Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3520. 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 19-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed t s_freeze_derivative3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq am1 geom=connectivity integral=gr id=ultrafine ---------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=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=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.37101 1.37824 0.3487 C -2.42612 0.76699 -0.50264 C -2.43307 -0.75479 -0.50435 C -1.38765 -1.37748 0.35007 C -0.81882 -0.71856 1.39477 C -0.81073 0.71339 1.39467 H -3.42878 -1.11563 -0.1191 H -3.41669 1.13608 -0.11193 H -2.34399 1.14811 -1.55565 H -1.23228 2.46563 0.23159 H -1.25942 -2.46595 0.23183 H -0.2307 -1.24792 2.16033 H -0.21622 1.23635 2.1597 H -2.34962 -1.1345 -1.5578 C 1.48645 -1.13942 -0.24672 C 0.32553 -0.6856 -1.06947 C 0.32605 0.68693 -1.06683 C 1.4888 1.13612 -0.24323 O 2.16929 -0.00283 0.2325 H -0.21238 -1.37567 -1.72054 H -0.20659 1.37874 -1.72075 O 1.95616 2.21883 0.06621 O 1.95206 -2.22353 0.06035 Add virtual bond connecting atoms H20 and H14 Dist= 4.08D+00. Add virtual bond connecting atoms H21 and H9 Dist= 4.07D+00. The following ModRedundant input section has been read: B 1 17 D B 4 16 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4872 estimate D2E/DX2 ! ! R2 R(1,6) 1.3601 estimate D2E/DX2 ! ! R3 R(1,10) 1.1024 estimate D2E/DX2 ! ! R4 R(1,17) 2.3155 calc D2E/DXDY, step= 0.0026 ! ! R5 R(2,3) 1.5218 estimate D2E/DX2 ! ! R6 R(2,8) 1.127 estimate D2E/DX2 ! ! R7 R(2,9) 1.1229 estimate D2E/DX2 ! ! R8 R(3,4) 1.4868 estimate D2E/DX2 ! ! R9 R(3,7) 1.127 estimate D2E/DX2 ! ! R10 R(3,14) 1.1229 estimate D2E/DX2 ! ! R11 R(4,5) 1.3598 estimate D2E/DX2 ! ! R12 R(4,11) 1.1024 estimate D2E/DX2 ! ! R13 R(4,16) 2.33 calc D2E/DXDY, step= 0.0026 ! ! R14 R(5,6) 1.432 estimate D2E/DX2 ! ! R15 R(5,12) 1.101 estimate D2E/DX2 ! ! R16 R(6,13) 1.101 estimate D2E/DX2 ! ! R17 R(9,21) 2.1561 estimate D2E/DX2 ! ! R18 R(14,20) 2.157 estimate D2E/DX2 ! ! R19 R(15,16) 1.4935 estimate D2E/DX2 ! ! R20 R(15,19) 1.4099 estimate D2E/DX2 ! ! R21 R(15,23) 1.2192 estimate D2E/DX2 ! ! R22 R(16,17) 1.3725 estimate D2E/DX2 ! ! R23 R(16,20) 1.0906 estimate D2E/DX2 ! ! R24 R(17,18) 1.494 estimate D2E/DX2 ! ! R25 R(17,21) 1.0908 estimate D2E/DX2 ! ! R26 R(18,19) 1.4095 estimate D2E/DX2 ! ! R27 R(18,22) 1.2192 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.1116 estimate D2E/DX2 ! ! A2 A(2,1,10) 115.7138 estimate D2E/DX2 ! ! A3 A(6,1,10) 120.7965 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.513 estimate D2E/DX2 ! ! A5 A(1,2,8) 106.8899 estimate D2E/DX2 ! ! A6 A(1,2,9) 110.209 estimate D2E/DX2 ! ! A7 A(3,2,8) 108.8971 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.7968 estimate D2E/DX2 ! ! A9 A(8,2,9) 106.1553 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.5152 estimate D2E/DX2 ! ! A11 A(2,3,7) 108.8945 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.8078 estimate D2E/DX2 ! ! A13 A(4,3,7) 106.8991 estimate D2E/DX2 ! ! A14 A(4,3,14) 110.1973 estimate D2E/DX2 ! ! A15 A(7,3,14) 106.1464 estimate D2E/DX2 ! ! A16 A(3,4,5) 122.1865 estimate D2E/DX2 ! ! A17 A(3,4,11) 115.7012 estimate D2E/DX2 ! ! A18 A(5,4,11) 120.8101 estimate D2E/DX2 ! ! A19 A(4,5,6) 119.1341 estimate D2E/DX2 ! ! A20 A(4,5,12) 121.6461 estimate D2E/DX2 ! ! A21 A(6,5,12) 118.5435 estimate D2E/DX2 ! ! A22 A(1,6,5) 119.113 estimate D2E/DX2 ! ! A23 A(1,6,13) 121.6411 estimate D2E/DX2 ! ! A24 A(5,6,13) 118.5536 estimate D2E/DX2 ! ! A25 A(2,9,21) 100.4058 estimate D2E/DX2 ! ! A26 A(3,14,20) 100.4995 estimate D2E/DX2 ! ! A27 A(16,15,19) 108.5879 estimate D2E/DX2 ! ! A28 A(16,15,23) 134.8942 estimate D2E/DX2 ! ! A29 A(19,15,23) 116.5049 estimate D2E/DX2 ! ! A30 A(15,16,17) 107.6078 estimate D2E/DX2 ! ! A31 A(15,16,20) 121.3313 estimate D2E/DX2 ! ! A32 A(17,16,20) 129.351 estimate D2E/DX2 ! ! A33 A(16,17,18) 107.5786 estimate D2E/DX2 ! ! A34 A(16,17,21) 129.2618 estimate D2E/DX2 ! ! A35 A(18,17,21) 121.3195 estimate D2E/DX2 ! ! A36 A(17,18,19) 108.5941 estimate D2E/DX2 ! ! A37 A(17,18,22) 134.85 estimate D2E/DX2 ! ! A38 A(19,18,22) 116.5433 estimate D2E/DX2 ! ! A39 A(15,19,18) 107.6305 estimate D2E/DX2 ! ! A40 A(14,20,16) 111.896 estimate D2E/DX2 ! ! A41 A(9,21,17) 111.7345 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -23.5275 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 97.1666 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -147.8959 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 169.7868 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -69.5191 estimate D2E/DX2 ! ! D6 D(10,1,2,9) 45.4184 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 24.4575 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -165.2171 estimate D2E/DX2 ! ! D9 D(10,1,6,5) -169.5205 estimate D2E/DX2 ! ! D10 D(10,1,6,13) 0.8049 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 0.2558 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 119.8448 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -124.326 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -119.3219 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 0.2672 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 116.0964 estimate D2E/DX2 ! ! D17 D(9,2,3,4) 124.8427 estimate D2E/DX2 ! ! D18 D(9,2,3,7) -115.5683 estimate D2E/DX2 ! ! D19 D(9,2,3,14) 0.261 estimate D2E/DX2 ! ! D20 D(1,2,9,21) 33.9298 estimate D2E/DX2 ! ! D21 D(3,2,9,21) -93.1115 estimate D2E/DX2 ! ! D22 D(8,2,9,21) 149.331 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 23.0864 estimate D2E/DX2 ! ! D24 D(2,3,4,11) -169.8603 estimate D2E/DX2 ! ! D25 D(7,3,4,5) -97.6123 estimate D2E/DX2 ! ! D26 D(7,3,4,11) 69.441 estimate D2E/DX2 ! ! D27 D(14,3,4,5) 147.4617 estimate D2E/DX2 ! ! D28 D(14,3,4,11) -45.485 estimate D2E/DX2 ! ! D29 D(2,3,14,20) 92.8267 estimate D2E/DX2 ! ! D30 D(4,3,14,20) -34.2169 estimate D2E/DX2 ! ! D31 D(7,3,14,20) -149.6182 estimate D2E/DX2 ! ! D32 D(3,4,5,6) -24.2151 estimate D2E/DX2 ! ! D33 D(3,4,5,12) 165.3484 estimate D2E/DX2 ! ! D34 D(11,4,5,6) 169.3796 estimate D2E/DX2 ! ! D35 D(11,4,5,12) -1.0569 estimate D2E/DX2 ! ! D36 D(4,5,6,1) -0.0722 estimate D2E/DX2 ! ! D37 D(4,5,6,13) -170.6979 estimate D2E/DX2 ! ! D38 