 8 1PY 0.06562 0.02148 -0.03129 0.17162 0.03888 9 1PZ -0.15342 -0.26071 -0.19633 -0.16165 0.00115 10 4 H 1S 0.12376 0.28793 0.11228 0.15799 -0.04480 11 5 C 1S -0.16759 0.18392 0.03710 -0.01877 -0.13071 12 1PX 0.05868 0.04354 0.14962 0.09928 -0.13791 13 1PY -0.10207 -0.14153 0.01913 0.00370 -0.22879 14 1PZ -0.11517 0.21123 0.05792 0.27091 -0.07155 15 6 C 1S -0.23231 -0.20562 -0.01616 0.08773 0.00750 16 1PX -0.08297 0.05393 -0.16670 -0.18808 -0.05163 17 1PY -0.12453 -0.02581 -0.23336 0.15409 -0.13527 18 1PZ -0.10404 -0.19389 -0.22607 0.12374 0.14900 19 7 H 1S -0.14778 0.19083 0.08055 0.17138 -0.16997 20 8 H 1S -0.18806 -0.20479 -0.16603 0.19087 0.05031 21 9 C 1S 0.21518 0.07690 0.12053 -0.08414 0.00153 22 1PX -0.08571 -0.11998 0.34307 -0.09756 0.15336 23 1PY -0.01496 -0.04192 0.16676 0.16473 -0.06037 24 1PZ 0.05863 -0.01870 -0.14441 0.04260 0.12536 25 10 O 1S -0.23135 -0.15882 -0.13463 0.25210 0.08290 26 1PX -0.05177 -0.07370 0.25965 -0.08568 0.13437 27 1PY 0.07779 0.07209 0.23011 -0.08696 -0.13392 28 1PZ 0.15020 0.09909 0.02379 -0.26573 0.00781 29 11 O 1S -0.19333 -0.08383 0.14812 0.03029 0.03945 30 1PX 0.19682 0.08384 -0.29936 0.07925 0.10039 31 1PY -0.00683 -0.02847 0.01186 0.23269 -0.04202 32 1PZ -0.18681 -0.15825 0.25878 -0.00970 0.18774 33 12 C 1S 0.09242 0.00465 -0.03025 0.05015 0.01971 34 1PX -0.06054 0.00451 0.01754 -0.16071 -0.00025 35 1PY -0.12532 -0.04717 0.20189 -0.05088 -0.08296 36 1PZ -0.08972 -0.08028 0.21072 -0.04808 0.12200 37 13 H 1S 0.01583 -0.03809 0.09608 0.07400 0.03908 38 14 H 1S 0.10467 0.04832 -0.15398 0.08808 -0.06310 39 15 H 1S 0.07977 0.01238 -0.08221 0.01178 0.08219 40 16 C 1S 0.19600 -0.03577 -0.00626 0.05728 0.12878 41 1PX 0.05158 0.00277 0.05969 0.15118 -0.25427 42 1PY -0.06013 0.21531 -0.00565 -0.08088 0.16262 43 1PZ -0.10628 0.20360 0.02061 0.14306 0.12756 44 17 O 1S -0.17020 0.04455 0.01200 -0.17985 -0.19535 45 1PX 0.07014 -0.01350 0.03973 0.21727 -0.10940 46 1PY 0.02708 0.11369 -0.01345 0.10670 0.33657 47 1PZ -0.13980 0.16660 0.02480 -0.05007 -0.09446 48 18 O 1S -0.22241 0.17738 0.00149 -0.01921 0.06213 49 1PX -0.10499 0.15953 0.03735 0.14293 -0.07153 50 1PY 0.09064 -0.07868 0.00475 -0.14685 -0.09171 51 1PZ 0.24107 -0.27258 0.01885 0.10649 -0.31834 52 19 C 1S 0.11976 -0.04204 0.00259 -0.02480 -0.03304 53 1PX -0.05926 0.09866 0.01501 0.09966 -0.01238 54 1PY -0.17404 0.15653 -0.01196 0.03580 0.21271 55 1PZ 0.03241 -0.08406 0.00475 0.09330 -0.16390 56 20 H 1S 0.03548 0.04248 0.00735 -0.01156 0.02895 57 21 H 1S 0.12642 -0.11157 0.00967 0.02599 -0.18690 58 22 H 1S 0.08872 -0.06418 -0.00644 -0.09613 0.02116 16 17 18 19 20 O O O O O Eigenvalues -- -0.61610 -0.60977 -0.60112 -0.58028 -0.55331 1 1 C 1S -0.00615 0.05641 0.04621 -0.00230 -0.03930 2 1PX 0.04543 0.00495 -0.03499 -0.20595 -0.28814 3 1PY -0.08100 -0.01946 0.03555 -0.27195 0.04380 4 1PZ -0.06634 -0.04636 -0.11802 0.07487 -0.18974 5 2 H 1S -0.00906 0.02712 0.03074 -0.23710 -0.14451 6 3 C 1S 0.02109 -0.07563 -0.04841 0.00137 0.03873 7 1PX 0.05264 0.05185 0.08632 0.10108 0.31644 8 1PY -0.01498 -0.02583 0.00260 -0.13234 0.18514 9 1PZ -0.14744 0.11666 0.17876 0.10028 -0.01525 10 4 H 1S 0.09752 -0.12259 -0.15308 -0.09491 0.01375 11 5 C 1S 0.01473 -0.06869 -0.11909 0.04085 0.03534 12 1PX 0.04601 -0.04487 -0.01783 0.00089 -0.10597 13 1PY -0.13814 -0.12876 -0.16101 0.08811 -0.04090 14 1PZ -0.11746 -0.16905 -0.09369 -0.18826 0.20213 15 6 C 1S -0.02308 0.00163 0.06614 -0.13000 -0.08432 16 1PX -0.09590 -0.02435 0.02533 0.06109 -0.05904 17 1PY -0.09392 0.02841 0.05235 -0.18472 0.03836 18 1PZ 0.01655 -0.02653 0.07396 -0.18833 0.33127 19 7 H 1S -0.07838 -0.17012 -0.15049 -0.08623 0.12696 20 8 H 1S -0.01389 -0.00939 0.07526 -0.24013 0.17961 21 9 C 1S -0.03680 0.01287 0.02014 0.02908 0.06309 22 1PX 0.04795 -0.16220 0.02610 0.04961 -0.00864 23 1PY 0.08831 0.24744 -0.08873 0.09165 -0.12312 24 1PZ 0.13774 -0.20888 -0.02938 0.06119 -0.04615 25 10 O 1S 0.22487 -0.02827 -0.09888 0.09599 -0.14051 26 1PX 0.06329 -0.16418 -0.00240 0.08944 0.02229 27 1PY -0.16179 0.26076 0.03769 -0.01244 0.11136 28 1PZ -0.20549 -0.15590 0.14213 -0.12511 0.27680 29 11 O 1S 0.07490 0.00577 -0.04338 0.11625 0.02026 30 1PX 0.19623 -0.26952 -0.06559 0.18311 -0.03388 31 1PY 0.17817 0.32904 -0.17673 0.27511 0.16085 32 1PZ 0.12818 -0.25451 0.01709 0.13049 0.11445 33 12 C 1S 0.05481 -0.00174 -0.02665 0.04371 -0.00057 34 1PX -0.15502 -0.21773 0.13896 -0.25851 -0.26902 35 1PY -0.14286 0.28401 0.02479 -0.10239 0.17084 36 1PZ 0.05299 -0.20798 0.04713 0.08994 0.20236 37 13 H 1S 0.09412 0.08844 -0.05925 0.16806 0.26737 38 14 H 1S 0.02871 0.16250 -0.07066 0.01634 -0.08843 39 15 H 1S 0.08968 -0.25604 0.01069 0.04661 -0.12300 40 16 C 1S -0.05191 0.05827 0.04619 -0.00335 -0.04125 41 1PX 0.08976 -0.07685 0.26613 0.03903 0.01656 42 1PY 0.19225 0.11630 0.07498 -0.09669 0.03642 43 1PZ -0.10198 0.02826 0.17356 0.07913 -0.03607 44 17 O 1S 0.32052 -0.00166 0.00236 -0.10873 0.07259 45 1PX -0.12668 -0.06469 0.25423 0.14017 -0.05716 46 1PY -0.18494 0.11418 0.06877 0.03008 -0.10260 47 1PZ 0.28838 0.02299 0.17377 -0.10539 0.09569 48 18 O 1S 0.10096 0.04604 0.07439 -0.07106 0.00028 49 1PX 0.07805 -0.00044 0.46772 0.12676 -0.03966 50 1PY 0.38495 0.08183 0.07610 -0.26953 -0.01949 51 1PZ -0.01815 -0.14418 0.08527 0.05285 0.07351 52 19 C 1S 0.07633 0.01857 0.02797 -0.03586 0.00382 53 1PX 0.00170 0.02034 0.38886 0.17906 -0.07342 54 1PY -0.23441 0.01753 -0.13726 0.11508 -0.04021 55 1PZ -0.16320 -0.14142 -0.00826 0.17276 0.14487 56 20 H 1S 0.13763 0.08169 0.21964 -0.02310 -0.10117 57 21 H 1S 0.04901 -0.07096 0.09168 0.04045 0.09241 58 22 H 1S 0.10152 0.02866 -0.20243 -0.18110 0.00831 21 22 23 24 25 O O O O O Eigenvalues -- -0.53451 -0.52679 -0.52483 -0.51034 -0.50775 1 1 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0.98197 5 2 H 1S 0.83034 6 3 C 1S 1.11533 7 1PX 0.96050 8 1PY 0.95124 9 1PZ 1.04849 10 4 H 1S 0.82658 11 5 C 1S 1.14496 12 1PX 0.97274 13 1PY 0.99458 14 1PZ 1.08590 15 6 C 1S 1.15510 16 1PX 0.98481 17 1PY 1.04163 18 1PZ 1.06455 19 7 H 1S 0.82252 20 8 H 1S 0.80118 21 9 C 1S 1.09363 22 1PX 0.77443 23 1PY 0.77764 24 1PZ 0.74508 25 10 O 1S 1.85206 26 1PX 1.76252 27 1PY 1.48651 28 1PZ 1.40025 29 11 O 1S 1.84943 30 1PX 1.40498 31 1PY 1.58317 32 1PZ 1.58922 33 12 C 1S 1.10531 34 1PX 0.93198 35 1PY 0.98702 36 1PZ 1.15366 37 13 H 1S 0.84334 38 14 H 1S 0.84754 39 15 H 1S 0.84992 40 16 C 1S 1.08749 41 1PX 0.69931 42 1PY 0.85461 43 1PZ 0.74587 44 17 O 1S 1.85281 45 1PX 1.52239 46 1PY 1.60230 47 1PZ 1.53844 48 18 O 1S 1.85014 49 1PX 1.72737 50 1PY 1.36727 51 1PZ 1.47280 52 19 C 1S 1.10753 53 1PX 1.15661 54 1PY 0.80135 55 1PZ 1.11636 56 20 H 1S 0.84458 57 21 H 1S 0.84490 58 22 H 1S 0.84219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127495 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.822524 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.801180 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.390788 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.501345 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.426805 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177970 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843340 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847541 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.849922 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.387279 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.515942 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.417579 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.181852 0.000000 0.000000 0.000000 20 H 0.000000 0.844579 0.000000 0.000000 21 H 0.000000 0.000000 0.844901 0.000000 22 H 0.000000 0.000000 0.000000 0.842194 Mulliken charges: 1 1 C -0.127495 2 H 0.169657 3 C -0.075566 4 H 0.173416 5 C -0.198179 6 C -0.246094 7 H 0.177476 8 H 0.198820 9 C 0.609212 10 O -0.501345 11 O -0.426805 12 C -0.177970 13 H 0.156660 14 H 0.152459 15 H 0.150078 16 C 0.612721 17 O -0.515942 18 O -0.417579 19 C -0.181852 20 H 0.155421 21 H 0.155099 22 H 0.157806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042162 3 C 0.097850 5 C -0.020703 6 C -0.047274 9 C 0.609212 10 O -0.501345 11 O -0.426805 12 C 0.281227 16 C 0.612721 17 O -0.515942 18 O -0.417579 19 C 0.286474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1266 Y= 1.7923 Z= -0.3169 Tot= 1.8245 N-N= 4.288486688280D+02 E-N=-7.731339055009D+02 KE=-3.963189087629D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184239 -0.987917 2 O -1.179561 -0.978817 3 O -1.130666 -1.018709 4 O -1.122921 -0.923415 5 O -1.112854 -0.992990 6 O -0.991566 -0.935093 7 O -0.962715 -0.910521 8 O -0.904152 -0.892162 9 O -0.874404 -0.852934 10 O -0.796490 -0.739758 11 O -0.758175 -0.684756 12 O -0.705585 -0.653721 13 O -0.664783 -0.573320 14 O -0.642701 -0.568753 15 O -0.635448 -0.542672 16 O -0.616100 -0.488783 17 O -0.609766 -0.522810 18 O -0.601120 -0.519182 19 O -0.580281 -0.511702 20 O -0.553309 -0.501637 21 O -0.534512 -0.481992 22 O -0.526791 -0.464723 23 O -0.524833 -0.463274 24 O -0.510343 -0.467789 25 O -0.507753 -0.461867 26 O -0.480608 -0.397629 27 O -0.476947 -0.401962 28 O -0.424125 -0.305346 29 O -0.417742 -0.285631 30 O -0.412678 -0.286078 31 O -0.408737 -0.264716 32 O -0.385293 -0.361771 33 O -0.379155 -0.373517 34 V -0.053852 -0.304619 35 V -0.003567 -0.281435 36 V 0.031715 -0.218138 37 V 0.038319 -0.215250 38 V 0.045158 -0.195845 39 V 0.050700 -0.199443 40 V 0.105418 -0.184260 41 V 0.108896 -0.185994 42 V 0.124317 -0.121476 43 V 0.129312 -0.112404 44 V 0.131715 -0.180808 45 V 0.142792 -0.183121 46 V 0.159465 -0.108531 47 V 0.168281 -0.138064 48 V 0.175329 -0.189154 49 V 0.185586 -0.258359 50 V 0.187344 -0.233120 51 V 0.192103 -0.248025 52 V 0.193791 -0.230815 53 V 0.198089 -0.244729 54 V 0.198808 -0.235671 55 V 0.199146 -0.249896 56 V 0.204188 -0.249946 57 V 0.208105 -0.264340 58 V 0.213714 -0.275587 Total kinetic energy from orbitals=-3.963189087629D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RPM6|ZDO|C8H10O4|JH6415|09-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,-2.0518889073, 0.2294255901,-0.0598256866|H,-1.2510817547,0.9304504938,-0.2155343572| C,-3.2668811602,0.1073759153,-0.7198550883|H,-3.5155609703,0.290903163 ,-1.7517649115|C,-2.1498171118,-0.7066849716,1.008615709|C,-4.11331767 29,-0.4732302482,0.2655706763|H,-1.8114713273,-0.4287701298,2.01298481 18|H,-4.3205814676,0.0199152785,1.222241781|C,-5.1230448436,-1.4886968 117,-0.1268756943|O,-5.1638127426,-2.2064677053,-1.0989334065|O,-6.097 6143006,-1.5196786131,0.8463483837|C,-7.1474432282,-2.5127854999,0.695 7613183|H,-7.919153171,-2.1556372505,1.3855286553|H,-7.5022708047,-2.5 422375955,-0.3399184276|H,-6.7466969177,-3.485221544,0.999879032|C,-2. 