D(12,5,6,1) 170.6625 estimate D2E/DX2 ! ! D39 D(12,5,6,13) 0.0368 estimate D2E/DX2 ! ! D40 D(2,9,21,17) 27.7436 estimate D2E/DX2 ! ! D41 D(3,14,20,16) -28.0292 estimate D2E/DX2 ! ! D42 D(19,15,16,17) -0.2464 estimate D2E/DX2 ! ! D43 D(19,15,16,20) 166.1646 estimate D2E/DX2 ! ! D44 D(23,15,16,17) -178.8401 estimate D2E/DX2 ! ! D45 D(23,15,16,20) -12.429 estimate D2E/DX2 ! ! D46 D(16,15,19,18) 0.3304 estimate D2E/DX2 ! ! D47 D(23,15,19,18) 179.2171 estimate D2E/DX2 ! ! D48 D(15,16,17,18) 0.0637 estimate D2E/DX2 ! ! D49 D(15,16,17,21) 164.4715 estimate D2E/DX2 ! ! D50 D(20,16,17,18) -164.8938 estimate D2E/DX2 ! ! D51 D(20,16,17,21) -0.4861 estimate D2E/DX2 ! ! D52 D(15,16,20,14) 135.8521 estimate D2E/DX2 ! ! D53 D(17,16,20,14) -60.9824 estimate D2E/DX2 ! ! D54 D(16,17,18,19) 0.1389 estimate D2E/DX2 ! ! D55 D(16,17,18,22) 178.7497 estimate D2E/DX2 ! ! D56 D(21,17,18,19) -165.7613 estimate D2E/DX2 ! ! D57 D(21,17,18,22) 12.8496 estimate D2E/DX2 ! ! D58 D(16,17,21,9) 61.6481 estimate D2E/DX2 ! ! D59 D(18,17,21,9) -135.8062 estimate D2E/DX2 ! ! D60 D(17,18,19,15) -0.2917 estimate D2E/DX2 ! ! D61 D(22,18,19,15) -179.1909 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371010 1.378243 0.348698 2 6 0 -2.426118 0.766994 -0.502636 3 6 0 -2.433068 -0.754791 -0.504354 4 6 0 -1.387653 -1.377476 0.350072 5 6 0 -0.818819 -0.718559 1.394774 6 6 0 -0.810727 0.713388 1.394667 7 1 0 -3.428784 -1.115627 -0.119104 8 1 0 -3.416689 1.136079 -0.111932 9 1 0 -2.343991 1.148111 -1.555648 10 1 0 -1.232281 2.465628 0.231591 11 1 0 -1.259416 -2.465951 0.231833 12 1 0 -0.230695 -1.247917 2.160332 13 1 0 -0.216219 1.236351 2.159696 14 1 0 -2.349622 -1.134497 -1.557802 15 6 0 1.486445 -1.139417 -0.246715 16 6 0 0.325531 -0.685603 -1.069472 17 6 0 0.326052 0.686932 -1.066832 18 6 0 1.488797 1.136121 -0.243225 19 8 0 2.169290 -0.002831 0.232502 20 1 0 -0.212381 -1.375672 -1.720542 21 1 0 -0.206591 1.378743 -1.720749 22 8 0 1.956158 2.218834 0.066209 23 8 0 1.952062 -2.223533 0.060347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487161 0.000000 3 C 2.530909 1.521802 0.000000 4 C 2.755770 2.530666 1.486833 0.000000 5 C 2.407440 2.896626 2.492749 1.359833 0.000000 6 C 1.360147 2.492413 2.897209 2.407433 1.431970 7 H 3.266904 2.167187 1.126974 2.110665 3.043256 8 H 2.110835 1.126989 2.167232 3.263188 3.529699 9 H 2.150857 1.122867 2.175819 3.305290 3.809934 10 H 1.102436 2.202202 3.514912 3.848068 3.415112 11 H 3.847589 3.514623 2.201704 1.102362 2.144746 12 H 3.388075 3.996392 3.492015 2.152296 1.100994 13 H 2.152531 3.491699 3.997027 3.388080 2.184011 14 H 3.302467 2.175981 1.122895 2.150443 3.351726 15 C 3.854631 4.359822 3.946758 2.945041 2.861092 16 C 3.024718 3.162738 2.816738 2.329977 2.717192 17 C 2.315525 2.810546 3.163493 3.034169 3.057064 18 C 2.930442 3.940826 4.361738 3.865765 3.383485 19 O 3.801919 4.717079 4.721239 3.815143 3.285109 20 H 3.634312 3.312845 2.606925 2.380905 3.241104 21 H 2.374549 2.604676 3.314933 3.644167 3.805257 22 O 3.443318 4.651426 5.332288 4.918851 4.253688 23 O 4.909047 5.331853 4.658911 3.457376 3.423949 6 7 8 9 10 6 C 0.000000 7 H 3.534264 0.000000 8 H 3.039662 2.251750 0.000000 9 H 3.353243 2.892221 1.798650 0.000000 10 H 2.144947 4.215804 2.580184 2.483138 0.000000 11 H 3.414923 2.579281 4.212674 4.175265 4.931654 12 H 2.183895 3.929517 4.582268 4.900559 4.302747 13 H 1.100999 4.587516 3.925985 4.282404 2.502218 14 H 3.807880 1.798555 2.895632 2.282616 4.172682 15 C 3.376984 4.916943 5.407104 4.649552 4.540550 16 C 3.052907 3.896537 4.270787 3.274938 3.748306 17 C 2.711447 4.271557 3.888660 2.753317 2.697789 18 C 2.854681 5.410026 4.907243 4.051279 3.065502 19 O 3.277819 5.718424 5.711297 4.989174 4.202853 20 H 3.798252 3.602426 4.377683 3.307632 4.427935 21 H 3.242452 4.378319 3.598876 2.156137 2.458656 22 O 3.418599 6.336448 5.483756 4.718914 3.202249 23 O 4.247225 5.496650 6.335626 5.695217 5.670767 11 12 13 14 15 11 H 0.000000 12 H 2.502195 0.000000 13 H 4.302552 2.484310 0.000000 14 H 2.482763 4.281032 4.898175 0.000000 15 C 3.086819 2.958753 3.786047 4.053934 0.000000 16 C 2.715712 3.325240 3.796699 2.756160 1.493519 17 C 3.760440 3.803708 3.317590 3.273818 2.314013 18 C 4.555577 3.797022 2.948076 4.649439 2.275542 19 O 4.221728 3.320647 3.307613 4.990633 1.409877 20 H 2.469162 3.883019 4.677491 2.156954 2.261414 21 H 4.438771 4.686439 3.883069 3.306888 3.373467 22 O 5.684590 4.602830 3.172882 5.694030 3.405349 23 O 3.225177 3.182168 4.591242 4.723229 1.219177 16 17 18 19 20 16 C 0.000000 17 C 1.372538 0.000000 18 C 2.313990 1.494013 0.000000 19 O 2.358127 2.358298 1.409467 0.000000 20 H 1.090613 2.229704 3.374252 3.372155 0.000000 21 H 2.229089 1.090834 2.261920 3.371757 2.754421 22 O 3.519158 2.507539 1.219198 2.238051 4.562402 23 O 2.507453 3.519268 3.405003 2.237933 2.928352 21 22 23 21 H 0.000000 22 O 2.928559 0.000000 23 O 4.561631 4.442373 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371010 -1.378243 0.348698 2 6 0 2.426118 -0.766994 -0.502636 3 6 0 2.433068 0.754791 -0.504354 4 6 0 1.387653 1.377476 0.350072 5 6 0 0.818819 0.718559 1.394774 6 6 0 0.810727 -0.713388 1.394667 7 1 0 3.428784 1.115627 -0.119104 8 1 0 3.416689 -1.136079 -0.111932 9 1 0 2.343991 -1.148111 -1.555648 10 1 0 1.232281 -2.465628 0.231591 11 1 0 1.259416 2.465951 0.231833 12 1 0 0.230695 1.247917 2.160332 13 1 0 0.216219 -1.236351 2.159696 14 1 0 2.349622 1.134497 -1.557802 15 6 0 -1.486445 1.139417 -0.246715 16 6 0 -0.325531 0.685603 -1.069472 17 6 0 -0.326052 -0.686932 -1.066832 18 6 0 -1.488797 -1.136121 -0.243225 19 8 0 -2.169290 0.002831 0.232502 20 1 0 0.212381 1.375672 -1.720542 21 1 0 0.206591 -1.378743 -1.720749 22 8 0 -1.956158 -2.218834 0.066209 23 8 0 -1.952062 2.223533 0.060347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569257 0.8436384 0.6400175 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.3966611942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.605232918341E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55666 -1.45516 -1.44774 -1.37440 -1.24551 Alpha occ. eigenvalues -- -1.18684 -1.18664 -0.97315 -0.89885 -0.86062 Alpha occ. eigenvalues -- -0.83583 -0.82049 -0.68420 -0.66120 -0.64542 Alpha occ. eigenvalues -- -0.64372 -0.63145 -0.59968 -0.59461 -0.57237 Alpha occ. eigenvalues -- -0.55630 -0.55135 -0.54794 -0.53189 -0.51758 Alpha occ. eigenvalues -- -0.47425 -0.47226 -0.45637 -0.45571 -0.44210 Alpha occ. eigenvalues -- -0.43541 -0.42822 -0.38237 -0.34317 Alpha virt. eigenvalues -- -0.03999 -0.01421 0.03662 0.05043 0.06224 Alpha virt. eigenvalues -- 0.06472 0.08326 0.09895 0.11729 0.11847 Alpha virt. eigenvalues -- 0.12041 0.13278 0.13683 0.13994 0.14056 Alpha virt. eigenvalues -- 0.14163 0.14842 0.14921 0.15535 0.15595 Alpha virt. eigenvalues -- 0.16553 0.16772 0.18450 0.18840 0.19218 Alpha virt. eigenvalues -- 0.19834 0.22319 0.22624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130110 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.135997 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136143 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129171 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148550 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.900290 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900373 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.914757 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863352 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863491 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850044 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849976 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.914661 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678465 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.181409 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.178051 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678810 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.257400 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.816337 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.816397 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.253582 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.253465 Mulliken charges: 1 1 C -0.130110 2 C -0.135997 3 C -0.136143 4 C -0.129171 5 C -0.149170 6 C -0.148550 7 H 0.099710 8 H 0.099627 9 H 0.085243 10 H 0.136648 11 H 0.136509 12 H 0.149956 13 H 0.150024 14 H 0.085339 15 C 0.321535 16 C -0.181409 17 C -0.178051 18 C 0.321190 19 O -0.257400 20 H 0.183663 21 H 0.183603 22 O -0.253582 23 O -0.253465 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006538 2 C 0.048873 3 C 0.048907 4 C 0.007338 5 C 0.000786 6 C 0.001474 15 C 0.321535 16 C 0.002254 17 C 0.005552 18 C 0.321190 19 O -0.257400 22 O -0.253582 23 O -0.253465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1927 Y= -0.0133 Z= -2.3015 Tot= 5.6799 N-N= 4.673966611942D+02 E-N=-8.368730029480D+02 KE=-4.710247478494D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014742799 0.005933628 0.012265077 2 6 0.000052501 -0.000010206 -0.000001258 3 6 0.000032325 0.000053210 -0.000018203 4 6 -0.013824472 -0.005567015 0.011542923 5 6 0.000011497 -0.000032456 -0.000032018 6 6 0.000038243 0.000025770 -0.000018495 7 1 -0.000033935 -0.000004567 0.000000475 8 1 -0.000011770 0.000004931 0.000001337 9 1 -0.000005484 0.000016225 -0.000009295 10 1 -0.000013155 0.000012503 -0.000005838 11 1 -0.000001505 -0.000019365 -0.000008584 12 1 0.000012789 0.000009311 -0.000002089 13 1 -0.000010193 -0.000010925 0.000017192 14 1 0.000011705 -0.000013629 -0.000014647 15 6 0.000020462 0.000000916 0.000094811 16 6 0.013767297 0.005505154 -0.011447004 17 6 0.014637008 -0.005940523 -0.012309514 18 6 0.000024451 0.000035744 0.000053890 19 8 0.000012522 -0.000018669 -0.000031630 20 1 0.000011150 -0.000009446 -0.000030654 21 1 0.000012999 0.000035627 -0.000003218 22 8 0.000002745 0.000011418 -0.000016308 23 8 -0.000004381 -0.000017636 -0.000026951 ------------------------------------------------------------------- Cartesian Forces: Max 0.014742799 RMS 0.004678516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018695152 RMS 0.002345207 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00082825 RMS(Int)= 0.00018889 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00018889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371950 1.378625 0.349577 2 6 0 -2.426338 0.767069 -0.502344 3 6 0 -2.432972 -0.754722 -0.504464 4 6 0 -1.387531 -1.377106 0.350215 5 6 0 -0.819350 -0.718092 1.395293 6 6 0 -0.811866 0.713861 1.395632 7 1 0 -3.428759 -1.115856 -0.119677 8 1 0 -3.417076 1.135961 -0.111882 9 1 0 -2.343870 1.148114 -1.555450 10 1 0 -1.233603 2.466078 0.232647 11 1 0 -1.258813 -2.465516 0.231901 12 1 0 -0.231307 -1.247381 2.160961 13 1 0 -0.217896 1.236894 2.161031 14 1 0 -2.349190 -1.134384 -1.557902 15 6 0 1.487015 -1.139893 -0.247368 16 6 0 0.325963 -0.685940 -1.069839 17 6 0 0.326636 0.686582 -1.067300 18 6 0 1.489643 1.135652 -0.243987 19 8 0 2.170119 -0.003368 0.231624 20 1 0 -0.212119 -1.375822 -1.720763 21 1 0 -0.206240 1.378533 -1.721109 22 8 0 1.957193 2.218320 0.065320 23 8 0 1.952583 -2.224059 0.059595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487113 0.000000 3 C 2.531072 1.521807 0.000000 4 C 2.755775 2.530507 1.486871 0.000000 5 C 2.407303 2.896402 2.492829 1.359896 0.000000 6 C 1.360087 2.492321 2.897428 2.407577 1.431972 7 H 3.266971 2.167185 1.126974 2.110843 3.043413 8 H 2.110539 1.126989 2.167317 3.263141 3.529486 9 H 2.151021 1.122954 2.175613 3.304978 3.809694 10 H 1.102436 2.202148 3.515020 3.848061 3.415009 11 H 3.847605 3.514518 2.201749 1.102362 2.144784 12 H 3.387932 3.996169 3.492067 2.152320 1.100994 13 H 2.152508 3.491636 3.997244 3.388229 2.184049 14 H 3.302831 2.176162 1.122895 2.150492 3.351876 15 C 3.856547 4.360717 3.947246 2.945571 2.862790 16 C 3.026562 3.163613 2.817109 2.330307 2.718391 17 C 2.317684 2.811498 3.163792 3.034226 3.057900 18 C 2.932587 3.941764 4.362140 3.865897 3.384531 19 O 3.803954 4.718019 4.721737 3.815507 3.286621 20 H 3.635725 3.313502 2.607170 2.381291 3.242089 21 H 2.376261 2.605400 3.315016 3.644088 3.805745 22 O 3.445153 4.652280 5.332652 4.918885 4.254471 23 O 4.910797 5.332688 4.659421 3.458056 3.425731 6 7 8 9 10 6 C 0.000000 7 H 3.534424 0.000000 8 H 3.039390 2.251861 0.000000 9 H 3.353281 2.892056 1.798834 0.000000 10 H 2.144915 4.215814 2.579819 2.483347 0.000000 11 H 3.415035 2.579507 4.212710 4.174960 4.931658 12 H 2.183860 3.929670 4.582059 4.900309 4.302647 13 H 1.100999 