2570100904,-2.1757844657,0.8355504676|O,-2.6417581325,-2.9855978117,1. 6495788019|O,-1.776703777,-2.5444444519,-0.3996493913|C,-1.9523309055, -3.9389127513,-0.7765239909|H,-1.2012851076,-4.0744752434,-1.560929423 1|H,-1.7778243225,-4.5994598914,0.0794993712|H,-2.972672364,-4.0498218 758,-1.1631456309||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1505847|RM SD=5.311e-009|RMSF=2.711e-006|Dipole=0.0370997,0.7074921,-0.1155347|PG =C01 [X(C8H10O4)]||@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 16:34:24 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0518889073,0.2294255901,-0.0598256866 H,0,-1.2510817547,0.9304504938,-0.2155343572 C,0,-3.2668811602,0.1073759153,-0.7198550883 H,0,-3.5155609703,0.290903163,-1.7517649115 C,0,-2.1498171118,-0.7066849716,1.008615709 C,0,-4.1133176729,-0.4732302482,0.2655706763 H,0,-1.8114713273,-0.4287701298,2.0129848118 H,0,-4.3205814676,0.0199152785,1.222241781 C,0,-5.1230448436,-1.4886968117,-0.1268756943 O,0,-5.1638127426,-2.2064677053,-1.0989334065 O,0,-6.0976143006,-1.5196786131,0.8463483837 C,0,-7.1474432282,-2.5127854999,0.6957613183 H,0,-7.919153171,-2.1556372505,1.3855286553 H,0,-7.5022708047,-2.5422375955,-0.3399184276 H,0,-6.7466969177,-3.485221544,0.999879032 C,0,-2.2570100904,-2.1757844657,0.8355504676 O,0,-2.6417581325,-2.9855978117,1.6495788019 O,0,-1.776703777,-2.5444444519,-0.3996493913 C,0,-1.9523309055,-3.9389127513,-0.7765239909 H,0,-1.2012851076,-4.0744752434,-1.5609294231 H,0,-1.7778243225,-4.5994598914,0.0794993712 H,0,-2.972672364,-4.0498218758,-1.1631456309 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3881 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4239 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0772 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.4229 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0957 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4831 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0961 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.4848 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.209 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3776 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.453 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0949 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0952 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0949 calculate D2E/DX2 analytically ! ! R16 R(16,17) 1.211 calculate D2E/DX2 analytically ! ! R17 R(16,18) 1.3756 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4551 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0944 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0952 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0968 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 129.8024 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 126.0364 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 103.8154 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 129.986 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 103.1361 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 126.5571 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 119.9901 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 124.6541 calculate D2E/DX2 analytically ! ! A9 A(7,5,16) 112.3668 calculate D2E/DX2 analytically ! ! A10 A(3,6,8) 122.2335 calculate D2E/DX2 analytically ! ! A11 A(3,6,9) 120.036 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 114.192 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 129.8992 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 108.0428 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 122.0576 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 116.9554 calculate D2E/DX2 analytically ! ! A17 A(11,12,13) 102.7686 calculate D2E/DX2 analytically ! ! A18 A(11,12,14) 110.5175 calculate D2E/DX2 analytically ! ! A19 A(11,12,15) 108.2897 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 112.0963 calculate D2E/DX2 analytically ! ! A21 A(13,12,15) 111.8824 calculate D2E/DX2 analytically ! ! A22 A(14,12,15) 110.9396 calculate D2E/DX2 analytically ! ! A23 A(5,16,17) 127.3672 calculate D2E/DX2 analytically ! ! A24 A(5,16,18) 110.1819 calculate D2E/DX2 analytically ! ! A25 A(17,16,18) 122.3648 calculate D2E/DX2 analytically ! ! A26 A(16,18,19) 116.5668 calculate D2E/DX2 analytically ! ! A27 A(18,19,20) 102.7976 calculate D2E/DX2 analytically ! ! A28 A(18,19,21) 110.8734 calculate D2E/DX2 analytically ! ! A29 A(18,19,22) 107.4873 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 112.095 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 111.9165 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 111.2699 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 33.7922 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) -152.4956 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -152.7569 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,6) 20.9553 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) 37.3738 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,16) -121.5408 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,7) -136.4054 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,16) 64.6799 calculate D2E/DX2 analytically ! ! D9 D(1,3,6,8) 60.1275 calculate D2E/DX2 analytically ! ! D10 D(1,3,6,9) -142.3266 calculate D2E/DX2 analytically ! ! D11 D(4,3,6,8) -125.8691 calculate D2E/DX2 analytically ! ! D12 D(4,3,6,9) 31.6768 calculate D2E/DX2 analytically ! ! D13 D(1,5,16,17) -161.7226 calculate D2E/DX2 analytically ! ! D14 D(1,5,16,18) 21.6204 calculate D2E/DX2 analytically ! ! D15 D(7,5,16,17) 37.968 calculate D2E/DX2 analytically ! ! D16 D(7,5,16,18) -138.6891 calculate D2E/DX2 analytically ! ! D17 D(3,6,9,10) 22.0501 calculate D2E/DX2 analytically ! ! D18 D(3,6,9,11) -158.1882 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,10) -178.6933 calculate D2E/DX2 analytically ! ! D20 D(8,6,9,11) 1.0684 calculate D2E/DX2 analytically ! ! D21 D(6,9,11,12) -176.3321 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,12) 3.4521 calculate D2E/DX2 analytically ! ! D23 D(9,11,12,13) -164.1104 calculate D2E/DX2 analytically ! ! D24 D(9,11,12,14) -44.3328 calculate D2E/DX2 analytically ! ! D25 D(9,11,12,15) 77.3747 calculate D2E/DX2 analytically ! ! D26 D(5,16,18,19) -173.3697 calculate D2E/DX2 analytically ! ! D27 D(17,16,18,19) 9.7755 calculate D2E/DX2 analytically ! ! D28 D(16,18,19,20) -159.5663 calculate D2E/DX2 analytically ! ! D29 D(16,18,19,21) -39.6035 calculate D2E/DX2 analytically ! ! D30 D(16,18,19,22) 82.2125 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051889 0.229426 -0.059826 2 1 0 -1.251082 0.930450 -0.215534 3 6 0 -3.266881 0.107376 -0.719855 4 1 0 -3.515561 0.290903 -1.751765 5 6 0 -2.149817 -0.706685 1.008616 6 6 0 -4.113318 -0.473230 0.265571 7 1 0 -1.811471 -0.428770 2.012985 8 1 0 -4.320581 0.019915 1.222242 9 6 0 -5.123045 -1.488697 -0.126876 10 8 0 -5.163813 -2.206468 -1.098933 11 8 0 -6.097614 -1.519679 0.846348 12 6 0 -7.147443 -2.512785 0.695761 13 1 0 -7.919153 -2.155637 1.385529 14 1 0 -7.502271 -2.542238 -0.339918 15 1 0 -6.746697 -3.485222 0.999879 16 6 0 -2.257010 -2.175784 0.835550 17 8 0 -2.641758 -2.985598 1.649579 18 8 0 -1.776704 -2.544444 -0.399649 19 6 0 -1.952331 -3.938913 -0.776524 20 1 0 -1.201285 -4.074475 -1.560929 21 1 0 -1.777824 -4.599460 0.079499 22 1 0 -2.972672 -4.049822 -1.163146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075627 0.000000 3 C 1.388071 2.235003 0.000000 4 H 2.238029 2.810141 1.077201 0.000000 5 C 1.423889 2.233043 2.213174 3.237304 0.000000 6 C 2.202066 3.224000 1.422892 2.238494 2.112333 7 H 2.188051 2.669797 3.142306 4.194662 1.095660 8 H 2.614299 3.509716 2.211261 3.092929 2.299087 9 C 3.519721 4.566424 2.518812 2.896765 3.277341 10 O 4.086244 5.092162 3.015945 3.062643 3.971811 11 O 4.499823 5.533498 3.621236 4.086000 4.033905 12 C 5.835693 6.888644 4.891623 5.200156 5.323170 13 H 6.496335 7.520008 5.585473 5.934627 5.960433 14 H 6.121048 7.152090 5.010322 5.090565 5.816920 15 H 6.079704 7.153822 5.288985 5.680748 5.371373 16 C 2.574647 3.430068 2.941419 3.789815 1.483137 17 O 3.688683 4.555004 3.946072 4.802929 2.417909 18 O 2.808124 3.519243 3.058645 3.590409 2.345162 19 C 4.230675 4.951480 4.254845 4.613689 3.697705 20 H 4.636853 5.182842 4.739406 4.944575 4.341001 21 H 4.838663 5.562770 5.001056 5.503536 4.019370 22 H 4.514102 5.353966 4.191105 4.413966 4.070651 6 7 8 9 10 6 C 0.000000 7 H 2.890316 0.000000 8 H 1.096070 2.668750 0.000000 9 C 1.484835 4.082765 2.177149 0.000000 10 O 2.443261 4.907386 3.325007 1.209030 0.000000 11 O 2.317281 4.574073 2.381069 1.377647 2.264461 12 C 3.681137 5.877992 3.831828 2.413230 2.692499 13 H 4.309197 6.378052 4.208255 3.248138 3.710396 14 H 4.016517 6.510614 4.373570 2.610757 2.481377 15 H 4.067676 5.892769 4.268661 2.809258 2.923311 16 C 2.582527 2.153350 3.037919 3.100405 3.491801 17 O 3.223811 2.712712 3.469031 3.399013 3.810790 18 O 3.192524 3.209064 3.959518 3.519518 3.475016 19 C 4.215066 4.485789 5.027524 4.059437 3.663186 20 H 4.978454 5.141630 5.851503 4.911513 4.405056 21 H 4.744989 4.597189 5.395378 4.572739 4.310456 22 H 4.016754 4.954615 4.906087 3.501045 2.864118 11 12 13 14 15 11 O 0.000000 12 C 1.452955 0.000000 13 H 2.003288 1.094929 0.000000 14 H 2.103786 1.095172 1.816705 0.000000 15 H 2.075630 1.094859 1.814159 1.804208 0.000000 16 C 3.896259 4.904024 5.688826 5.387836 4.679628 17 O 3.838885 4.629743 5.348781 5.270603 4.185959 18 O 4.612258 5.481402 6.408410 5.725879 5.248292 19 C 5.066536 5.584859 6.592231 5.739613 5.132971 20 H 6.024617 6.548918 7.582434 6.598564 6.136493 21 H 5.360382 5.793686 6.737500 6.097324 5.174777 22 H 4.494992 4.821486 5.878040 4.844355 4.386423 16 17 18 19 20 16 C 0.000000 17 O 1.210979 