4.587668 3.925694 4.282508 2.502243 14 H 3.808246 1.798417 2.895828 2.282506 4.173000 15 C 3.379453 4.917490 5.408140 4.649918 4.542599 16 C 3.054938 3.896867 4.271692 3.275299 3.750191 17 C 2.713478 4.271974 3.889749 2.753708 2.700151 18 C 2.857131 5.410676 4.908497 4.051655 3.068107 19 O 3.280482 5.719132 5.712514 4.989553 4.205174 20 H 3.799788 3.602476 4.378277 3.307861 4.429383 21 H 3.243862 4.378491 3.599711 2.156386 2.460770 22 O 3.420645 6.337146 5.485040 4.719256 3.204772 23 O 4.249534 5.497189 6.336590 5.695562 5.672663 11 12 13 14 15 11 H 0.000000 12 H 2.502177 0.000000 13 H 4.302661 2.484311 0.000000 14 H 2.482787 4.281138 4.898555 0.000000 15 C 3.086510 2.960444 3.788961 4.053887 0.000000 16 C 2.715314 3.326234 3.798894 2.756039 1.493511 17 C 3.759959 3.804363 3.319861 3.273630 2.314039 18 C 4.555094 3.797932 2.951280 4.649309 2.275549 19 O 4.221344 3.322161 3.311114 4.990567 1.409877 20 H 2.468987 3.883896 4.679172 2.156824 2.261330 21 H 4.438340 4.686845 3.884740 3.306603 3.373647 22 O 5.684079 4.603512 3.175880 5.693892 3.405354 23 O 3.225066 3.184181 4.594040 4.723234 1.219177 16 17 18 19 20 16 C 0.000000 17 C 1.372524 0.000000 18 C 2.313953 1.494018 0.000000 19 O 2.358097 2.358317 1.409475 0.000000 20 H 1.090492 2.229526 3.374073 3.372018 0.000000 21 H 2.229224 1.090972 2.262056 3.371928 2.754361 22 O 3.519122 2.507541 1.219198 2.238055 4.562222 23 O 2.507453 3.519292 3.405015 2.237941 2.928330 21 22 23 21 H 0.000000 22 O 2.928653 0.000000 23 O 4.561807 4.442384 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373031 -1.378093 0.348672 2 6 0 2.426663 -0.765740 -0.503612 3 6 0 2.432482 0.756056 -0.505317 4 6 0 1.387139 1.377645 0.350060 5 6 0 0.819836 0.718040 1.395242 6 6 0 0.813118 -0.713916 1.395191 7 1 0 3.428269 1.117616 -0.120931 8 1 0 3.417795 -1.134208 -0.113750 9 1 0 2.343869 -1.146539 -1.556780 10 1 0 1.235207 -2.465588 0.231512 11 1 0 1.257778 2.466018 0.232110 12 1 0 0.231895 1.246804 2.161351 13 1 0 0.219814 -1.237478 2.160745 14 1 0 2.347967 1.135962 -1.558608 15 6 0 -1.487581 1.139059 -0.246142 16 6 0 -0.326700 0.685953 -1.069322 17 6 0 -0.326638 -0.686570 -1.067160 18 6 0 -1.488990 -1.136488 -0.243386 19 8 0 -2.169835 0.002037 0.232881 20 1 0 0.210685 1.376302 -1.720327 21 1 0 0.206279 -1.378056 -1.721427 22 8 0 -1.955805 -2.219491 0.065859 23 8 0 -1.953574 2.222890 0.061353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566710 0.8431255 0.6397861 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.3469248411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000151 -0.000183 -0.000220 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.606161917186E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9987 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 -0.014647814 0.005908687 0.012203010 2 6 0.000048875 -0.000005656 -0.000104292 3 6 0.000079616 0.000054973 0.000037155 4 6 -0.013823123 -0.005526052 0.011648874 5 6 -0.000027210 -0.000172773 -0.000138327 6 6 0.000078060 0.000075079 -0.000117725 7 1 -0.000022816 -0.000007311 0.000017368 8 1 -0.000027080 -0.000007245 -0.000020640 9 1 -0.000006751 0.000032788 0.000052976 10 1 -0.000001346 0.000000136 -0.000021016 11 1 -0.000002354 -0.000013947 -0.000006727 12 1 0.000014216 0.000006336 -0.000006301 13 1 -0.000013566 -0.000017408 0.000015734 14 1 0.000023019 0.000007608 -0.000015379 15 6 0.000038498 0.000003916 0.000130900 16 6 0.013775695 0.005673375 -0.011417200 17 6 0.014557999 -0.005931672 -0.012294275 18 6 -0.000012449 0.000055757 0.000069997 19 8 0.000009534 -0.000026393 -0.000034696 20 1 -0.000050790 -0.000074663 -0.000058680 21 1 0.000024383 -0.000028346 0.000113847 22 8 0.000000047 -0.000003830 -0.000022121 23 8 -0.000014643 -0.000003359 -0.000032484 ------------------------------------------------------------------- Cartesian Forces: Max 0.014647814 RMS 0.004672522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018465445 RMS 0.002328789 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00082832 RMS(Int)= 0.00018901 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00018901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370889 1.377869 0.348843 2 6 0 -2.426022 0.766923 -0.502745 3 6 0 -2.433288 -0.754867 -0.504063 4 6 0 -1.388596 -1.377854 0.350946 5 6 0 -0.819962 -0.719027 1.395736 6 6 0 -0.811261 0.712920 1.395185 7 1 0 -3.429168 -1.115508 -0.119055 8 1 0 -3.416663 1.136307 -0.112501 9 1 0 -2.343561 1.147993 -1.555749 10 1 0 -1.231678 2.465184 0.231662 11 1 0 -1.260742 -2.466393 0.232882 12 1 0 -0.232377 -1.248450 2.161663 13 1 0 -0.216834 1.235812 2.160326 14 1 0 -2.349502 -1.134500 -1.557604 15 6 0 1.487295 -1.138949 -0.247476 16 6 0 0.326119 -0.685253 -1.069938 17 6 0 0.326487 0.687268 -1.067197 18 6 0 1.489369 1.136597 -0.243875 19 8 0 2.170122 -0.002294 0.231626 20 1 0 -0.212028 -1.375461 -1.720902 21 1 0 -0.206330 1.378891 -1.720970 22 8 0 1.956680 2.219360 0.065460 23 8 0 1.953102 -2.223019 0.059458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487199 0.000000 3 C 2.530750 1.521807 0.000000 4 C 2.755780 2.530832 1.486786 0.000000 5 C 2.407587 2.896844 2.492657 1.359773 0.000000 6 C 1.360211 2.492491 2.896983 2.407299 1.431974 7 H 3.266859 2.167272 1.126974 2.110369 3.042982 8 H 2.111014 1.126989 2.167230 3.263257 3.529858 9 H 2.150907 1.122867 2.175999 3.305654 3.810299 10 H 1.102436 2.202249 3.514809 3.848089 3.415227 11 H 3.847587 3.514734 2.201653 1.102362 2.144715 12 H 3.388226 3.996608 3.491952 2.152274 1.100994 13 H 2.152555 3.491750 3.996803 3.387939 2.183977 14 H 3.302153 2.175774 1.122983 2.150610 3.351764 15 C 3.854761 4.360225 3.947698 2.947191 2.863549 16 C 3.024772 3.163037 2.817692 2.332135 2.719226 17 C 2.315854 2.810917 3.164368 3.036011 3.059092 18 C 2.930973 3.941315 4.362634 3.867682 3.385952 19 O 3.802282 4.717578 4.722180 3.817182 3.287774 20 H 3.634230 3.312927 2.607649 2.382619 3.242518 21 H 2.374936 2.604921 3.315589 3.645577 3.806791 22 O 3.443999 4.651936 5.333123 4.920602 4.255995 23 O 4.909079 5.332219 4.659769 3.459222 3.426005 6 7 8 9 10 6 C 0.000000 7 H 3.534050 0.000000 8 H 3.039818 2.251859 0.000000 9 H 3.353393 2.892416 1.798513 0.000000 10 H 2.144986 4.215841 2.580411 2.483166 0.000000 11 H 3.414823 2.578918 4.212687 4.175582 4.931663 12 H 2.183934 3.929226 4.582419 4.900937 4.302857 13 H 1.100999 4.587305 3.926137 4.282510 2.502200 14 H 3.807638 1.798740 2.895466 2.282502 4.172377 15 C 3.378034 4.918195 5.407755 4.649423 4.540062 16 C 3.053744 3.897624 4.271204 3.274751 3.747819 17 C 2.712647 4.272460 3.888991 2.753199 2.697387 18 C 2.856382 5.411059 4.907791 4.051234 3.065188 19 O 3.279336 5.719639 5.712005 4.989109 4.202463 20 H 3.798739 3.603260 4.377856 3.307345 4.427499 21 H 3.243436 4.378909 3.598925 2.156008 2.458484 22 O 3.420384 6.337409 5.484295 4.718921 3.202137 23 O 4.248012 5.497933 6.336325 5.695080 5.670249 11 12 13 14 15 11 H 0.000000 12 H 2.502222 0.000000 13 H 4.302453 2.484311 0.000000 14 H 2.482977 4.281138 4.897923 0.000000 15 C 3.089426 2.961961 3.786958 4.054314 0.000000 16 C 2.718074 3.327514 3.797354 2.756553 1.493524 17 C 3.762323 3.805899 3.318584 3.274179 2.313976 18 C 4.557625 3.799931 2.949772 4.649806 2.275550 19 O 4.224052 3.324146 3.309131 4.991015 1.409885 20 H 2.471276 3.884695 4.677895 2.157203 2.261552 21 H 4.440218 4.688116 3.883946 3.307115 3.373287 22 O 5.686485 4.605621 3.174900 5.694376 3.405362 23 O 3.227708 3.185180 4.591926 4.723575 1.219177 16 17 18 19 20 16 C 0.000000 17 C 1.372524 0.000000 18 C 2.314017 1.494005 0.000000 19 O 2.358146 2.358268 1.409468 0.000000 20 H 1.090753 2.229838 3.374433 3.372327 0.000000 21 H 2.228910 1.090714 2.261838 3.371621 2.754358 22 O 3.519182 2.507538 1.219198 2.238061 4.562578 23 O 2.507455 3.519233 3.405009 2.237937 2.928451 21 22 23 21 H 0.000000 22 O 2.928537 0.000000 23 O 4.561450 4.442385 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370498 -1.378399 0.348690 2 6 0 2.425528 -0.768249 -0.503596 3 6 0 2.433605 0.753536 -0.505330 4 6 0 1.389677 1.377314 0.350036 5 6 0 0.821218 0.719074 1.395291 6 6 0 0.811752 -0.712868 1.395134 7 1 0 3.429871 1.113750 -0.120922 8 1 0 3.416168 -1.138056 -0.113750 9 1 0 2.342332 -1.149561 -1.556454 10 1 0 1.230647 -2.465672 0.231875 11 1 0 1.262345 2.465889 0.231740 12 1 0 0.234302 1.249019 2.161370 13 1 0 0.217432 -1.235235 2.160716 14 1 0 2.349490 1.132929 -1.558932 15 6 0 -1.486642 1.139782 -0.246872 16 6 0 -0.326123 0.685244 -1.069796 17 6 0 -0.327223 -0.687276 -1.066681 18 6 0 -1.489930 -1.135761 -0.242652 19 8 0 -2.169835 0.003623 0.232883 20 1 0 0.212063 1.374987 -1.721219 21 1 0 0.204895 -1.379362 -1.720535 22 8 0 -1.957663 -2.218190 0.067213 23 8 0 -1.951715 2.224185 0.060002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566736 0.8431232 0.6397851 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.3469548623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000300 -0.000001 0.000439 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.606118254313E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9987 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 -0.014741745 0.005890766 0.012371311 2 6 0.000100507 -0.000012504 0.000054174 3 6 0.000028209 0.000048600 -0.000120911 4 6 -0.013732930 -0.005542844 0.011481854 5 6 0.000049863 -0.000079379 -0.000127774 6 6 0.000001800 0.000165116 -0.000126521 7 1 -0.000048999 0.000007775 -0.000021628 8 1 -0.000000495 0.000007658 0.000018196 9 1 0.000005680 -0.000005006 -0.000009906 10 1 -0.000014176 0.000007074 -0.000003889 11 1 0.000008943 -0.000008131 -0.000022445 12 1 0.000009449 0.000015792 -0.000003361 13 1 -0.000008721 -0.000008033 0.000012912 14 1 0.000010137 -0.000030442 0.000047891 15 6 -0.000014299 -0.000018415 0.000110446 16 6 0.013689274 0.005495337 -0.011434864 17 6 0.014645159 -0.006104738 -0.012280075 18 6 0.000041025 0.000032330 0.000089182 19 8 0.000009390 -0.000011398 -0.000034639 20 1 0.000024764 0.000055040 0.000085079 21 1 -0.000048252 0.000100687 -0.000030699 22 8 -0.000007448 -0.000002802 -0.000021696 23 8 -0.000007137 -0.000002485 -0.000032636 ------------------------------------------------------------------- Cartesian Forces: Max 0.014741745 RMS 0.004673821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018673085 RMS 0.002330039 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.00544 0.00429 0.00973 0.00988 0.01077 Eigenvalues --- 0.01232 0.01356 0.01392 0.01565 0.01590 Eigenvalues --- 0.01721 0.01851 0.02107 0.02287 0.02375 Eigenvalues --- 0.02397 0.03210 0.03494 0.04690 0.05217 Eigenvalues --- 0.05779 0.05944 0.07173 0.07681 0.08443 Eigenvalues --- 0.09051 0.10198 0.14793 0.15065 0.15369 Eigenvalues --- 0.15555 0.15788 0.15861 0.17183 0.20902 Eigenvalues --- 0.21291 0.22312 0.24554 0.24994 0.24995 Eigenvalues --- 0.28020 0.29857 0.30803 0.30866 0.30867 Eigenvalues --- 0.31435 0.31516 0.32815 0.33377 0.33411 Eigenvalues --- 0.33429 0.33433 0.33573 0.33574 0.33788 Eigenvalues --- 0.39406 0.40984 0.42947 0.47453 0.49341 Eigenvalues --- 0.52435 0.95742 0.95753 Eigenvectors required to have negative eigenvalues: R4 R13 D3 D2 D49 1 0.41134 0.35946 0.21211 0.21035 0.20990 D50 D27 D25 D7 D32 1 -0.20971 -0.20306 -0.20233 -0.20070 0.19699 RFO step: Lambda0=1.253352790D-02 Lambda=-6.96417849D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14055364 RMS(Int)= 0.00951011 Iteration 2 RMS(Cart)= 0.01445413 RMS(Int)= 0.00305171 Iteration 3 RMS(Cart)= 0.00020834 RMS(Int)= 0.00305003 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00305003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81033 -0.00013 0.00000 0.00697 0.00670 2.81703 R2 2.57031 0.00000 0.00000 0.01155 0.01181 2.58212 R3 2.08330 0.00001 0.00000 0.00169 0.00169 2.08499 R4 4.37571 0.01870 0.00000 -0.17295 -0.17263 4.20308 R5 2.87579 0.00007 0.00000 -0.00214 -0.00466 2.87113 R6 2.12970 0.00001 0.00000 0.00011 0.00011 2.12981 R7 2.12191 0.00070 0.00000 0.00356 0.00272 2.12463 R8 2.80971 0.00000 0.00000 0.00644 0.00623 2.81594 R9 2.12967 0.00003 0.00000 0.00035 0.00035 2.13002 R10 2.12196 0.00066 0.00000 0.00404 0.00323 2.12519 R11 2.56971 0.00002 0.00000 0.01188 0.01220 2.58191 R12 2.08316 0.00002 0.00000 0.00154 0.00154 2.08470 R13 4.40302 0.01782 0.00000 -0.11120 -0.11090 4.29212 R14 2.70603 0.00005 0.00000 -0.01321 -0.01258 2.69345 R15 2.08058 0.00000 0.00000 0.00063 0.00063 2.08120 R16 2.08059 0.00000 0.00000 0.00081 0.00081 2.08140 R17 4.07451 0.00096 0.00000 -0.09668 -0.09705 3.97746 R18 4.07605 0.00077 0.00000 -0.07983 -0.08028 3.99577 R19 2.82234 0.00001 