0.000000 18 O 1.375617 2.267658 0.000000 19 C 2.408368 2.696311 1.455136 0.000000 20 H 3.234609 3.683474 2.005161 1.094413 0.000000 21 H 2.583686 2.411655 2.110136 1.095240 1.816319 22 H 2.831779 3.025474 2.068678 1.096756 1.815669 21 22 21 H 0.000000 22 H 1.809401 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674309 1.988835 -0.169804 2 1 0 2.488798 2.680792 -0.291361 3 6 0 0.497369 1.865496 -0.895298 4 1 0 0.308818 2.033826 -1.942425 5 6 0 1.508083 1.071410 0.906374 6 6 0 -0.408321 1.308083 0.050027 7 1 0 1.791797 1.363273 1.923623 8 1 0 -0.664735 1.818683 0.985393 9 6 0 -1.403319 0.294292 -0.382343 10 8 0 -1.395659 -0.439181 -1.343443 11 8 0 -2.431372 0.287226 0.534699 12 6 0 -3.479824 -0.699873 0.341147 13 1 0 -4.285946 -0.325195 0.980408 14 1 0 -3.776027 -0.743705 -0.712297 15 1 0 -3.105476 -1.670276 0.683051 16 6 0 1.397778 -0.399464 0.751265 17 8 0 0.960643 -1.192560 1.555243 18 8 0 1.943576 -0.792396 -0.448748 19 6 0 1.777085 -2.191493 -0.812382 20 1 0 2.569870 -2.346030 -1.550860 21 1 0 1.897255 -2.839095 0.062673 22 1 0 0.779185 -2.300699 -1.254134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2837584 0.7344905 0.6110084 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.163984669194 3.758353752837 -0.320883024718 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 H2 Shell 2 S 6 bf 5 - 5 4.703146768983 5.065962372752 -0.550591683527 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 C3 Shell 3 SP 6 bf 6 - 9 0.939890865532 3.525276042584 -1.691867705911 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 H4 Shell 4 S 6 bf 10 - 10 0.583581567261 3.843374328162 -3.670651258029 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 2.849864046648 2.024671263008 1.712799392754 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 -0.771615498857 2.471918316963 0.094536711217 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 H7 Shell 7 S 6 bf 19 - 19 3.386006201751 2.576213448900 3.635119748088 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 H8 Shell 8 S 6 bf 20 - 20 -1.256167919693 3.436813496863 1.862122023546 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 C9 Shell 9 SP 6 bf 21 - 24 -2.651888060452 0.556131397839 -0.722524410533 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 O10 Shell 10 SP 6 bf 25 - 28 -2.637413536347 -0.829931100703 -2.538739425908 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 O11 Shell 11 SP 6 bf 29 - 32 -4.594626815589 0.542777950128 1.010435391731 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 C12 Shell 12 SP 6 bf 33 - 36 -6.575914799105 -1.322568063696 0.644675189454 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 H13 Shell 13 S 6 bf 37 - 37 -8.099264807539 -0.614530346128 1.852702580964 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 38 - 38 -7.135656803040 -1.405398726389 -1.346046373583 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 H15 Shell 15 S 6 bf 39 - 39 -5.868499474827 -3.156364753237 1.290778577407 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 C16 Shell 16 SP 6 bf 40 - 43 2.641417864595 -0.754877002052 1.419685105811 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 O17 Shell 17 SP 6 bf 44 - 47 1.815351821210 -2.253612636054 2.938983915847 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 O18 Shell 18 SP 6 bf 48 - 51 3.672826969494 -1.497411550712 -0.848011077339 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 C19 Shell 19 SP 6 bf 52 - 55 3.358203861475 -4.141321531825 -1.535179696503 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 56 - 56 4.856350462622 -4.433354398814 -2.930699930652 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 H21 Shell 21 S 6 bf 57 - 57 3.585291806462 -5.365111548421 0.118435653346 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 H22 Shell 22 S 6 bf 58 - 58 1.472446993693 -4.347690228916 -2.369969141628 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 428.8486688280 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\jh6415\Transition Structures Comp Lab\Electrocyclic TS PM6 Opt TS.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) = -0.150584711561 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.20D-01 Max=3.57D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=4.35D-02 Max=3.22D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.10D-02 Max=1.20D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=2.15D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=4.68D-04 Max=5.31D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=9.48D-05 Max=6.42D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=1.75D-05 Max=1.12D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=3.16D-06 Max=4.68D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=7.86D-07 Max=7.69D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 5 RMS=1.35D-07 Max=1.09D-06 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=2.01D-08 Max=1.14D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 87.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18424 -1.17956 -1.13067 -1.12292 -1.11285 Alpha occ. eigenvalues -- -0.99157 -0.96272 -0.90415 -0.87440 -0.79649 Alpha occ. eigenvalues -- -0.75817 -0.70559 -0.66478 -0.64270 -0.63545 Alpha occ. eigenvalues -- -0.61610 -0.60977 -0.60112 -0.58028 -0.55331 Alpha occ. eigenvalues -- -0.53451 -0.52679 -0.52483 -0.51034 -0.50775 Alpha occ. eigenvalues -- -0.48061 -0.47695 -0.42412 -0.41774 -0.41268 Alpha occ. eigenvalues -- -0.40874 -0.38529 -0.37916 Alpha virt. eigenvalues -- -0.05385 -0.00357 0.03171 0.03832 0.04516 Alpha virt. eigenvalues -- 0.05070 0.10542 0.10890 0.12432 0.12931 Alpha virt. eigenvalues -- 0.13171 0.14279 0.15947 0.16828 0.17533 Alpha virt. eigenvalues -- 0.18559 0.18734 0.19210 0.19379 0.19809 Alpha virt. eigenvalues -- 0.19881 0.19915 0.20419 0.20811 0.21371 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18424 -1.17956 -1.13067 -1.12292 -1.11285 1 1 C 1S 0.04747 0.03240 0.33956 0.07796 -0.28386 2 1PX -0.02379 -0.01140 -0.11015 -0.02365 0.10256 3 1PY -0.02227 -0.02040 -0.07940 -0.01970 0.04967 4 1PZ 0.00505 0.00987 0.02088 0.00974 -0.01711 5 2 H 1S 0.00924 0.00648 0.09476 0.02180 -0.08052 6 3 C 1S 0.07467 0.01819 0.32965 0.06244 -0.29334 7 1PX -0.01667 0.01409 0.04240 0.01071 -0.02641 8 1PY -0.02791 -0.00211 -0.04078 -0.00464 0.02876 9 1PZ 0.02466 0.01611 0.12129 0.03401 -0.10928 10 4 H 1S 0.02566 -0.00016 0.09193 0.01263 -0.08212 11 5 C 1S 0.08730 0.11406 0.28264 0.07336 -0.24223 12 1PX -0.01658 -0.01284 -0.02012 -0.00612 0.04143 13 1PY -0.04252 -0.08433 0.03927 0.00725 -0.05233 14 1PZ -0.01373 0.00175 -0.12927 -0.03161 0.05553 15 6 C 1S 0.13395 -0.00197 0.25137 0.10233 -0.25830 16 1PX -0.02596 0.04413 0.11589 -0.02075 -0.08027 17 1PY -0.05972 0.02176 0.03833 -0.00056 -0.03235 18 1PZ -0.04212 0.02498 -0.04611 0.02505 0.02722 19 7 H 1S 0.02909 0.04398 0.07445 0.01989 -0.08664 20 8 H 1S 0.03900 0.00871 0.09180 0.06026 -0.10640 21 9 C 1S 0.44909 -0.21944 0.00063 0.08823 -0.04988 22 1PX -0.03452 0.03980 0.11552 -0.17616 -0.04380 23 1PY -0.15882 0.09397 0.04694 0.10139 -0.07143 24 1PZ -0.16983 0.09869 -0.04189 0.29493 -0.05258 25 10 O 1S 0.57120 -0.30917 0.00713 -0.34993 0.08510 26 1PX -0.01094 0.01221 0.03208 -0.04512 -0.01164 27 1PY 0.17686 -0.09179 0.01516 -0.06740 -0.00094 28 1PZ 0.24156 -0.12553 -0.00815 -0.04531 0.01223 29 11 O 1S 0.21623 -0.12325 -0.24524 0.72496 -0.01579 30 1PX 0.05655 -0.02221 0.01523 0.02900 -0.03094 31 1PY -0.05598 0.03420 0.05169 -0.08824 -0.01974 32 1PZ -0.11781 0.06421 0.04773 -0.12520 0.00281 33 12 C 1S 0.08362 -0.05166 -0.09997 0.22510 0.02159 34 1PX 0.05619 -0.03213 -0.04837 0.12462 0.00269 35 1PY 0.02844 -0.01755 -0.03919 0.10414 0.00228 36 1PZ -0.01959 0.01042 -0.00091 0.00842 -0.00050 37 13 H 1S 0.01969 -0.01312 -0.03439 0.07744 0.00839 38 14 H 1S 0.04495 -0.02679 -0.03842 0.08047 0.00964 39 15 H 1S 0.03488 -0.02086 -0.03669 0.08071 0.00855 40 16 C 1S 0.24462 0.45045 0.08887 0.03020 -0.00227 41 1PX -0.03889 -0.06888 0.10806 0.03700 0.10729 42 1PY -0.08177 -0.18788 0.14270 0.03631 -0.11322 43 1PZ 0.04790 0.12064 -0.24785 -0.08268 -0.21823 44 17 O 1S 0.27516 0.56605 -0.33259 -0.10378 -0.15894 45 1PX 0.05385 0.11157 -0.02791 -0.00766 0.00174 46 1PY 0.09559 0.18616 -0.06350 -0.02073 -0.07907 47 1PZ -0.10599 -0.20604 0.03690 0.00922 -0.00850 48 18 O 1S 0.13069 0.22933 0.42495 0.16053 0.61435 49 1PX -0.04123 -0.06938 -0.05785 -0.01953 -0.06002 50 1PY -0.01478 -0.03824 0.01015 -0.00451 -0.13551 51 1PZ 0.06743 0.12303 0.08206 0.02900 0.06416 52 19 C 1S 0.04641 0.08647 0.09090 0.03875 0.24156 53 1PX -0.00569 -0.00755 0.00279 0.00238 0.01124 54 1PY 0.02846 0.05168 0.07948 0.03143 0.14194 55 1PZ 0.02309 0.04452 0.02607 0.01109 0.05118 56 20 H 1S 0.01111 0.02104 0.02944 0.01291 0.08595 57 21 H 1S 0.02500 0.04781 0.02864 0.01300 0.08970 58 22 H 1S 0.02068 0.03286 0.03302 0.01219 0.08691 6 7 8 9 10 O O O O O Eigenvalues -- -0.99157 -0.96272 -0.90415 -0.87440 -0.79649 1 1 C 1S 0.16158 0.18168 0.21436 -0.26486 0.28309 2 1PX 0.03678 -0.08621 0.09089 0.04074 0.16075 3 1PY -0.04707 0.05481 -0.03810 -0.08612 0.04268 4 1PZ 0.05873 -0.08236 0.12972 0.14523 0.14146 5 2 H 1S 0.06898 0.07274 0.11410 -0.14347 0.20795 6 3 C 1S -0.08527 0.27135 -0.20966 -0.23119 -0.26902 7 1PX 0.13056 0.04553 0.14883 -0.16512 0.11924 8 1PY 0.03317 0.02693 0.03997 -0.08291 0.02944 9 1PZ -0.00551 0.02977 0.01667 0.04007 0.07894 10 4 H 1S -0.04497 0.10747 -0.11356 -0.11809 -0.17647 11 5 C 1S 0.25597 -0.16883 0.33507 0.25301 0.09652 12 1PX 0.05462 -0.02526 0.07114 -0.02921 0.08279 13 1PY -0.03351 0.16992 0.05627 -0.13936 0.26071 14 1PZ -0.03016 -0.04089 0.01263 0.10994 -0.02394 15 6 C 1S -0.34736 0.02063 -0.27769 0.24079 -0.02148 16 1PX 0.14178 0.10567 0.01602 -0.08927 -0.15432 17 1PY 0.05576 0.09866 -0.02304 -0.08903 -0.10525 18 1PZ 0.04244 -0.06539 0.10470 0.06020 0.10743 19 7 H 1S 0.10177 -0.07327 0.17414 0.14353 0.08552 20 8 H 1S -0.13929 -0.00913 -0.08098 0.12654 0.03257 21 9 C 1S -0.30903 -0.13896 -0.04993 0.13264 0.22206 22 1PX -0.07045 0.01855 -0.13568 0.13821 -0.00856 23 1PY -0.18433 -0.03872 -0.09758 0.09475 0.03619 24 1PZ -0.15422 -0.08236 0.02572 0.02704 0.07743 25 10 O 1S 0.17505 0.05128 0.08533 -0.11218 -0.16485 26 1PX -0.03358 0.00074 -0.03506 0.03921 -0.02501 27 1PY -0.05744 -0.02236 -0.03467 0.03832 0.05942 28 1PZ -0.03913 -0.03234 0.00565 0.03067 0.11018 29 11 O 1S 0.00856 -0.03070 0.16113 -0.21134 -0.22794 30 1PX -0.29360 -0.18696 0.12188 -0.03212 0.16046 31 1PY -0.17141 -0.10023 0.06608 -0.03855 0.00812 32 1PZ 0.06464 0.04596 -0.02786 0.00029 -0.12039 33 12 C 1S 0.38438 0.28135 -0.34195 0.30396 0.16414 34 1PX 0.01689 -0.00525 0.05867 -0.07961 -0.08930 35 1PY 0.03486 0.01189 0.03790 -0.07135 -0.12601 36 1PZ 0.02289 0.01635 -0.00763 -0.00591 -0.05996 37 13 H 1S 0.17602 0.13409 -0.17354 0.15632 0.07176 38 14 H 1S 0.15689 0.11759 -0.15800 0.15261 0.12444 39 15 H 1S 0.16028 0.12120 -0.16234 0.15670 0.11209 40 16 C 1S 0.16687 -0.27294 0.01916 0.14736 -0.24262 41 1PX 0.05696 -0.08423 -0.00675 -0.01343 -0.01433 42 1PY 0.12099 -0.15093 0.12382 0.19372 -0.08040 43 1PZ -0.03465 0.10368 0.09090 0.05040 0.04311 44 17 O 1S -0.08204 0.16918 -0.04520 -0.17367 0.22761 45 1PX 0.01748 -0.02393 0.00172 0.00456 -0.04693 46 1PY 0.04010 -0.06224 0.03009 0.07950 -0.09347 47 1PZ -0.00577 0.02326 0.02509 -0.00161 0.09399 48 18 O 1S -0.01054 -0.06022 -0.15206 -0.17122 0.20441 49 1PX -0.01337 0.03761 0.02256 -0.01177 0.08013 50 1PY 0.14590 -0.27603 -0.13221 -0.05820 -0.05724 51 1PZ 0.09832 -0.20390 -0.09481 -0.02091 -0.14856 52 19 C 1S -0.18978 0.42503 0.35814 0.28338 -0.15468 53 1PX -0.00840 0.01654 0.00652 -0.00659 0.04061 54 1PY -0.02351 0.01577 -0.05402 -0.07879 0.13634 55 1PZ 0.00351 -0.02048 -0.03377 -0.03133 0.00133 56 20 H 1S -0.08633 0.20114 0.18110 0.14493 -0.06877 57 21 H 1S -0.07659 0.17767 0.16269 0.13678 -0.11155 58 22 H 1S -0.07834 0.18294 0.16674 0.14218 -0.10128 11 12 13 14 15 O O O O O Eigenvalues -- -0.75817 -0.70559 -0.66478 -0.64270 -0.63545 1 1 C 1S 0.17905 -0.16825 0.09872 0.04673 0.10785 2 1PX 0.05787 -0.08576 0.24654 0.16660 0.02759 3 1PY 0.07814 -0.05226 0.07558 0.25549 0.12046 4 1PZ -0.18165 -0.07435 0.00917 -0.07156 -0.21210 5 2 H 1S 0.15195 -0.13527 0.19867 0.21658 0.13571 6 3 C 1S 0.10766 0.26543 -0.02119 0.06214 -0.04804 7 1PX 0.17337 -0.04881 -0.05324 -0.05718 0.20544 8 1PY 0.06562 0.02148 -0.03129 0.17162 0.03888 9 1PZ -0.15342 -0.26071 -0.19633 -0.16165 0.00115 10 4 H 1S 0.12376 0.28793 0.11228 0.15799 -0.04480 11 5 C 1S -0.16759 0.18392 0.03710 -0.01877 -0.13071 12 1PX 0.05868 0.04354 0.14962 0.09928 -0.13791 13 1PY -0.10207 -0.14153 0.01913 0.00370 -0.22879 14 1PZ -0.11517 0.21123 0.05792 0.27091 -0.07155 15 6 C 1S -0.23231 -0.20562 -0.01616 0.08773 0.00750 16 1PX -0.08297 0.05393 -0.16670 -0.18808 -0.05163 17 1PY -0.12453 -0.02581 -0.23336 0.15409 -0.13527 18 1PZ -0.10404 -0.19389 -0.22607 0.12374 0.14900 19 7 H 1S -0.14778 0.19083 0.08055 0.17138 -0.16997 20 8 H 1S -0.18806 -0.20479 -0.16603 0.19087 0.05031 21 9 C 1S 0.21518 0.07690 0.12053 -0.08414 0.00153 22 1PX -0.08571 -0.11998 0.34307 -0.09756 0.15336 23 1PY -0.01496 -0.04192 0.16676 0.16473 -0.06037 24 1PZ 0.05863 -0.01870 -0.14441 0.04260 0.12536 25 10 O 1S -0.23135 -0.15882 -0.13463 0.25210 0.08290 26 1PX -0.05177 -0.07370 0.25965 -0.08568 0.13437 27 1PY 0.07779 0.07209 0.23011 -0.08696 -0.13392 28 1PZ 0.15020 0.09909 0.02379 -0.26573 0.00781 29 11 O 1S -0.19333 -0.08383 0.14812 0.03029 0.03945 30 1PX 0.19682 0.08384 -0.29936 0.07925 0.10039 31 1PY -0.00683 -0.02847 0.01186 0.23269 -0.04202 32 1PZ -0.18681 -0.15825 0.25878 -0.00970 0.18774 33 12 C 1S 0.09242 0.00465 -0.03025 0.05015 0.01971 34 1PX -0.06054 0.00451 0.01754 -0.16071 -0.00025 35 1PY -0.12532 -0.04717 0.20189 -0.05088 -0.08296 36 1PZ -0.08972 -0.08028 0.21072 -0.04808 0.12200 37 13 H 1S 0.01583 -0.03809 0.09608 0.07400 0.03908 38 14 H 1S 0.10467 0.04832 -0.15398 0.08808 -0.06310 39 15 H 1S 0.07977 0.01238 -0.08221 0.01178 0.08219 40 16 C 1S 0.19600 -0.03577 -0.00626 0.05728 0.12878 41 1PX 0.05158 0.00277 0.05969 0.15118 -0.25427 42 1PY -0.06013 0.21531 -0.00565 -0.08088 0.16262 43 1PZ -0.10628 0.20360 0.02061 0.14306 0.12756 44 17 O 1S -0.17020 0.04455 0.01200 -0.17985 -0.19535 45 1PX 0.07014 -0.01350 0.03973 0.21727 -0.10940 46 1PY 0.02708 0.11369 -0.01345 0.10670 0.33657 47 1PZ -0.13980 0.16660 0.02480 -0.05007 -0.09446 48 18 O 1S -0.22241 0.17738 0.00149 -0.01921 0.06213 49 1PX -0.10499 0.15953 0.03735 0.14293 -0.07153 50 1PY 0.09064 -0.07868 0.00475 -0.14685 -0.09171 51 1PZ 0.24107 -0.27258 0.01885 0.10649 -0.31834 52 19 C 1S 0.11976 -0.04204 0.00259 -0.02480 -0.03304 53 1PX -0.05926 0.09866 0.01501 0.09966 -0.01238 54 1PY -0.17404 0.15653 -0.01196 0.03580 0.21271 55 1PZ 0.03241 -0.08406 0.00475 0.09330 -0.16390 56 20 H 1S 0.03548 0.04248 0.00735 -0.01156 0.02895 57 21 H 1S 0.12642 -0.11157 0.00967 0.02599 -0.18690 58 22 H 1S 0.08872 -0.06418 -0.00644 -0.09613 0.02116 16 17 18 19 20 O O O O O Eigenvalues -- -0.61610 -0.60977 -0.60112 -0.58028 -0.55331 1 1 C 1S -0.00615 0.05641 0.04621 -0.00230 -0.03930 2 1PX 0.04543 0.00495 -0.03499 -0.20595 -0.28814 3 1PY -0.08100 -0.01946 0.03555 -0.27195 0.04380 4 1PZ -0.06634 -0.04636 -0.11802 0.07487 -0.18974 5 2 H 1S -0.00906 0.02712 0.03074 -0.23710 -0.14451 6 3 C 1S 0.02109 -0.07563 -0.04841 0.00137 0.03873 7 1PX 0.05264 0.05185 0.08632 0.10108 0.31644 8 1PY -0.01498 -0.02583 0.00260 -0.13234 0.18514 9 1PZ -0.14744 0.11666 0.17876 0.10028 -0.01525 10 4 H 1S 0.09752 -0.12259 -0.15308 -0.09491 0.01375 11 5 C 1S 0.01473 -0.06869 -0.11909 0.04085 0.03534 12 1PX 0.04601 -0.04487 -0.01783 0.00089 -0.10597 13 1PY -0.13814 -0.12876 -0.16101 0.08811 -0.04090 14 1PZ -0.11746 -0.16905 -0.09369 -0.18826 0.20213 15 6 C 1S -0.02308 0.00163 0.06614 -0.13000 -0.08432 16 1PX -0.09590 -0.02435 0.02533 0.06109 -0.05904 17 1PY -0.09392 0.02841 0.05235 -0.18472 0.03836 18 1PZ 0.01655 -0.02653 0.07396 -0.18833 0.33127 19 7 H 1S -0.07838 -0.17012 -0.15049 -0.08623 0.12696 20 8 H 1S -0.01389 -0.00939 0.07526 -0.24013 0.17961 21 9 C 1S -0.03680 0.01287 0.02014 0.02908 0.06309 22 1PX 0.04795 -0.16220 0.02610 0.04961 -0.00864 23 1PY 0.08831 0.24744 -0.08873 0.09165 -0.12312 24 1PZ 0.13774 -0.20888 -0.02938 0.06119 -0.04615 25 10 O 1S 0.22487 -0.02827 -0.09888 0.09599 -0.14051 26 1PX 0.06329 -0.16418 -0.00240 0.08944 0.02229 27 1PY -0.16179 0.26076 0.03769 -0.01244 0.11136 28 1PZ -0.20549 -0.15590 0.14213 -0.12511 0.27680 29 11 O 1S 0.07490 0.00577 -0.04338 0.11625 0.02026 30 1PX 0.19623 -0.26952 -0.06559 0.18311 -0.03388 31 1PY 0.17817 0.32904 -0.17673 0.27511 0.16085 32 1PZ 0.12818 -0.25451 0.01709 0.13049 0.11445 33 12 C 1S 0.05481 -0.00174 -0.02665 0.04371 -0.00057 34 1PX -0.15502 -0.21773 0.13896 -0.25851 -0.26902 35 1PY -0.14286 0.28401 0.02479 -0.10239 0.17084 36 1PZ 0.05299 -0.20798 0.04713 0.08994 0.20236 37 13 H 1S 0.09412 0.08844 -0.05925 0.16806 0.26737 38 14 H 1S 0.02871 0.16250 -0.07066 0.01634 -0.08843 39 15 H 1S 0.08968 -0.25604 0.01069 0.04661 -0.12300 40 16 C 1S -0.05191 0.05827 0.04619 -0.00335 -0.04125 41 1PX 0.08976 -0.07685 0.26613 0.03903 0.01656 42 1PY 0.19225 0.11630 0.07498 -0.09669 0.03642 43 1PZ -0.10198 0.02826 0.17356 0.07913 -0.03607 44 17 O 1S 0.32052 -0.00166 0.00236 -0.10873 0.07259 45 1PX -0.12668 -0.06469 0.25423 0.14017 -0.05716 46 1PY -0.18494 0.11418 0.06877 0.03008 -0.10260 47 1PZ 0.28838 0.02299 0.17377 -0.10539 0.09569 48 18 O 1S 0.10096 0.04604 0.07439 -0.07106 0.00028 49 1PX 0.07805 -0.00044 0.46772 0.12676 -0.03966 50 1PY 0.38495 0.08183 0.07610 -0.26953 -0.01949 51 1PZ -0.01815 -0.14418 0.08527 0.05285 0.07351 52 19 C 1S 0.07633 0.01857 0.02797 -0.03586 0.00382 53 1PX 0.00170 0.02034 0.38886 0.17906 -0.07342 54 1PY -0.23441 0.01753 -0.13726 0.11508 -0.04021 55 1PZ -0.16320 -0.14142 -0.00826 0.17276 0.14487 56 20 H 1S 0.13763 0.08169 0.21964 -0.02310 -0.10117 57 21 H 1S 0.04901 -0.07096 0.09168 0.04045 0.09241 58 22 H 1S 0.10152 0.02866 -0.20243 -0.18110 0.00831 21 22 23 24 25 O O O O O Eigenvalues -- -0.53451 -0.52679 -0.52483 -0.51034 -0.50775 1 1 C 1S -0.00415 0.00322 0.03041 -0.00972 -0.00559 2 1PX -0.04730 -0.05325 -0.05286 0.13038 -0.27913 3 1PY 0.03713 0.02403 0.02669 0.30761 0.12342 4 1PZ 0.05559 -0.04215 -0.19237 -0.05969 -0.17874 5 2 H 1S -0.01711 -0.01319 0.01638 0.22717 -0.08977 6 3 C 1S 0.00830 0.01668 -0.02568 0.01344 0.01145 7 1PX -0.08158 0.00907 0.14657 -0.23086 0.25930 8 1PY 0.04286 -0.04782 -0.02374 -0.07351 0.05810 9 1PZ 0.15418 0.15551 0.13212 0.32123 0.18863 10 4 H 1S -0.08823 -0.11159 -0.13226 -0.20993 -0.16002 11 5 C 1S -0.03962 -0.05099 -0.00722 -0.06188 -0.01251 12 1PX 0.05313 0.06796 -0.00672 -0.04792 -0.05367 13 1PY 0.07855 0.04116 -0.23519 -0.12651 0.11568 14 1PZ 0.04138 0.09737 0.01834 0.22036 0.37059 15 6 C 1S -0.04161 0.01764 0.01638 0.02315 -0.04910 16 1PX 0.03818 0.06303 -0.04290 0.25945 -0.03974 17 1PY 0.20580 -0.03555 -0.06867 0.08663 -0.15578 18 1PZ -0.08377 -0.11168 -0.04759 -0.31897 -0.05587 19 7 H 1S 0.03061 0.06017 -0.03766 0.08262 0.26606 20 8 H 1S -0.00919 -0.08225 -0.04420 -0.19326 -0.10308 21 9 C 1S 0.00873 0.00756 0.00865 -0.02616 0.02323 22 1PX -0.19598 0.12755 0.00084 -0.04330 0.12717 23 1PY 0.07417 -0.13093 0.18206 -0.11784 0.15569 24 1PZ -0.17128 0.13360 -0.07015 0.02610 -0.03314 25 10 O 1S -0.08605 0.01728 0.04366 -0.03036 0.04333 26 1PX -0.21038 0.20590 -0.03320 -0.00963 0.16054 27 1PY 0.32427 -0.27231 0.15903 -0.09665 0.12069 28 1PZ -0.02570 0.15439 -0.23795 0.14307 -0.20775 29 11 O 1S 0.04407 0.01445 -0.00200 0.06208 0.04660 30 1PX 0.12451 0.01307 -0.03696 0.13251 -0.04097 31 1PY 0.09063 0.03238 -0.06146 0.12755 0.00402 32 1PZ 0.13055 -0.02465 -0.02854 0.04643 0.00423 33 12 C 1S -0.00093 0.00401 0.00495 -0.00416 0.01401 34 1PX -0.00528 -0.14834 0.20993 -0.19511 0.15847 35 1PY -0.24922 0.15600 -0.14469 -0.02695 -0.11432 36 1PZ 0.38754 -0.18518 -0.02502 0.04391 -0.20234 37 13 H 1S 0.10642 0.04209 -0.15930 0.11887 -0.19978 38 14 H 1S -0.25115 0.15029 -0.01752 0.00875 0.11837 39 15 H 1S 0.24347 -0.17497 0.13968 -0.02144 0.07464 40 16 C 1S 0.01676 -0.01459 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0.98197 5 2 H 1S 0.83034 6 3 C 1S 1.11533 7 1PX 0.96050 8 1PY 0.95124 9 1PZ 1.04849 10 4 H 1S 0.82658 11 5 C 1S 1.14496 12 1PX 0.97274 13 1PY 0.99458 14 1PZ 1.08590 15 6 C 1S 1.15510 16 1PX 0.98481 17 1PY 1.04163 18 1PZ 1.06455 19 7 H 1S 0.82252 20 8 H 1S 0.80118 21 9 C 1S 1.09363 22 1PX 0.77443 23 1PY 0.77764 24 1PZ 0.74508 25 10 O 1S 1.85206 26 1PX 1.76252 27 1PY 1.48651 28 1PZ 