0.00000 0.00084 0.00182 2.82416 R20 2.66428 0.00006 0.00000 -0.00059 -0.00367 2.66061 R21 2.30391 0.00001 0.00000 0.00122 0.00122 2.30514 R22 2.59372 -0.00011 0.00000 0.01888 0.02451 2.61823 R23 2.06096 0.00008 0.00000 -0.00224 -0.00116 2.05980 R24 2.82328 0.00003 0.00000 0.00245 0.00368 2.82696 R25 2.06138 0.00020 0.00000 -0.00096 0.00019 2.06157 R26 2.66351 0.00009 0.00000 -0.00080 -0.00372 2.65978 R27 2.30395 0.00001 0.00000 0.00120 0.00120 2.30515 A1 2.13125 -0.00001 0.00000 -0.02381 -0.03423 2.09702 A2 2.01959 -0.00002 0.00000 -0.00697 -0.01136 2.00822 A3 2.10830 0.00003 0.00000 -0.01116 -0.01538 2.09292 A4 1.99863 0.00006 0.00000 -0.02299 -0.02671 1.97192 A5 1.86558 -0.00062 0.00000 -0.00628 -0.00574 1.85984 A6 1.92351 0.00085 0.00000 0.03037 0.03342 1.95693 A7 1.90061 0.00039 0.00000 -0.00533 -0.00446 1.89615 A8 1.91632 -0.00060 0.00000 0.01360 0.01262 1.92894 A9 1.85276 -0.00010 0.00000 -0.00979 -0.00966 1.84310 A10 1.99867 -0.00004 0.00000 -0.02244 -0.02617 1.97250 A11 1.90057 0.00036 0.00000 -0.00570 -0.00480 1.89577 A12 1.91651 -0.00046 0.00000 0.01294 0.01193 1.92844 A13 1.86574 -0.00049 0.00000 -0.00682 -0.00631 1.85943 A14 1.92331 0.00080 0.00000 0.03089 0.03399 1.95730 A15 1.85260 -0.00019 0.00000 -0.00929 -0.00919 1.84341 A16 2.13256 -0.00003 0.00000 -0.02172 -0.03120 2.10135 A17 2.01937 0.00001 0.00000 -0.00670 -0.01013 2.00924 A18 2.10853 0.00002 0.00000 -0.00913 -0.01242 2.09612 A19 2.07928 0.00003 0.00000 -0.02433 -0.02917 2.05012 A20 2.12313 0.00000 0.00000 0.00758 0.00870 2.13182 A21 2.06897 -0.00003 0.00000 0.00614 0.00732 2.07630 A22 2.07891 -0.00003 0.00000 -0.02506 -0.03006 2.04886 A23 2.12304 0.00003 0.00000 0.00697 0.00798 2.13102 A24 2.06915 0.00000 0.00000 0.00668 0.00779 2.07694 A25 1.75241 0.00347 0.00000 -0.01569 -0.01654 1.73587 A26 1.75405 0.00344 0.00000 -0.01083 -0.01173 1.74232 A27 1.89522 -0.00007 0.00000 0.00262 0.00529 1.90050 A28 2.35435 0.00001 0.00000 -0.00126 -0.00280 2.35155 A29 2.03339 0.00007 0.00000 -0.00197 -0.00347 2.02993 A30 1.87811 0.00007 0.00000 -0.00251 -0.00446 1.87366 A31 2.11763 0.00026 0.00000 -0.02247 -0.03741 2.08022 A32 2.25760 -0.00029 0.00000 -0.02665 -0.03276 2.22484 A33 1.87760 0.00003 0.00000 -0.00448 -0.00746 1.87015 A34 2.25604 -0.00022 0.00000 -0.02956 -0.03682 2.21922 A35 2.11742 0.00024 0.00000 -0.02352 -0.03984 2.07759 A36 1.89532 -0.00007 0.00000 0.00316 0.00624 1.90157 A37 2.35358 0.00002 0.00000 -0.00171 -0.00340 2.35017 A38 2.03406 0.00005 0.00000 -0.00193 -0.00359 2.03047 A39 1.87851 0.00003 0.00000 0.00139 0.00004 1.87855 A40 1.95295 0.00071 0.00000 -0.01694 -0.01245 1.94050 A41 1.95013 0.00069 0.00000 -0.01905 -0.01427 1.93586 D1 -0.41063 0.00002 0.00000 -0.19636 -0.19586 -0.60649 D2 1.69588 0.00011 0.00000 -0.22189 -0.22136 1.47452 D3 -2.58127 0.00009 0.00000 -0.22151 -0.21897 -2.80025 D4 2.96334 -0.00002 0.00000 0.00414 0.00329 2.96663 D5 -1.21334 0.00007 0.00000 -0.02139 -0.02221 -1.23555 D6 0.79270 0.00005 0.00000 -0.02101 -0.01982 0.77288 D7 0.42686 0.00002 0.00000 0.20351 0.20243 0.62930 D8 -2.88358 -0.00001 0.00000 0.12495 0.12392 -2.75966 D9 -2.95869 0.00005 0.00000 -0.00656 -0.00600 -2.96469 D10 0.01405 0.00003 0.00000 -0.08512 -0.08451 -0.07046 D11 0.00446 -0.00006 0.00000 0.00602 0.00603 0.01049 D12 2.09169 -0.00046 0.00000 -0.02144 -0.02171 2.06998 D13 -2.16990 -0.00073 0.00000 -0.02863 -0.02888 -2.19878 D14 -2.08256 0.00041 0.00000 0.03287 0.03315 -2.04941 D15 0.00466 0.00002 0.00000 0.00541 0.00541 0.01008 D16 2.02626 -0.00026 0.00000 -0.00178 -0.00176 2.02451 D17 2.17892 0.00064 0.00000 0.04009 0.04031 2.21922 D18 -2.01705 0.00024 0.00000 0.01263 0.01257 -2.00448 D19 0.00455 -0.00003 0.00000 0.00544 0.00540 0.00995 D20 0.59219 0.00139 0.00000 0.00481 0.00294 0.59513 D21 -1.62510 0.00113 0.00000 0.00238 0.00318 -1.62193 D22 2.60632 0.00103 0.00000 0.00714 0.00741 2.61373 D23 0.40293 0.00004 0.00000 0.18423 0.18383 0.58677 D24 -2.96462 0.00003 0.00000 -0.00072 0.00007 -2.96455 D25 -1.70366 -0.00003 0.00000 0.21028 0.20983 -1.49383 D26 1.21197 -0.00005 0.00000 0.02532 0.02607 1.23804 D27 2.57369 0.00005 0.00000 0.20935 0.20692 2.78061 D28 -0.79386 0.00004 0.00000 0.02439 0.02316 -0.77070 D29 1.62013 -0.00096 0.00000 -0.02111 -0.02199 1.59814 D30 -0.59720 -0.00115 0.00000 -0.02413 -0.02237 -0.61957 D31 -2.61133 -0.00087 0.00000 -0.02636 -0.02672 -2.63805 D32 -0.42263 0.00000 0.00000 -0.19297 -0.19213 -0.61476 D33 2.88587 -0.00001 0.00000 -0.11907 -0.11825 2.76762 D34 2.95623 0.00002 0.00000 0.00106 0.00062 2.95685 D35 -0.01845 0.00001 0.00000 0.07496 0.07449 0.05605 D36 -0.00126 -0.00003 0.00000 -0.00485 -0.00489 -0.00615 D37 -2.97924 -0.00001 0.00000 0.07112 0.07094 -2.90830 D38 2.97862 -0.00002 0.00000 -0.07618 -0.07605 2.90257 D39 0.00064 0.00000 0.00000 -0.00022 -0.00023 0.00041 D40 0.48422 0.00089 0.00000 -0.06603 -0.06948 0.41474 D41 -0.48920 -0.00088 0.00000 0.07535 0.07868 -0.41052 D42 -0.00430 -0.00003 0.00000 0.01332 0.01315 0.00885 D43 2.90012 0.00007 0.00000 -0.19128 -0.18989 2.71023 D44 -3.12135 -0.00002 0.00000 0.04592 0.04535 -3.07600 D45 -0.21693 0.00008 0.00000 -0.15868 -0.15769 -0.37462 D46 0.00577 0.00005 0.00000 -0.02781 -0.02749 -0.02172 D47 3.12793 0.00004 0.00000 -0.05362 -0.05301 3.07491 D48 0.00111 0.00000 0.00000 0.00595 0.00583 0.00695 D49 2.87057 0.00029 0.00000 -0.23535 -0.23525 2.63532 D50 -2.87794 -0.00022 0.00000 0.23123 0.23118 -2.64676 D51 -0.00848 0.00007 0.00000 -0.01007 -0.00991 -0.01839 D52 2.37107 0.00048 0.00000 0.18624 0.18174 2.55280 D53 -1.06434 0.00068 0.00000 -0.06351 -0.06254 -1.12688 D54 0.00242 0.00003 0.00000 -0.02338 -0.02307 -0.02064 D55 3.11977 0.00005 0.00000 -0.05041 -0.04974 3.07003 D56 -2.89308 -0.00015 0.00000 0.19632 0.19491 -2.69817 D57 0.22427 -0.00013 0.00000 0.16929 0.16824 0.39251 D58 1.07596 -0.00072 0.00000 0.07036 0.06911 1.14507 D59 -2.37027 -0.00044 0.00000 -0.19747 -0.19265 -2.56292 D60 -0.00509 -0.00005 0.00000 0.03142 0.03110 0.02601 D61 -3.12747 -0.00006 0.00000 0.05285 0.05230 -3.07517 Item Value Threshold Converged? Maximum Force 0.018696 0.000450 NO RMS Force 0.002345 0.000300 NO Maximum Displacement 0.624070 0.001800 NO RMS Displacement 0.149423 0.001200 NO Predicted change in Energy= 7.317335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332789 