1.40025 29 11 O 1S 1.84943 30 1PX 1.40498 31 1PY 1.58317 32 1PZ 1.58922 33 12 C 1S 1.10531 34 1PX 0.93198 35 1PY 0.98702 36 1PZ 1.15366 37 13 H 1S 0.84334 38 14 H 1S 0.84754 39 15 H 1S 0.84992 40 16 C 1S 1.08749 41 1PX 0.69931 42 1PY 0.85461 43 1PZ 0.74587 44 17 O 1S 1.85281 45 1PX 1.52239 46 1PY 1.60230 47 1PZ 1.53844 48 18 O 1S 1.85014 49 1PX 1.72737 50 1PY 1.36727 51 1PZ 1.47280 52 19 C 1S 1.10753 53 1PX 1.15661 54 1PY 0.80135 55 1PZ 1.11636 56 20 H 1S 0.84458 57 21 H 1S 0.84490 58 22 H 1S 0.84219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127495 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.830343 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.075566 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826584 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.198179 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.246094 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.822524 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.801180 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.390788 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.501345 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.426805 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177970 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843340 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847541 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.849922 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.387279 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.515942 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.417579 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.181852 0.000000 0.000000 0.000000 20 H 0.000000 0.844579 0.000000 0.000000 21 H 0.000000 0.000000 0.844901 0.000000 22 H 0.000000 0.000000 0.000000 0.842194 Mulliken charges: 1 1 C -0.127495 2 H 0.169657 3 C -0.075566 4 H 0.173416 5 C -0.198179 6 C -0.246094 7 H 0.177476 8 H 0.198820 9 C 0.609212 10 O -0.501345 11 O -0.426805 12 C -0.177970 13 H 0.156660 14 H 0.152459 15 H 0.150078 16 C 0.612721 17 O -0.515942 18 O -0.417579 19 C -0.181852 20 H 0.155421 21 H 0.155099 22 H 0.157806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042162 3 C 0.097850 5 C -0.020703 6 C -0.047274 9 C 0.609212 10 O -0.501345 11 O -0.426805 12 C 0.281227 16 C 0.612721 17 O -0.515942 18 O -0.417579 19 C 0.286474 APT charges: 1 1 C -0.260962 2 H 0.214071 3 C -0.163889 4 H 0.197902 5 C -0.273733 6 C -0.390126 7 H 0.200774 8 H 0.151837 9 C 1.489111 10 O -0.794010 11 O -0.846455 12 C -0.108058 13 H 0.156842 14 H 0.152824 15 H 0.133843 16 C 1.330999 17 O -0.791153 18 O -0.733718 19 C -0.110241 20 H 0.152988 21 H 0.154832 22 H 0.136380 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046892 3 C 0.034014 5 C -0.072959 6 C -0.238290 9 C 1.489111 10 O -0.794010 11 O -0.846455 12 C 0.335451 16 C 1.330999 17 O -0.791153 18 O -0.733718 19 C 0.333958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1266 Y= 1.7923 Z= -0.3169 Tot= 1.8245 N-N= 4.288486688280D+02 E-N=-7.731339055033D+02 KE=-3.963189087602D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184239 -0.987917 2 O -1.179561 -0.978817 3 O -1.130666 -1.018709 4 O -1.122921 -0.923415 5 O -1.112854 -0.992990 6 O -0.991566 -0.935093 7 O -0.962715 -0.910521 8 O -0.904152 -0.892162 9 O -0.874404 -0.852934 10 O -0.796490 -0.739758 11 O -0.758175 -0.684756 12 O -0.705585 -0.653721 13 O -0.664783 -0.573320 14 O -0.642701 -0.568753 15 O -0.635448 -0.542672 16 O -0.616100 -0.488783 17 O -0.609766 -0.522810 18 O -0.601120 -0.519182 19 O -0.580281 -0.511702 20 O -0.553309 -0.501637 21 O -0.534512 -0.481992 22 O -0.526791 -0.464723 23 O -0.524833 -0.463274 24 O -0.510343 -0.467789 25 O -0.507753 -0.461867 26 O -0.480608 -0.397629 27 O -0.476947 -0.401962 28 O -0.424125 -0.305346 29 O -0.417742 -0.285631 30 O -0.412678 -0.286078 31 O -0.408737 -0.264716 32 O -0.385293 -0.361771 33 O -0.379155 -0.373517 34 V -0.053852 -0.304619 35 V -0.003567 -0.281435 36 V 0.031715 -0.218138 37 V 0.038319 -0.215250 38 V 0.045158 -0.195845 39 V 0.050700 -0.199443 40 V 0.105418 -0.184260 41 V 0.108896 -0.185994 42 V 0.124317 -0.121476 43 V 0.129312 -0.112404 44 V 0.131715 -0.180808 45 V 0.142792 -0.183121 46 V 0.159465 -0.108531 47 V 0.168281 -0.138064 48 V 0.175329 -0.189154 49 V 0.185586 -0.258359 50 V 0.187344 -0.233120 51 V 0.192103 -0.248025 52 V 0.193791 -0.230815 53 V 0.198089 -0.244729 54 V 0.198808 -0.235671 55 V 0.199146 -0.249896 56 V 0.204188 -0.249946 57 V 0.208105 -0.264340 58 V 0.213714 -0.275587 Total kinetic energy from orbitals=-3.963189087602D+01 Exact polarizability: 102.068 11.743 75.491 -1.246 -4.147 84.236 Approx polarizability: 69.713 11.969 54.084 -4.394 -1.831 74.025 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -691.5286 -1.5957 -1.3003 -0.4896 0.0724 0.0855 Low frequencies --- 0.7783 21.4276 35.1991 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 216.9233629 106.3699193 101.6008190 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -691.5286 21.4275 35.1991 Red. masses -- 3.1412 6.5044 4.1092 Frc consts -- 0.8850 0.0018 0.0030 IR Inten -- 25.1348 5.0774 1.7743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.13 0.03 -0.03 -0.02 0.04 0.03 0.02 2 1 -0.21 0.27 0.17 0.06 -0.06 -0.01 0.04 0.02 0.02 3 6 -0.07 -0.10 0.02 0.05 0.01 -0.05 0.05 0.02 0.00 4 1 0.14 -0.28 -0.06 0.08 0.00 -0.06 0.07 0.01 -0.01 5 6 0.32 0.01 0.03 -0.04 -0.01 -0.01 0.02 0.04 0.03 6 6 -0.14 0.06 -0.16 0.00 0.06 -0.07 0.03 0.02 -0.02 7 1 0.59 -0.10 -0.02 -0.06 0.00 -0.01 0.00 0.05 0.03 8 1 0.26 -0.33 0.17 0.00 0.07 -0.07 0.00 0.03 -0.03 9 6 -0.07 0.04 -0.05 -0.04 0.10 -0.09 0.08 -0.02 -0.03 10 8 -0.01 -0.02 -0.01 -0.19 0.31 -0.24 0.11 -0.02 -0.03 11 8 -0.02 -0.01 0.00 0.14 -0.14 0.11 0.08 -0.07 -0.03 12 6 -0.01 -0.01 0.01 0.17 -0.17 0.13 0.14 -0.14 -0.02 13 1 -0.01 -0.01 0.00 0.25 -0.31 0.31 0.09 -0.15 -0.07 14 1 -0.01 -0.01 0.00 0.00 -0.03 0.17 0.18 -0.22 -0.03 15 1 0.00 -0.01 0.00 0.28 -0.20 -0.07 0.18 -0.10 0.06 16 6 -0.02 0.03 0.01 -0.07 -0.01 0.02 -0.02 0.04 0.04 17 8 -0.01 0.01 0.00 -0.12 0.02 0.01 0.03 0.06 0.09 18 8 -0.01 0.01 0.00 -0.02 -0.05 0.05 -0.16 0.01 -0.01 19 6 0.00 0.01 0.00 0.08 -0.08 0.13 -0.36 0.05 -0.05 20 1 0.00 0.01 0.01 0.16 -0.09 0.21 -0.41 -0.04 -0.08 21 1 0.00 0.01 0.00 0.02 -0.02 0.18 -0.43 0.00 -0.08 22 1 0.00 0.00 0.00 0.13 -0.15 0.04 -0.39 0.22 -0.02 4 5 6 A A A Frequencies -- 45.0369 69.3557 84.1377 Red. masses -- 1.0552 5.8004 1.0777 Frc consts -- 0.0013 0.0164 0.0045 IR Inten -- 0.3074 1.1105 0.3797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.03 0.00 0.01 0.00 0.00 -0.01 2 1 0.00 0.00 0.01 0.04 -0.02 0.02 -0.01 0.00 -0.02 3 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.01 -0.01 0.00 4 1 0.01 0.01 0.00 0.08 0.00 -0.03 -0.02 -0.01 0.00 5 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.06 -0.04 0.00 -0.01 0.01 7 1 -0.01 -0.01 0.00 0.01 -0.04 0.00 0.00 0.01 -0.01 8 1 0.00 0.00 0.00 0.00 0.09 -0.06 0.00 -0.01 0.01 9 6 0.00 0.01 -0.01 0.04 0.00 0.03 -0.01 -0.01 0.00 10 8 -0.01 0.02 -0.01 0.12 -0.14 0.13 -0.02 0.01 -0.01 11 8 0.00 0.00 0.00 0.01 0.07 -0.01 0.00 -0.01 0.01 12 6 0.01 -0.01 0.04 0.12 -0.07 0.14 -0.02 0.01 -0.01 13 1 -0.20 0.28 -0.40 0.18 -0.20 0.29 -0.02 0.03 -0.02 14 1 0.37 -0.46 -0.05 -0.05 -0.07 0.19 0.00 0.02 -0.01 15 1 -0.13 0.12 0.58 0.30 -0.04 0.04 -0.05 0.01 0.00 16 6 -0.01 -0.01 -0.01 -0.11 0.01 -0.05 0.02 0.00 0.01 17 8 -0.02 -0.01 -0.02 -0.39 0.02 -0.19 0.04 0.00 0.02 18 8 0.01 0.00 0.00 0.13 0.01 0.06 0.00 0.00 0.00 19 6 0.02 0.00 -0.01 0.00 0.06 -0.08 0.00 0.01 -0.02 20 1 0.02 0.01 0.00 0.16 -0.01 0.10 0.35 -0.16 0.40 21 1 0.02 0.00 -0.01 -0.32 -0.02 -0.10 -0.57 0.01 0.06 22 1 0.02 -0.01 -0.01 0.09 0.26 -0.34 0.20 0.18 -0.53 7 8 9 A A A Frequencies -- 101.1865 128.7462 164.9379 Red. masses -- 4.0896 4.2430 4.5532 Frc consts -- 0.0247 0.0414 0.0730 IR Inten -- 0.8335 4.1939 1.7664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.09 -0.01 0.03 0.08 -0.04 0.14 0.12 2 1 -0.02 0.05 -0.16 0.00 0.03 0.17 -0.09 0.23 0.25 3 6 -0.14 0.15 0.09 0.01 0.11 0.03 0.02 0.10 0.03 4 1 -0.29 0.27 0.13 0.07 0.17 0.03 0.06 0.18 0.04 5 6 0.12 0.00 -0.12 -0.06 -0.05 0.01 -0.02 0.02 0.02 6 6 -0.01 0.04 0.15 -0.04 0.09 -0.04 0.03 -0.06 -0.05 7 1 0.28 -0.03 -0.15 -0.07 -0.11 0.03 -0.06 -0.07 0.05 8 1 0.08 -0.08 0.23 -0.04 0.05 -0.02 -0.04 -0.12 -0.03 9 6 0.02 0.04 0.10 -0.02 0.08 -0.05 0.10 -0.13 -0.06 10 8 0.11 0.08 0.06 0.07 -0.05 0.05 0.03 -0.13 -0.05 11 8 -0.04 -0.05 0.02 -0.09 0.18 -0.13 0.21 -0.13 0.07 12 6 0.01 -0.07 -0.15 0.12 -0.09 0.10 -0.06 0.18 0.05 13 1 -0.08 -0.12 -0.24 0.13 -0.23 0.20 0.04 0.40 0.06 14 1 0.14 -0.03 -0.19 -0.03 -0.22 0.15 -0.08 0.27 0.06 15 1 -0.01 -0.08 -0.15 0.40 0.02 0.11 -0.34 0.07 0.04 16 6 0.02 0.00 -0.09 -0.05 -0.04 -0.04 -0.06 0.03 -0.07 17 8 -0.07 0.08 -0.05 0.11 -0.07 0.02 -0.07 0.03 -0.07 18 8 0.02 -0.12 -0.04 -0.20 -0.02 -0.11 -0.15 0.01 -0.10 19 6 -0.03 -0.16 0.12 0.10 -0.11 0.06 0.03 -0.07 0.09 20 1 0.01 -0.29 0.18 0.26 -0.09 0.23 0.11 -0.09 0.18 21 1 -0.10 -0.06 0.20 0.05 0.03 0.17 0.02 0.07 0.20 22 1 -0.01 -0.17 0.08 0.20 -0.32 -0.09 0.08 -0.23 0.03 10 11 12 A A A Frequencies -- 180.1240 250.6473 271.7263 Red. masses -- 4.3012 3.6831 6.5198 Frc consts -- 0.0822 0.1363 0.2836 IR Inten -- 5.5868 1.1943 16.8685 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.12 -0.09 -0.01 -0.07 -0.11 -0.11 -0.01 0.01 2 1 0.12 -0.19 -0.19 0.04 -0.16 -0.24 -0.09 0.01 0.15 3 6 0.06 -0.14 -0.06 -0.12 0.06 0.06 -0.07 0.18 -0.12 4 1 0.08 -0.31 -0.09 -0.27 0.21 0.11 0.06 0.20 -0.13 5 6 0.02 0.01 0.01 0.08 -0.03 -0.06 -0.13 -0.07 -0.08 6 6 0.01 0.08 0.02 -0.01 -0.06 0.09 -0.18 0.30 -0.19 7 1 0.09 0.03 -0.02 0.24 0.02 -0.12 -0.04 -0.09 -0.08 8 1 0.05 0.20 -0.04 0.02 -0.20 0.17 -0.10 0.29 -0.16 9 6 0.02 0.04 0.12 0.04 -0.05 -0.06 -0.03 0.12 -0.03 10 8 0.06 0.03 0.12 0.13 0.03 -0.12 0.12 -0.04 0.09 11 8 0.02 -0.07 0.11 0.02 0.00 -0.10 0.13 -0.10 0.14 12 6 0.01 -0.02 -0.15 -0.04 0.05 0.13 0.01 0.07 -0.05 13 1 -0.09 -0.04 -0.26 0.08 0.15 0.24 -0.01 0.14 -0.12 14 1 0.19 0.08 -0.21 -0.22 -0.01 0.19 0.12 0.19 -0.09 15 1 -0.08 -0.06 -0.17 -0.06 0.05 0.16 -0.17 -0.01 -0.09 16 6 -0.12 0.02 0.02 -0.05 -0.04 0.08 -0.07 -0.11 0.04 17 8 -0.07 -0.01 0.02 -0.07 0.04 0.15 0.08 -0.09 0.13 18 8 -0.25 0.11 -0.07 -0.09 -0.01 0.07 0.09 -0.13 0.12 19 6 0.14 0.06 -0.04 0.09 0.05 -0.13 0.02 -0.05 -0.14 20 1 0.25 0.24 0.05 0.11 0.27 -0.16 -0.01 0.08 -0.20 21 1 0.22 0.12 -0.01 0.17 -0.07 -0.23 0.03 -0.22 -0.27 22 1 0.21 -0.20 -0.13 0.11 -0.02 -0.17 0.00 0.08 -0.13 13 14 15 A A A Frequencies -- 291.8055 349.0366 387.8781 Red. masses -- 4.9875 3.8120 4.1762 Frc consts -- 0.2502 0.2736 0.3702 IR Inten -- 21.7514 12.7698 1.0819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 -0.03 -0.05 0.14 0.12 0.21 -0.05 0.00 2 1 -0.06 -0.09 -0.10 -0.21 0.34 0.27 0.37 -0.24 -0.03 3 6 -0.05 -0.15 -0.03 0.06 -0.17 -0.04 0.18 0.15 0.05 4 1 -0.01 -0.41 -0.08 0.17 -0.46 -0.10 0.22 0.38 0.07 5 6 -0.07 0.02 0.05 -0.07 0.03 0.00 0.05 -0.01 0.02 6 6 -0.10 0.10 0.05 0.04 -0.03 0.03 0.00 0.09 -0.10 7 1 -0.05 0.03 0.03 -0.22 -0.07 0.08 -0.05 -0.01 0.05 8 1 -0.09 0.19 -0.01 -0.02 0.14 -0.08 0.00 0.09 -0.11 9 6 0.00 0.03 0.01 0.00 0.00 0.07 -0.08 0.03 -0.01 10 8 0.30 0.14 -0.07 0.10 0.10 -0.01 0.01 -0.02 0.03 11 8 -0.01 -0.07 -0.04 -0.06 0.00 0.00 -0.13 -0.17 -0.03 12 6 -0.12 0.03 0.13 -0.06 -0.02 0.04 -0.24 -0.11 0.08 13 1 0.01 0.17 0.23 -0.03 -0.01 0.06 -0.12 0.03 0.15 14 1 -0.27 0.02 0.18 -0.09 -0.03 0.05 -0.34 -0.12 0.11 15 1 -0.20 0.01 0.15 -0.04 -0.01 0.04 -0.31 -0.12 0.11 16 6 0.01 0.03 -0.02 0.02 0.00 -0.08 0.03 0.03 -0.03 17 8 0.06 -0.13 -0.15 -0.02 0.20 0.08 0.00 0.09 0.01 18 8 0.05 0.07 -0.04 0.00 -0.14 -0.04 0.01 0.00 -0.04 19 6 -0.07 0.02 0.15 0.05 -0.12 -0.16 0.01 0.00 -0.01 20 1 -0.09 -0.18 0.17 0.05 0.02 -0.18 0.00 -0.02 -0.01 21 1 -0.13 0.13 0.25 0.09 -0.19 -0.23 0.01 0.02 0.01 22 1 -0.09 0.05 0.18 0.06 -0.12 -0.17 0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 479.7549 574.4105 606.9024 Red. masses -- 5.2970 4.3529 6.0198 Frc consts -- 0.7183 0.8462 1.3064 IR Inten -- 5.7105 8.2358 5.3207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.23 -0.03 0.04 0.11 -0.05 -0.13 -0.11 0.01 2 1 -0.23 0.52 0.23 0.10 0.00 -0.30 -0.14 -0.07 0.05 3 6 0.06 0.08 -0.17 0.01 -0.01 0.06 -0.04 0.05 -0.11 4 1 0.05 0.15 -0.15 0.00 -0.32 0.00 -0.07 0.48 -0.03 5 6 0.08 0.02 -0.16 0.05 0.20 0.08 0.03 -0.02 0.15 6 6 0.21 -0.11 -0.11 -0.06 0.15 0.11 -0.02 -0.07 -0.15 7 1 0.16 0.07 -0.18 0.02 0.33 0.04 -0.32 0.31 0.15 8 1 0.26 -0.02 -0.12 -0.26 0.32 -0.06 0.08 -0.08 -0.11 9 6 0.04 -0.04 0.12 0.07 0.00 -0.03 -0.08 -0.01 0.01 10 8 0.04 0.10 0.02 -0.10 -0.05 0.01 0.10 0.04 -0.02 11 8 -0.11 -0.02 0.00 0.03 -0.04 -0.09 -0.03 0.04 0.10 12 6 -0.11 -0.07 0.03 -0.01 -0.01 0.00 0.01 0.01 0.00 13 1 -0.08 -0.06 0.05 0.07 0.09 0.05 -0.08 -0.11 -0.06 14 1 -0.13 -0.08 0.04 -0.10 -0.05 0.03 0.11 0.06 -0.04 15 1 -0.08 -0.05 0.04 -0.05 -0.01 0.04 0.05 0.01 -0.04 16 6 -0.04 -0.05 0.12 0.12 0.11 0.13 0.47 -0.04 0.20 17 8 -0.01 -0.23 -0.03 0.01 -0.10 -0.14 -0.14 0.04 -0.05 18 8 -0.07 0.01 0.12 -0.10 -0.13 0.10 -0.09 0.00 -0.08 19 6 -0.01 0.05 0.03 0.01 -0.13 -0.08 0.01 -0.04 -0.03 20 1 0.02 0.14 0.04 0.08 0.17 -0.08 0.03 -0.01 -0.01 21 1 0.00 -0.02 -0.02 0.04 -0.28 -0.21 0.01 -0.01 -0.01 22 1 0.01 0.04 0.00 0.05 -0.13 -0.16 0.02 -0.10 -0.04 19 20 21 A A A Frequencies -- 640.5550 667.1863 732.2690 Red. masses -- 4.0063 5.0256 4.0513 Frc consts -- 0.9685 1.3181 1.2799 IR Inten -- 32.6806 4.6952 11.3439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.04 0.05 0.11 -0.04 0.15 0.15 -0.04 2 1 -0.17 0.12 0.22 -0.15 0.36 0.12 0.15 0.13 -0.04 3 6 -0.02 0.01 -0.06 0.01 -0.10 0.06 0.06 -0.02 0.17 4 1 0.05 -0.22 -0.11 -0.11 -0.30 0.05 0.17 -0.33 0.08 5 6 0.04 -0.14 -0.05 -0.04 -0.04 -0.15 0.01 -0.04 -0.19 6 6 0.01 0.18 0.08 0.08 -0.02 0.14 -0.18 0.03 0.00 7 1 0.29 -0.19 -0.09 -0.37 0.08 -0.08 -0.10 -0.01 -0.16 8 1 -0.15 0.49 -0.15 0.16 -0.27 0.29 -0.47 0.29 -0.23 9 6 0.19 -0.05 0.08 -0.16 0.34 -0.24 -0.06 -0.17 0.01 10 8 -0.14 0.01 0.03 0.01 -0.09 0.09 0.05 -0.02 -0.12 11 8 0.03 -0.05 -0.16 0.07 -0.09 -0.02 -0.05 0.08 0.12 12 6 -0.03 -0.02 0.00 -0.01 -0.01 0.00 0.03 0.03 0.01 13 1 0.13 0.16 0.10 0.06 0.11 0.04 -0.16 -0.21 -0.10 14 1 -0.18 -0.09 0.05 -0.07 -0.04 0.02 0.19 0.10 -0.05 15 1 -0.08 -0.01 0.07 -0.07 -0.02 0.02 0.10 0.03 -0.07 16 6 0.14 -0.13 0.03 0.13 -0.10 0.06 0.09 -0.09 0.05 17 8 -0.08 0.03 0.08 -0.07 -0.03 0.04 -0.05 -0.04 0.04 18 8 0.02 0.07 -0.09 -0.02 0.04 -0.03 -0.01 0.03 -0.03 19 6 0.00 0.06 0.03 0.00 0.05 0.02 0.00 0.05 0.02 20 1 -0.04 -0.14 0.04 -0.01 -0.03 0.03 -0.02 -0.05 0.02 21 1 -0.03 0.17 0.12 -0.02 0.08 0.06 -0.01 0.08 0.05 22 1 -0.03 0.05 0.09 -0.01 0.03 0.05 -0.01 0.04 0.04 22 23 24 A A A Frequencies -- 825.8060 866.8785 890.5644 Red. masses -- 1.5676 1.3515 2.0053 Frc consts -- 0.6299 0.5984 0.9371 IR Inten -- 17.7002 62.9121 17.6258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 0.03 0.04 -0.08 -0.03 0.01 -0.09 0.01 2 1 0.10 -0.21 -0.22 -0.34 0.44 0.34 -0.01 0.00 0.39 3 6 0.02 -0.01 -0.03 0.03 -0.07 0.01 -0.02 0.09 0.00 4 1 -0.03 0.13 0.01 -0.22 0.51 0.15 0.19 -0.45 -0.13 5 6 0.05 0.00 0.05 0.04 -0.03 -0.02 -0.10 -0.06 -0.05 6 6 0.06 -0.07 0.05 -0.03 0.00 0.04 0.06 0.00 0.04 7 1 0.51 -0.13 -0.04 -0.10 0.02 0.00 0.54 -0.21 -0.15 8 1 -0.34 0.52 -0.39 -0.17 0.32 -0.19 0.00 -0.05 0.05 9 6 -0.07 0.07 -0.08 -0.01 0.00 -0.01 -0.02 0.00 -0.04 10 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 11 8 0.00 0.00 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 12 6 -0.01 0.00 0.01 0.01 0.01 0.00 -0.03 -0.01 0.01 13 1 -0.05 -0.06 -0.02 0.01 0.01 0.00 -0.10 -0.11 -0.04 14 1 0.03 0.01 -0.01 0.01 0.00 0.00 0.05 0.02 -0.02 15 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.02 -0.01 -0.02 16 6 -0.02 -0.01 0.00 -0.01 0.03 -0.03 0.08 0.05 -0.02 17 8 0.00 -0.01 0.02 0.02 0.02 -0.04 0.03 0.06 -0.08 18 8 0.01 0.00 -0.02 -0.02 -0.02 0.04 -0.06 -0.03 0.08 19 6 0.00 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.04 0.04 20 1 -0.01 -0.05 0.00 0.03 0.15 0.02 0.06 0.31 0.04 21 1 0.00 0.02 0.02 0.01 -0.05 -0.04 0.01 -0.12 -0.09 22 1 0.00 -0.01 0.01 0.01 0.02 -0.02 0.02 0.04 -0.04 25 26 27 A A A Frequencies -- 923.1347 947.6235 974.8381 Red. masses -- 2.3754 1.7002 2.6878 Frc consts -- 1.1927 0.8995 1.5049 IR Inten -- 13.3865 10.8436 32.2342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.10 0.08 0.03 0.03 0.01 -0.05 0.05 0.03 2 1 0.35 -0.47 -0.32 0.05 0.02 0.09 0.06 -0.11 -0.14 3 6 0.03 -0.10 0.01 0.06 -0.11 0.00 0.05 -0.09 -0.09 4 1 0.01 0.30 0.08 -0.09 0.45 0.13 -0.20 0.31 0.02 5 6 0.01 -0.10 -0.09 -0.16 0.06 -0.03 0.04 -0.03 0.01 6 6 -0.07 -0.02 -0.05 -0.05 0.03 -0.01 0.04 0.18 0.10 7 1 -0.12 -0.24 0.00 0.71 -0.03 -0.22 -0.19 -0.09 0.09 8 1 0.06 -0.06 0.01 0.14 -0.23 0.19 0.28 -0.16 0.32 9 6 -0.01 0.01 0.05 0.00 -0.01 0.02 0.10 -0.02 -0.08 10 8 -0.01 0.04 0.05 0.00 0.01 0.01 -0.01 -0.07 -0.09 11 8 0.01 -0.03 -0.05 0.00 -0.01 -0.01 0.00 0.07 0.08 12 6 0.05 0.02 -0.02 0.02 0.01 0.00 -0.14 -0.06 0.05 13 1 0.16 0.18 0.06 0.04 0.04 0.01 -0.40 -0.43 -0.13 14 1 -0.07 -0.03 0.02 -0.01 0.00 0.00 0.19 0.09 -0.06 15 1 -0.02 0.01 0.04 0.00 0.00 0.01 0.04 -0.04 -0.09 16 6 0.07 -0.01 -0.06 0.03 0.01 0.06 -0.01 -0.02 -0.03 17 8 0.02 0.04 -0.06 -0.02 -0.01 0.01 0.00 0.00 0.00 18 8 -0.06 -0.05 0.08 0.01 0.03 -0.03 -0.01 -0.01 0.01 19 6 -0.01 0.09 0.07 0.01 -0.05 -0.03 0.00 0.03 0.02 20 1 0.07 0.39 0.06 -0.03 -0.16 -0.04 0.01 0.08 0.02 21 1 0.01 -0.12 -0.09 -0.01 0.03 0.02 0.01 -0.01 -0.01 22 1 0.03 0.09 -0.03 -0.01 -0.01 0.02 0.01 0.01 -0.01 28 29 30 A A A Frequencies -- 1062.8320 1067.0127 1084.8949 Red. masses -- 1.2855 1.2646 1.6591 Frc consts -- 0.8556 0.8483 1.1506 IR Inten -- 5.4529 5.6911 21.8118 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.03 2 1 0.01 0.00 0.01 0.01 0.00 0.01 0.40 -0.38 0.63 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 4 1 0.01 0.01 0.00 0.02 0.01 0.00 -0.27 -0.05 -0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 -0.06 -0.07 6 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 0.05 7 1 0.03 0.06 -0.02 0.00 0.01 -0.01 -0.16 0.21 -0.07 8 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.05 0.08 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.02 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 11 8 -0.01 0.00 0.00 0.05 -0.03 0.02 -0.04 -0.03 0.00 12 6 0.01 0.00 0.00 -0.08 0.08 -0.07 0.05 0.04 0.00 13 1 0.01 0.02 0.00 -0.06 -0.30 0.14 0.04 0.04 0.01 14 1 0.00 0.01 0.00 -0.24 -0.48 0.04 0.00 0.00 0.01 15 1 -0.02 -0.01 0.00 0.64 0.38 0.16 0.01 0.02 0.01 16 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.08 0.05 17 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 18 8 0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.06 0.04 19 6 -0.12 0.06 -0.04 0.00 0.00 0.00 0.00 -0.08 -0.06 20 1 0.22 0.24 0.23 0.01 0.00 0.01 -0.02 -0.22 -0.03 21 1 0.25 0.36 0.18 0.01 0.02 0.01 0.00 0.12 0.09 22 1 0.09 -0.74 -0.16 0.00 -0.03 -0.01 -0.03 -0.07 0.03 31 32 33 A A A Frequencies -- 1095.8856 1109.3989 1113.9139 Red. masses -- 5.9412 1.9311 1.7412 Frc consts -- 4.2040 1.4003 1.2729 IR Inten -- 4.7928 64.8278 73.1065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 -0.04 -0.03 0.01 0.04 0.03 -0.01 2 1 0.16 -0.21 0.20 -0.21 0.11 -0.33 0.05 0.02 0.02 3 6 -0.06 -0.05 0.13 0.00 -0.01 0.01 0.01 0.01 -0.01 4 1 -0.05 -0.03 0.13 0.77 0.22 -0.08 -0.57 -0.18 0.06 5 6 -0.01 -0.06 -0.12 0.01 -0.05 -0.06 0.00 0.01 0.04 6 6 -0.07 -0.14 -0.14 0.00 0.00 0.05 0.00 0.01 -0.04 7 1 -0.04 0.24 -0.18 -0.07 -0.02 -0.04 0.02 -0.26 0.10 8 1 -0.38 0.02 -0.26 0.02 0.00 0.05 0.03 0.01 -0.03 9 6 0.17 0.11 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 10 8 -0.01 0.07 0.09 0.00 0.00 0.00 0.00 0.00 -0.01 11 8 0.24 0.19 -0.02 -0.03 -0.05 -0.02 0.00 0.01 0.02 12 6 -0.27 -0.25 0.00 0.03 0.05 0.04 0.00 -0.01 -0.02 13 1 -0.17 -0.11 -0.04 -0.13 -0.14 -0.06 0.08 0.07 0.04 14 1 0.05 0.06 -0.08 0.15 0.09 -0.01 -0.09 -0.05 0.01 15 1 -0.14 -0.16 -0.06 0.06 0.02 -0.06 -0.02 0.00 0.04 16 6 0.00 0.07 0.05 0.01 0.01 -0.01 0.02 -0.06 -0.04 17 8 0.01 0.02 -0.03 0.01 0.01 -0.01 -0.01 -0.01 0.03 18 8 0.00 0.09 0.06 0.01 0.15 0.06 0.04 0.13 -0.01 19 6 -0.02 -0.11 -0.07 -0.04 -0.16 -0.04 -0.07 -0.14 0.05 20 1 0.02 -0.13 0.01 0.05 0.11 0.02 0.09 0.51 0.05 21 1 0.03 0.11 0.09 0.03 -0.06 0.00 0.05 -0.36 -0.18 22 1 -0.02 -0.15 0.00 -0.01 -0.11 -0.06 0.05 -0.06 -0.18 34 35 36 A A A Frequencies -- 1121.9814 1131.5576 1184.0952 Red. masses -- 1.7800 1.4243 2.7665 Frc consts -- 1.3202 1.0745 2.2853 IR Inten -- 80.2209 15.3952 300.4988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.04 0.01 -0.01 -0.02 -0.02 0.01 2 1 -0.12 0.08 -0.18 -0.10 0.13 -0.23 -0.03 -0.01 -0.04 3 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.02 -0.02 0.01 4 1 0.22 0.09 -0.03 -0.38 -0.13 0.04 -0.09 -0.04 0.02 5 6 0.01 -0.02 -0.01 -0.02 -0.01 0.02 0.00 -0.01 -0.02 6 6 0.02 0.05 0.05 0.01 0.00 -0.04 -0.01 -0.02 -0.05 7 1 -0.04 -0.13 0.04 -0.02 -0.57 0.19 0.02 0.13 -0.06 8 1 0.13 0.05 0.07 0.01 0.00 -0.04 -0.64 -0.40 0.01 9 6 -0.06 -0.04 0.00 0.01 0.00 0.00 0.26 0.09 -0.11 10 8 0.01 -0.03 -0.05 0.00 0.01 0.01 -0.01 0.01 0.01 11 8 0.02 0.09 0.09 -0.01 -0.02 -0.02 -0.16 -0.03 0.12 12 6 0.00 -0.10 -0.12 0.01 0.03 0.02 0.07 0.04 -0.05 13 1 0.42 0.43 0.19 -0.08 -0.08 -0.04 0.08 -0.05 0.09 14 1 -0.46 -0.23 0.06 0.09 0.04 -0.01 -0.33 -0.13 0.10 15 1 -0.18 -0.03 0.20 0.04 0.01 -0.04 -0.20 0.02 0.22 16 6 0.01 0.01 0.00 0.04 -0.01 -0.02 0.00 -0.01 -0.01 17 8 0.01 0.01 -0.01 0.01 0.02 -0.03 0.01 0.01 -0.01 18 8 -0.01 0.02 0.04 -0.04 0.02 0.10 -0.01 0.00 0.02 19 6 0.01 -0.02 -0.04 0.02 -0.01 -0.09 0.00 0.00 -0.01 20 1 -0.01 -0.14 0.00 -0.01 -0.35 0.01 0.01 -0.03 0.01 21 1 0.00 0.13 0.09 -0.01 0.35 0.22 -0.02 0.02 0.01 22 1 -0.03 -0.03 0.05 -0.07 -0.06 0.15 -0.02 0.00 0.04 37 38 39 A A A Frequencies -- 1219.3781 1237.6611 1238.2662 Red. masses -- 1.6279 1.0971 1.0568 Frc consts -- 1.4261 0.9902 0.9547 IR Inten -- 82.2384 48.6849 29.6545 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.24 -0.13 0.52 0.01 0.00 0.01 0.01 0.00 0.01 3 6 -0.04 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.40 0.18 -0.10 0.03 0.02 -0.01 0.01 0.00 0.00 5 6 0.04 0.12 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.05 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.44 0.21 -0.04 -0.19 0.06 0.00 -0.02 0.01 8 1 -0.28 -0.19 0.07 -0.03 -0.01 0.00 0.04 0.03 0.00 9 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 0.04 -0.04 13 1 0.01 0.02 0.00 -0.02 0.01 -0.03 0.29 -0.31 0.57 14 1 0.00 0.01 0.00 -0.04 0.02 0.01 0.51 -0.22 -0.16 15 1 0.01 0.00 0.00 0.01 0.00 0.01 -0.36 -0.07 0.11 16 6 0.03 -0.08 -0.06 0.00 0.04 0.04 0.00 0.00 0.00 17 8 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 -0.01 0.05 -0.01 0.05 0.00 0.00 0.00 20 1 0.06 0.04 0.05 -0.44 0.21 -0.52 -0.02 0.01 -0.03 21 1 -0.03 0.04 0.03 -0.41 0.15 0.20 -0.02 0.01 0.01 22 1 -0.04 0.01 0.09 0.20 -0.26 -0.32 0.01 -0.01 -0.02 40 41 42 A A A Frequencies -- 1241.2237 1245.4599 1252.2501 Red. masses -- 1.2314 1.0764 1.5039 Frc consts -- 1.1177 0.9837 1.3895 IR Inten -- 24.3116 28.3674 69.4691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 2 1 -0.01 0.01 -0.02 0.03 -0.02 0.04 -0.02 0.01 -0.01 3 6 0.02 0.01 0.00 -0.03 -0.01 0.02 0.04 0.01 -0.01 4 1 -0.05 -0.04 0.01 0.04 0.02 0.01 -0.06 -0.05 0.00 5 6 0.00 0.01 0.03 -0.01 0.01 -0.01 0.00 0.01 0.05 6 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 7 1 0.08 0.38 -0.12 -0.02 -0.08 0.03 0.11 0.47 -0.14 8 1 0.04 0.00 0.01 0.23 0.16 -0.04 -0.14 -0.14 0.04 9 6 -0.02 -0.01 0.01 0.01 0.00 0.00 -0.04 -0.01 0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.02 12 6 0.00 0.00 0.00 0.03 -0.02 -0.05 0.00 -0.01 -0.01 13 1 0.00 0.00 0.00 -0.10 -0.35 0.03 0.00 -0.06 0.02 14 1 0.01 0.02 -0.01 -0.19 0.52 0.02 0.01 0.17 -0.02 15 1 0.01 0.01 0.01 -0.12 0.17 0.64 0.01 0.06 0.17 16 6 0.01 -0.07 -0.08 0.00 0.01 0.01 0.02 -0.11 -0.12 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 18 8 -0.01 0.01 0.04 0.00 0.00 -0.01 -0.03 0.01 0.07 19 6 0.05 0.00 -0.05 0.00 0.00 0.00 -0.02 -0.03 0.03 20 1 0.09 0.30 -0.02 0.03 0.00 0.03 -0.20 -0.06 -0.18 21 1 -0.61 0.03 0.10 -0.02 -0.04 -0.03 0.31 0.33 0.23 22 1 -0.18 -0.25 0.49 -0.02 -0.02 0.05 0.15 0.26 -0.42 43 44 45 A A A Frequencies -- 1261.0675 1334.0462 1335.1055 Red. masses -- 1.5333 1.1994 1.2028 Frc consts -- 1.4367 1.2576 1.2632 IR Inten -- 222.3847 64.2819 65.3324 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 0.10 -0.08 0.14 0.01 -0.01 0.02 0.00 0.01 0.00 3 6 -0.08 -0.02 0.07 0.00 0.00 0.01 0.01 0.01 -0.01 4 1 0.10 0.02 0.05 0.00 0.00 0.01 0.00 -0.01 -0.01 5 6 -0.02 0.06 0.01 0.00 0.01 0.01 0.00 0.00 0.01 6 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 7 1 0.01 0.08 -0.02 0.01 0.06 -0.02 0.02 0.06 -0.02 8 1 0.69 0.48 -0.11 0.05 0.03 -0.01 -0.03 -0.03 0.01 9 6 0.10 0.04 -0.04 0.03 0.01 -0.01 -0.04 -0.02 0.01 10 8 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 11 8 -0.05 0.00 0.04 -0.04 -0.02 0.01 0.05 0.02 -0.02 12 6 0.01 0.02 0.01 -0.04 -0.03 0.00 0.05 0.04 0.00 13 1 -0.03 0.05 -0.06 0.18 0.29 0.11 -0.23 -0.36 -0.13 14 1 -0.09 -0.25 0.05 0.26 0.24 -0.10 -0.32 -0.30 0.12 15 1 -0.06 -0.09 -0.21 0.32 0.13 0.06 -0.40 -0.16 -0.08 16 6 0.02 -0.06 -0.05 0.01 -0.04 -0.03 0.01 -0.03 -0.03 17 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 18 8 -0.01 0.00 0.03 -0.01 0.04 0.04 -0.01 0.03 0.03 19 6 0.00 0.00 0.01 0.00 0.06 0.02 0.00 0.05 0.02 20 1 -0.05 0.00 -0.05 -0.15 -0.42 -0.03 -0.12 -0.33 -0.02 21 1 0.07 0.12 0.09 -0.04 -0.35 -0.28 -0.03 -0.28 -0.22 22 1 0.03 0.08 -0.10 0.11 -0.41 -0.09 0.08 -0.33 -0.07 46 47 48 A A A Frequencies -- 1418.9731 1474.7463 1517.5415 Red. masses -- 6.7111 7.3091 6.4799 Frc consts -- 7.9615 9.3659 8.7923 IR Inten -- 14.1498 41.2815 39.3208 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.19 0.31 0.03 0.19 -0.25 0.41 0.12 0.18 2 1 0.06 -0.23 -0.13 0.17 0.05 0.25 0.26 0.22 -0.28 3 6 -0.25 -0.09 0.04 -0.26 -0.18 0.22 -0.33 -0.01 -0.32 4 1 -0.08 0.23 0.08 0.26 0.22 0.16 0.06 0.23 -0.35 5 6 -0.01 0.32 -0.25 -0.04 -0.26 0.22 -0.05 -0.16 0.10 6 6 0.30 0.14 -0.07 0.32 0.22 -0.21 -0.11 -0.09 0.11 7 1 -0.23 -0.05 -0.07 0.10 0.13 0.04 0.10 0.30 -0.04 8 1 -0.49 -0.03 -0.19 -0.33 -0.17 -0.16 -0.13 0.10 -0.01 9 6 -0.09 -0.04 0.04 -0.06 -0.04 0.02 0.04 0.02 -0.03 10 8 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.01 0.01 11 8 0.00 -0.01 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.01 12 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 13 1 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 14 1 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.05 -0.08 -0.04 -0.02 0.04 0.01 0.00 0.00 0.02 17 8 -0.02 -0.03 0.02 0.02 0.03 -0.02 0.01 0.03 -0.02 18 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1793.5378 1808.5696 2667.6238 Red. masses -- 12.6832 11.6896 1.0917 Frc consts -- 24.0382 22.5279 4.5772 IR Inten -- 548.1611 297.6209 58.2217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 2 1 0.01 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.01 0.02 0.01 -0.03 0.00 0.00 0.00 5 6 0.01 0.08 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.01 -0.04 -0.06 -0.04 0.00 0.00 0.00 7 1 -0.07 -0.06 0.01 0.02 0.00 0.01 0.00 0.00 -0.01 8 1 -0.05 -0.06 0.01 -0.27 -0.13 0.05 0.00 0.00 0.00 9 6 -0.01 0.10 0.15 0.05 0.48 0.59 0.00 0.00 0.00 10 8 0.00 -0.07 -0.09 0.00 -0.30 -0.39 0.00 0.00 0.00 11 8 0.01 0.00 -0.01 0.01 -0.02 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 13 1 -0.01 -0.02 0.00 -0.07 -0.08 -0.03 0.01 0.00 0.00 14 1 -0.02 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 -0.01 15 1 -0.01 0.01 0.01 -0.05 -0.01 0.02 0.00 0.00 0.00 16 6 -0.27 -0.56 0.50 0.06 0.14 -0.09 0.00 0.00 0.00 17 8 0.19 0.34 -0.35 -0.04 -0.07 0.07 0.00 0.00 0.00 18 8 0.02 0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 -0.01 -0.02 0.01 0.00 0.01 0.00 -0.06 0.03 -0.06 20 1 0.03 0.12 0.02 0.00 -0.03 0.00 0.00 0.01 -0.06 21 1 -0.04 0.06 0.04 0.01 -0.01 -0.01 0.05 -0.42 0.53 22 1 -0.03 0.04 0.04 -0.01 -0.03 -0.02 0.66 0.11 0.28 52 53 54 A A A Frequencies -- 2672.4351 2685.7330 2688.3160 Red. masses -- 1.0910 1.0909 1.0917 Frc consts -- 4.5909 4.6364 4.6483 IR Inten -- 59.9240 71.4889 57.1354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.04 -0.07 0.00 0.00 0.00 -0.05 0.05 0.05 13 1 -0.04 0.03 -0.02 -0.04 0.02 0.03 0.57 -0.23 -0.43 14 1 0.21 0.06 0.71 0.01 0.00 0.04 -0.15 0.01 -0.38 15 1 0.21 -0.60 0.18 -0.01 0.02 -0.01 0.15 -0.44 0.19 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.06 0.02 -0.05 0.01 0.00 0.00 20 1 0.01 0.00 -0.01 -0.51 0.14 0.48 -0.04 0.01 0.04 21 1 0.00 0.00 0.00 0.09 -0.32 0.40 0.01 -0.02 0.02 22 1 0.01 0.00 0.01 -0.39 -0.05 -0.22 -0.03 0.00 -0.02 55 56 57 A A A Frequencies -- 2707.1769 2716.2324 2752.6809 Red. masses -- 1.0706 1.0697 1.0231 Frc consts -- 4.6228 4.6500 4.5674 IR Inten -- 112.2990 181.7489 24.6224 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 -0.05 -0.05 0.01 -0.02 -0.02 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 0.02 -0.11 0.00 0.00 -0.01 0.00 0.00 0.03 5 6 0.01 0.01 0.03 -0.02 -0.02 -0.06 0.00 0.00 0.00 6 6 0.02 -0.03 -0.06 0.01 -0.01 -0.03 0.00 0.00 0.00 7 1 -0.11 -0.12 -0.40 0.22 0.25 0.83 0.00 0.00 0.01 8 1 -0.21 0.42 0.76 -0.10 0.20 0.37 0.00 0.01 0.01 9 6 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.01 -0.02 14 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.03 15 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.03 -0.01 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.02 20 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.49 -0.11 -0.46 21 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.30 0.41 22 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.47 -0.06 -0.20 58 59 60 A A A Frequencies -- 2755.7024 2763.0262 2772.9554 Red. masses -- 1.0224 1.0764 1.0843 Frc consts -- 4.5744 4.8416 4.9123 IR Inten -- 36.7123 108.6623 163.5254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.06 -0.05 0.01 2 1 0.02 0.01 0.00 0.36 0.30 -0.06 0.66 0.56 -0.10 3 6 0.00 0.00 0.00 -0.01 0.01 -0.07 0.01 -0.01 0.04 4 1 -0.01 0.01 -0.03 0.15 -0.14 0.85 -0.08 0.08 -0.45 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 0.06 8 1 0.00 0.00 -0.01 -0.03 0.05 0.09 0.01 -0.01 -0.01 9 6 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 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.48 -0.21 -0.37 0.01 0.00 -0.01 -0.02 0.01 0.01 14 1 0.14 0.02 0.50 0.00 0.00 0.01 -0.01 0.00 -0.02 15 1 -0.19 0.50 -0.17 0.00 0.01 0.00 0.01 -0.02 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 0.02 -0.01 0.00 0.01 0.02 0.00 -0.02 21 1 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 22 1 0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1405.826252457.133372953.70945 X 0.99974 0.01677 -0.01561 Y -0.01620 0.99922 0.03593 Z 0.01620 -0.03567 0.99923 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06161 0.03525 0.02932 Rotational constants (GHZ): 1.28376 0.73449 0.61101 1 imaginary frequencies ignored. Zero-point vibrational energy 406984.2 (Joules/Mol) 97.27156 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.83 50.64 64.80 99.79 121.06 (Kelvin) 145.58 185.24 237.31 259.16 360.63 390.95 419.84 502.19 558.07 690.26 826.45 873.20 921.61 959.93 1053.57 1188.15 1247.24 1281.32 1328.18 1363.42 1402.57 1529.18 1535.19 1560.92 1576.73 1596.18 1602.67 1614.28 1628.06 1703.65 1754.41 1780.72 1781.59 1785.84 1791.94 1801.71 1814.39 1919.39 1920.92 2041.58 2121.83 2183.40 2580.50 2602.13 3838.11 3845.03 3864.17 3867.88 3895.02 3908.05 3960.49 3964.84 3975.37 3989.66 Zero-point correction= 0.155012 (Hartree/Particle) Thermal correction to Energy= 0.168311 Thermal correction to Enthalpy= 0.169255 Thermal correction to Gibbs Free Energy= 0.112457 Sum of electronic and zero-point Energies= 0.004427 Sum of electronic and thermal Energies= 0.017726 Sum of electronic and thermal Enthalpies= 0.018670 Sum of electronic and thermal Free Energies= -0.038127 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.617 44.999 119.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.701 Vibrational 103.839 39.037 47.538 Vibration 1 0.593 1.985 6.497 Vibration 2 0.594 1.982 5.512 Vibration 3 0.595 1.979 5.024 Vibration 4 0.598 1.969 4.172 Vibration 5 0.601 1.960 3.792 Vibration 6 0.604 1.948 3.431 Vibration 7 0.611 1.925 2.965 Vibration 8 0.623 1.886 2.492 Vibration 9 0.629 1.867 2.327 Vibration 10 0.663 1.762 1.726 Vibration 11 0.675 1.725 1.585 Vibration 12 0.687 1.689 1.463 Vibration 13 0.726 1.577 1.171 Vibration 14 0.756 1.496 1.008 Vibration 15 0.836 1.295 0.711 Vibration 16 0.931 1.087 0.496 Vibration 17 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.187642D-51 -51.726671 -119.105061 Total V=0 0.374797D+20 19.573796 45.070330 Vib (Bot) 0.188264D-65 -65.725232 -151.337939 Vib (Bot) 1 0.966667D+01 0.985277 2.268684 Vib (Bot) 2 0.588015D+01 0.769388 1.771582 Vib (Bot) 3 0.459218D+01 0.662019 1.524354 Vib (Bot) 4 0.297396D+01 0.473335 1.089894 Vib (Bot) 5 0.244609D+01 0.388472 0.894491 Vib (Bot) 6 0.202775D+01 0.307014 0.706925 Vib (Bot) 7 0.158396D+01 0.199745 0.459930 Vib (Bot) 8 0.122382D+01 0.087718 0.201977 Vib (Bot) 9 0.111502D+01 0.047283 0.108874 Vib (Bot) 10 0.778432D+00 -0.108779 -0.250474 Vib (Bot) 11 0.710609D+00 -0.148370 -0.341634 Vib (Bot) 12 0.654698D+00 -0.183959 -0.423581 Vib (Bot) 13 0.528927D+00 -0.276604 -0.636905 Vib (Bot) 14 0.463556D+00 -0.333898 -0.768828 Vib (Bot) 15 0.348682D+00 -0.457571 -1.053596 Vib (Bot) 16 0.266768D+00 -0.573866 -1.321376 Vib (Bot) 17 0.244288D+00 -0.612099 -1.409409 Vib (V=0) 0.376041D+06 5.575235 12.837453 Vib (V=0) 1 0.101796D+02 1.007730 2.320385 Vib (V=0) 2 0.640137D+01 0.806273 1.856512 Vib (V=0) 3 0.511932D+01 0.709212 1.633021 Vib (V=0) 4 0.351570D+01 0.546011 1.257238 Vib (V=0) 5 0.299667D+01 0.476639 1.097501 Vib (V=0) 6 0.258848D+01 0.413045 0.951071 Vib (V=0) 7 0.216101D+01 0.334656 0.770574 Vib (V=0) 8 0.182202D+01 0.260553 0.599946 Vib (V=0) 9 0.172200D+01 0.236032 0.543484 Vib (V=0) 10 0.142518D+01 0.153869 0.354297 Vib (V=0) 11 0.136889D+01 0.136368 0.313998 Vib (V=0) 12 0.132379D+01 0.121819 0.280499 Vib (V=0) 13 0.122785D+01 0.089145 0.205264 Vib (V=0) 14 0.118182D+01 0.072553 0.167059 Vib (V=0) 15 0.110957D+01 0.045156 0.103975 Vib (V=0) 16 0.106671D+01 0.028048 0.064583 Vib (V=0) 17 0.105649D+01 0.023864 0.054948 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.114343D+07 6.058210 13.949545 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003123 0.000005443 0.000002784 2 1 0.000001700 -0.000002923 -0.000001453 3 6 -0.000004417 0.000000192 -0.000003803 4 1 -0.000001032 0.000000792 0.000000869 5 6 0.000003385 -0.000008246 -0.000002876 6 6 -0.000004187 0.000007201 0.000003159 7 1 -0.000003964 0.000002328 0.000000077 8 1 -0.000004092 0.000001032 -0.000000083 9 6 0.000001710 0.000000294 -0.000001196 10 8 0.000000670 -0.000001106 0.000000914 11 8 0.000001617 -0.000002265 0.000000223 12 6 -0.000001982 0.000002351 0.000000866 13 1 -0.000001043 -0.000000577 -0.000000436 14 1 0.000000108 0.000000268 -0.000000177 15 1 0.000000376 0.000000007 -0.000000091 16 6 0.000010574 -0.000003718 0.000002504 17 8 -0.000002235 0.000000045 -0.000000788 18 8 -0.000003207 -0.000000315 -0.000000592 19 6 0.000002443 -0.000000282 0.000000110 20 1 0.000000152 -0.000000466 -0.000000197 21 1 -0.000000343 0.000000094 0.000000111 22 1 0.000000641 -0.000000151 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010574 RMS 0.000002711 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013288 RMS 0.000003927 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.32489 0.00030 0.00078 0.00118 0.00507 Eigenvalues --- 0.01068 0.01135 0.01549 0.01803 0.02757 Eigenvalues --- 0.03262 0.04729 0.05093 0.05737 0.06007 Eigenvalues --- 0.06018 0.06050 0.06089 0.06619 0.08900 Eigenvalues --- 0.09060 0.10007 0.10327 0.11373 0.11416 Eigenvalues --- 0.12495 0.13484 0.13709 0.14031 0.14316 Eigenvalues --- 0.14352 0.14909 0.14966 0.16571 0.17422 Eigenvalues --- 0.18214 0.20567 0.21515 0.21916 0.25873 Eigenvalues --- 0.25895 0.26230 0.26257 0.26649 0.26927 Eigenvalues --- 0.27132 0.27650 0.27696 0.28845 0.36141 Eigenvalues --- 0.36361 0.39438 0.40017 0.48210 0.50527 Eigenvalues --- 0.51358 0.58238 0.74761 0.90927 0.91245 Eigenvectors required to have negative eigenvalues: A5 A3 D8 R2 R3 1 0.42261 0.41670 -0.27301 0.27069 -0.24917 R5 A4 D9 A1 D6 1 -0.24897 -0.22140 -0.21223 -0.21120 -0.20315 Angle between quadratic step and forces= 73.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075048 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R2 2.62307 0.00001 0.00000 0.00001 0.00001 2.62309 R3 2.69076 0.00001 0.00000 -0.00001 -0.00001 2.69075 R4 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 R5 2.68888 0.00000 0.00000 -0.00002 -0.00002 2.68886 R6 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R7 2.80272 0.00000 0.00000 -0.00001 -0.00001 2.80271 R8 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R9 2.80593 0.00000 0.00000 0.00000 0.00000 2.80594 R10 2.28474 0.00000 0.00000 -0.00001 -0.00001 2.28473 R11 2.60338 0.00000 0.00000 0.00001 0.00001 2.60338 R12 2.74569 0.00000 0.00000 0.00000 0.00000 2.74569 R13 2.06912 0.00000 0.00000 0.00000 0.00000 2.06911 R14 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R15 2.06898 0.00000 0.00000 0.00000 0.00000 2.06899 R16 2.28842 0.00000 0.00000 0.00000 0.00000 2.28842 R17 2.59954 0.00000 0.00000 -0.00001 -0.00001 2.59953 R18 2.74981 0.00000 0.00000 0.00000 0.00000 2.74981 R19 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 R20 2.06970 0.00000 0.00000 0.00000 0.00000 2.06971 R21 2.07257 0.00000 0.00000 -0.00001 -0.00001 2.07256 A1 2.26548 -0.00001 0.00000 0.00000 0.00000 2.26548 A2 2.19975 -0.00001 0.00000 -0.00001 -0.00001 2.19974 A3 1.81192 0.00001 0.00000 0.00002 0.00002 1.81194 A4 2.26868 -0.00001 0.00000 -0.00001 -0.00001 2.26867 A5 1.80007 0.00001 0.00000 0.00003 0.00003 1.80009 A6 2.20884 -0.00001 0.00000 -0.00001 -0.00001 2.20882 A7 2.09422 0.00000 0.00000 -0.00004 -0.00004 2.09419 A8 2.17562 0.00000 0.00000 0.00004 0.00004 2.17567 A9 1.96117 0.00000 0.00000 0.00000 0.00000 1.96117 A10 2.13338 0.00000 0.00000 0.00004 0.00004 2.13342 A11 2.09502 0.00000 0.00000 -0.00003 -0.00003 2.09500 A12 1.99303 0.00000 0.00000 0.00000 0.00000 1.99302 A13 2.26717 0.00000 0.00000 0.00000 0.00000 2.26717 A14 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A15 2.13031 0.00000 0.00000 0.00000 0.00000 2.13031 A16 2.04126 0.00000 0.00000 0.00001 0.00001 2.04126 A17 1.79365 0.00000 0.00000 0.00002 0.00002 1.79367 A18 1.92889 0.00000 0.00000 0.00000 0.00000 1.92889 A19 1.89001 0.00000 0.00000 -0.00001 -0.00001 1.89000 A20 1.95645 0.00000 0.00000 -0.00001 -0.00001 1.95644 A21 1.95272 0.00000 0.00000 0.00001 0.00001 1.95272 A22 1.93626 0.00000 0.00000 -0.00001 -0.00001 1.93625 A23 2.22298 0.00000 0.00000 0.00002 0.00002 2.22299 A24 1.92304 0.00000 0.00000 -0.00002 -0.00002 1.92302 A25 2.13567 0.00000 0.00000 0.00001 0.00001 2.13567 A26 2.03447 0.00000 0.00000 0.00001 0.00001 2.03448 A27 1.79416 0.00000 0.00000 0.00001 0.00001 1.79417 A28 1.93511 0.00000 0.00000 0.00000 0.00000 1.93511 A29 1.87601 0.00000 0.00000 0.00001 0.00001 1.87601 A30 1.95643 0.00000 0.00000 0.00000 0.00000 1.95643 A31 1.95331 0.00000 0.00000 0.00001 0.00001 1.95332 A32 1.94203 0.00000 0.00000 -0.00002 -0.00002 1.94200 D1 0.58979 0.00000 0.00000 -0.00005 -0.00005 0.58974 D2 -2.66155 0.00001 0.00000 -0.00002 -0.00002 -2.66157 D3 -2.66611 0.00000 0.00000 0.00000 0.00000 -2.66611 D4 0.36574 0.00001 0.00000 0.00003 0.00003 0.36577 D5 0.65230 0.00001 0.00000 0.00017 0.00017 0.65247 D6 -2.12129 0.00001 0.00000 0.00017 0.00017 -2.12112 D7 -2.38072 0.00001 0.00000 0.00012 0.00012 -2.38060 D8 1.12888 0.00001 0.00000 0.00013 0.00013 1.12900 D9 1.04942 0.00000 0.00000 -0.00004 -0.00004 1.04938 D10 -2.48407 0.00000 0.00000 -0.00002 -0.00002 -2.48409 D11 -2.19683 0.00001 0.00000 -0.00002 -0.00002 -2.19685 D12 0.55286 0.00000 0.00000 0.00001 0.00001 0.55287 D13 -2.82259 0.00000 0.00000 0.00026 0.00026 -2.82233 D14 0.37735 0.00000 0.00000 0.00028 0.00028 0.37763 D15 0.66267 0.00000 0.00000 0.00027 0.00027 0.66293 D16 -2.42058 0.00000 0.00000 0.00029 0.00029 -2.42029 D17 0.38485 0.00000 0.00000 0.00046 0.00046 0.38531 D18 -2.76090 0.00000 0.00000 0.00049 0.00049 -2.76041 D19 -3.11879 0.00000 0.00000 0.00049 0.00049 -3.11829 D20 0.01865 0.00000 0.00000 0.00053 0.00053 0.01917 D21 -3.07758 0.00000 0.00000 -0.00021 -0.00021 -3.07779 D22 0.06025 0.00000 0.00000 -0.00018 -0.00018 0.06007 D23 -2.86427 0.00000 0.00000 0.00016 0.00016 -2.86411 D24 -0.77375 0.00000 0.00000 0.00016 0.00016 -0.77359 D25 1.35044 0.00000 0.00000 0.00014 0.00014 1.35059 D26 -3.02587 0.00000 0.00000 -0.00041 -0.00041 -3.02628 D27 0.17062 0.00000 0.00000 -0.00039 -0.00039 0.17022 D28 -2.78496 0.00000 0.00000 0.00022 0.00022 -2.78474 D29 -0.69121 0.00000 0.00000 0.00023 0.00023 -0.69098 D30 1.43488 0.00000 0.00000 0.00020 0.00020 1.43508 Item Value Threshold Converged? 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