1.336819 0.376837 2 6 0 -2.376442 0.763214 -0.519808 3 6 0 -2.389343 -0.756065 -0.519140 4 6 0 -1.365696 -1.346998 0.388293 5 6 0 -1.026901 -0.716427 1.552053 6 6 0 -1.013108 0.708811 1.547501 7 1 0 -3.392287 -1.107281 -0.143328 8 1 0 -3.369208 1.132085 -0.134343 9 1 0 -2.294922 1.156183 -1.570044 10 1 0 -1.175036 2.424032 0.274745 11 1 0 -1.223615 -2.436348 0.287673 12 1 0 -0.560939 -1.251588 2.394312 13 1 0 -0.536594 1.240883 2.385937 14 1 0 -2.304027 -1.150948 -1.568675 15 6 0 1.586135 -1.134228 -0.383130 16 6 0 0.302498 -0.688819 -1.005510 17 6 0 0.296908 0.696635 -0.994733 18 6 0 1.583962 1.138166 -0.373087 19 8 0 2.324368 0.001269 0.001495 20 1 0 -0.203579 -1.348556 -1.710301 21 1 0 -0.204105 1.358995 -1.702128 22 8 0 2.114944 2.218670 -0.176710 23 8 0 2.120047 -2.214954 -0.196199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490707 0.000000 3 C 2.509830 1.519334 0.000000 4 C 2.684044 2.509831 1.490131 0.000000 5 C 2.385481 2.881529 2.479448 1.366287 0.000000 6 C 1.366398 2.476976 2.882862 2.386302 1.425312 7 H 3.238167 2.161580 1.127158 2.108828 2.936348 8 H 2.109555 1.127046 2.161785 3.230025 3.427438 9 H 2.179146 1.124306 2.184034 3.311262 3.855131 10 H 1.103331 2.198410 3.495398 3.777554 3.393515 11 H 3.775800 3.495459 2.198459 1.103175 2.143708 12 H 3.371322 3.980902 3.475171 2.163528 1.101326 13 H 2.163241 3.472257 3.982456 3.372703 2.183307 14 H 3.304135 2.183892 1.124604 2.179133 3.399824 15 C 3.899198 4.395564 3.995739 3.058377 3.278330 16 C 2.947585 3.085616 2.736253 2.271290 2.882567 17 C 2.224175 2.716024 3.090707 2.975474 3.199271 18 C 3.018160 3.980819 4.404157 3.931440 3.736614 19 O 3.911442 4.790609 4.802467 3.947659 3.761692 20 H 3.583643 3.255485 2.558803 2.398878 3.423507 21 H 2.365695 2.543990 3.263158 3.611309 3.946399 22 O 3.601519 4.733775 5.408781 5.014785 4.634071 23 O 4.986536 5.403020 4.750500 3.639421 3.899392 6 7 8 9 10 6 C 0.000000 7 H 3.437672 0.000000 8 H 2.925572 2.239502 0.000000 9 H 3.400335 2.891884 1.793295 0.000000 10 H 2.141988 4.190603 2.578928 2.502964 0.000000 11 H 3.394630 2.579791 4.185138 4.183908 4.860640 12 H 2.182822 3.804863 4.467927 4.951785 4.287174 13 H 1.101427 4.479514 3.793067 4.329974 2.502915 14 H 3.851718 1.793831 2.898993 2.307149 4.177715 15 C 3.725613 4.984267 5.454676 4.660188 4.551712 16 C 3.194066 3.817054 4.189993 3.235633 3.675867 17 C 2.859938 4.193943 3.790817 2.694392 2.600402 18 C 3.258493 5.464236 4.958925 4.059406 3.112107 19 O 3.745597 5.824947 5.806377 5.014120 4.265006 20 H 3.937178 3.561106 4.319541 3.266053 4.372248 21 H 3.411351 4.321675 3.539395 2.104779 2.446433 22 O 3.877795 6.433713 5.590920 4.745227 3.327155 23 O 4.626614 5.622772 6.429496 5.722234 5.709602 11 12 13 14 15 11 H 0.000000 12 H 2.506138 0.000000 13 H 4.289143 2.492604 0.000000 14 H 2.503112 4.330560 4.948094 0.000000 15 C 3.168626 3.512532 4.220766 4.066836 0.000000 16 C 2.656163 3.552608 3.991207 2.706416 1.494480 17 C 3.711083 4.002137 3.524182 3.241579 2.321255 18 C 4.593065 4.239106 3.481310 4.667540 2.272417 19 O 4.314170 3.952243 3.925215 5.021462 1.407934 20 H 2.493124 4.121281 4.857495 2.114471 2.238391 21 H 4.404922 4.870656 4.103264 3.275255 3.340790 22 O 5.747245 5.080669 3.814955 5.728804 3.400613 23 O 3.385739 3.850521 5.066358 4.752708 1.219826 16 17 18 19 20 16 C 0.000000 17 C 1.385507 0.000000 18 C 2.319479 1.495962 0.000000 19 O 2.361830 2.363599 1.407496 0.000000 20 H 1.089998 2.223810 3.341740 3.338081 0.000000 21 H 2.221590 1.090936 2.238817 3.337503 2.707563 22 O 3.524962 2.508188 1.219834 2.234386 4.522449 23 O 2.507501 3.526875 3.400307 2.234385 2.905579 21 22 23 21 H 0.000000 22 O 2.905844 0.000000 23 O 4.521351 4.433669 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392272 -1.342095 0.280283 2 6 0 2.343928 -0.770707 -0.714741 3 6 0 2.362843 0.748509 -0.713001 4 6 0 1.436774 1.341552 0.292576 5 6 0 1.212798 0.710014 1.483263 6 6 0 1.192981 -0.715151 1.477893 7 1 0 3.399548 1.095199 -0.438167 8 1 0 3.368615 -1.144077 -0.430408 9 1 0 2.156903 -1.161329 -1.752286 10 1 0 1.220854 -2.428503 0.192685 11 1 0 1.289710 2.431624 0.208263 12 1 0 0.834952 1.245301 2.368485 13 1 0 0.800032 -1.247040 2.358703 14 1 0 2.175228 1.145744 -1.748249 15 6 0 -1.577919 1.141446 -0.182035 16 6 0 -0.364248 0.692389 -0.929580 17 6 0 -0.363097 -0.693094 -0.921561 18 6 0 -1.583751 -1.130955 -0.175784 19 8 0 -2.278769 0.008006 0.272281 20 1 0 0.071900 1.351571 -1.680147 21 1 0 0.062522 -1.355973 -1.676267 22 8 0 -2.096865 -2.209821 0.070708 23 8 0 -2.086334 2.223820 0.058701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2454065 0.7767684 0.6084370 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3351140724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999435 -0.000467 -0.033598 0.001234 Ang= -3.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.482195561036E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9990 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 -0.020761457 0.019148561 0.003202931 2 6 -0.001760420 0.000299413 -0.001921073 3 6 -0.001244699 -0.000464987 -0.001922301 4 6 -0.018456486 -0.016877272 0.002323631 5 6 0.011536851 0.010566794 0.002248595 6 6 0.012326587 -0.011776277 0.003451070 7 1 -0.000456393 -0.000572276 -0.000090255 8 1 -0.000472385 0.000543731 -0.000034151 9 1 0.001824684 -0.000573914 0.002217916 10 1 0.002257015 0.000012005 -0.001425842 11 1 0.002513114 0.000332696 -0.001558755 12 1 -0.001571972 -0.000127967 -0.000380318 13 1 -0.001666167 0.000071853 -0.000295708 14 1 0.001902948 0.000480403 0.002462732 15 6 -0.002736667 -0.001987625 0.002630178 16 6 0.012969796 0.002952228 -0.007925325 17 6 0.015533555 -0.004322007 -0.010403019 18 6 -0.002462367 0.002076349 0.003692358 19 8 -0.000162813 0.000282922 0.000097111 20 1 -0.003500092 -0.002008822 0.001488418 21 1 -0.002931861 0.001999636 0.000917422 22 8 -0.001341173 -0.000815020 0.000499713 23 8 -0.001339598 0.000759576 0.000724671 ------------------------------------------------------------------- Cartesian Forces: Max 0.020761457 RMS 0.006293018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010366367 RMS 0.002533398 Search for a saddle point. Step number 2 out of a maximum of 138 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 --- -0.00038 0.00411 0.01000 0.01027 0.01223 Eigenvalues --- 0.01284 0.01505 0.01582 0.01701 0.01805 Eigenvalues --- 0.01880 0.01960 0.02142 0.02295 0.02443 Eigenvalues --- 0.02472 0.03170 0.03517 0.05072 0.05302 Eigenvalues --- 0.05749 0.06344 0.07026 0.07577 0.08370 Eigenvalues --- 0.08726 0.10585 0.13479 0.14182 0.14245 Eigenvalues --- 0.14610 0.15467 0.15694 0.17071 0.19821 Eigenvalues --- 0.21530 0.21633 0.24462 0.24966 0.24974 Eigenvalues --- 0.27697 0.29948 0.30789 0.30866 0.30868 Eigenvalues --- 0.31007 0.31411 0.32814 0.33402 0.33417 Eigenvalues --- 0.33437 0.33499 0.33575 0.33576 0.33906 Eigenvalues --- 0.39298 0.40850 0.42937 0.47360 0.48354 Eigenvalues --- 0.52753 0.95742 0.95756 Eigenvectors required to have negative eigenvalues: R13 R4 D45 D57 D2 1 -0.41939 -0.41636 -0.22991 0.20636 -0.18958 D3 D50 D25 D27 D49 1 -0.18751 0.18642 0.18305 0.18303 -0.17751 RFO step: Lambda0=1.571689609D-02 Lambda=-7.18994084D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.05465622 RMS(Int)= 0.00205449 Iteration 2 RMS(Cart)= 0.00237313 RMS(Int)= 0.00089112 Iteration 3 RMS(Cart)= 0.00000784 RMS(Int)= 0.00089111 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00089111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81703 0.00036 0.00000 0.00949 0.00958 2.82661 R2 2.58212 0.01037 0.00000 0.03198 0.03187 2.61399 R3 2.08499 0.00047 0.00000 0.00312 0.00312 2.08811 R4 4.20308 0.00550 0.00000 -0.17283 -0.17330 4.02978 R5 2.87113 0.00507 0.00000 0.01631 0.01709 2.88821 R6 2.12981 0.00058 0.00000 0.00188 0.00188 2.13169 R7 2.12463 -0.00061 0.00000 0.00446 0.00485 2.12948 R8 2.81594 0.00019 0.00000 0.00958 0.00966 2.82559 R9 2.13002 0.00055 0.00000 0.00154 0.00154 2.13156 R10 2.12519 -0.00113 0.00000 0.00183 0.00213 2.12732 R11 2.58191 0.00901 0.00000 0.02780 0.02768 2.60959 R12 2.08470 0.00014 0.00000 0.00236 0.00236 2.08706 R13 4.29212 0.00300 0.00000 -0.20809 -0.20816 4.08395 R14 2.69345 -0.00009 0.00000 -0.01746 -0.01771 2.67574 R15 2.08120 -0.00089 0.00000 -0.00115 -0.00115 2.08006 R16 2.08140 -0.00091 0.00000 -0.00142 -0.00142 2.07998 R17 3.97746 0.00432 0.00000 0.03612 0.03627 4.01372 R18 3.99577 0.00343 0.00000 0.00912 0.00946 4.00523 R19 2.82416 -0.00191 0.00000 -0.00279 -0.00270 2.82146 R20 2.66061 0.00084 0.00000 0.00211 0.00246 2.66307 R21 2.30514 -0.00115 0.00000 0.00057 0.00057 2.30571 R22 2.61823 0.00102 0.00000 0.02152 0.02069 2.63891 R23 2.05980 0.00312 0.00000 0.00394 0.00370 2.06350 R24 2.82696 -0.00157 0.00000 -0.00374 -0.00401 2.82295 R25 2.06157 0.00355 0.00000 0.00193 0.00157 2.06314 R26 2.65978 0.00041 0.00000 0.00152 0.00166 2.66144 R27 2.30515 -0.00123 0.00000 0.00054 0.00054 2.30569 A1 2.09702 -0.00134 0.00000 -0.01345 -0.01362 2.08340 A2 2.00822 0.00146 0.00000 -0.00090 -0.00112 2.00710 A3 2.09292 0.00202 0.00000 0.00075 0.00055 2.09347 A4 1.97192 0.00223 0.00000 -0.00907 -0.00982 1.96210 A5 1.85984 0.00004 0.00000 -0.00636 -0.00669 1.85315 A6 1.95693 -0.00299 0.00000 -0.00005 -0.00024 1.95669 A7 1.89615 -0.00120 0.00000 -0.01227 -0.01191 1.88425 A8 1.92894 0.00004 0.00000 0.02467 0.02534 1.95428 A9 1.84310 0.00190 0.00000 0.00188 0.00183 1.84493 A10 1.97250 0.00209 0.00000 -0.00854 -0.00923 1.96327 A11 1.89577 -0.00122 0.00000 -0.01135 -0.01109 1.88469 A12 1.92844 0.00053 0.00000 0.02676 0.02755 1.95598 A13 1.85943 0.00030 0.00000 -0.00197 -0.00210 1.85733 A14 1.95730 -0.00325 0.00000 -0.00672 -0.00697 1.95033 A15 1.84341 0.00154 0.00000 0.00082 0.00069 1.84411 A16 2.10135 -0.00108 0.00000 -0.01293 -0.01329 2.08806 A17 2.00924 0.00138 0.00000 0.00019 0.00002 2.00925 A18 2.09612 0.00165 0.00000 -0.00071 -0.00085 2.09527 A19 2.05012 0.00187 0.00000 -0.00784 -0.00836 2.04176 A20 2.13182 -0.00133 0.00000 -0.00028 -0.00002 2.13180 A21 2.07630 0.00000 0.00000 0.00660 0.00682 2.08312 A22 2.04886 0.00148 0.00000 -0.00607 -0.00659 2.04227 A23 2.13102 -0.00105 0.00000 0.00210 0.00232 2.13334 A24 2.07694 0.00012 0.00000 0.00608 0.00631 2.08324 A25 1.73587 0.00127 0.00000 -0.01331 -0.01412 1.72175 A26 1.74232 0.00095 0.00000 -0.02365 -0.02375 1.71857 A27 1.90050 -0.00035 0.00000 0.00089 -0.00011 1.90039 A28 2.35155 -0.00029 0.00000 0.00038 -0.00140 2.35015 A29 2.02993 0.00072 0.00000 0.00342 0.00166 2.03158 A30 1.87366 0.00018 0.00000 -0.00413 -0.00391 1.86975 A31 2.08022 0.00165 0.00000 0.00484 0.00407 2.08429 A32 2.22484 0.00025 0.00000 -0.03974 -0.04277 2.18206 A33 1.87015 0.00037 0.00000 0.00012 0.00081 1.87095 A34 2.21922 0.00045 0.00000 -0.03656 -0.03920 2.18002 A35 2.07759 0.00157 0.00000 0.00756 0.00801 2.08560 A36 1.90157 -0.00049 0.00000 -0.00108 -0.00211 1.89945 A37 2.35017 -0.00032 0.00000 0.00086 -0.00015 2.35003 A38 2.03047 0.00087 0.00000 0.00366 0.00267 2.03314 A39 1.87855 0.00031 0.00000 0.00365 0.00445 1.88299 A40 1.94050 0.00030 0.00000 -0.04244 -0.04503 1.89547 A41 1.93586 -0.00002 0.00000 -0.04779 -0.05149 1.88437 D1 -0.60649 0.00520 0.00000 -0.04976 -0.04968 -0.65616 D2 1.47452 0.00504 0.00000 -0.07425 -0.07399 1.40053 D3 -2.80025 0.00578 0.00000 -0.07577 -0.07584 -2.87609 D4 2.96663 -0.00045 0.00000 -0.01757 -0.01758 2.94906 D5 -1.23555 -0.00061 0.00000 -0.04206 -0.04189 -1.27744 D6 0.77288 0.00013 0.00000 -0.04358 -0.04374 0.72913 D7 0.62930 -0.00537 0.00000 0.04602 0.04607 0.67536 D8 -2.75966 -0.00279 0.00000 0.05653 0.05648 -2.70318 D9 -2.96469 0.00037 0.00000 0.01163 0.01171 -2.95298 D10 -0.07046 0.00294 0.00000 0.02213 0.02213 -0.04833 D11 0.01049 -0.00014 0.00000 0.00371 0.00366 0.01415 D12 2.06998 0.00070 0.00000 -0.01142 -0.01156 2.05841 D13 -2.19878 0.00214 0.00000 -0.00222 -0.00200 -2.20078 D14 -2.04941 -0.00075 0.00000 0.02524 0.02535 -2.02405 D15 0.01008 0.00009 0.00000 0.01011 0.01013 0.02021 D16 2.02451 0.00153 0.00000 0.01931 0.01969 2.04420 D17 2.21922 -0.00237 0.00000 0.01644 0.01614 2.23536 D18 -2.00448 -0.00153 0.00000 0.00130 0.00092 -2.00356 D19 0.00995 -0.00009 0.00000 0.01051 0.01047 0.02043 D20 0.59513 0.00144 0.00000 0.04223 0.04379 0.63891 D21 -1.62193 0.00076 0.00000 0.03480 0.03673 -1.58519 D22 2.61373 0.00108 0.00000 0.03572 0.03677 2.65050 D23 0.58677 -0.00473 0.00000 0.04985 0.04976 0.63653 D24 -2.96455 0.00064 0.00000 0.01567 0.01560 -2.94895 D25 -1.49383 -0.00464 0.00000 0.07004 0.06989 -1.42394 D26 1.23804 0.00073 0.00000 0.03586 0.03572 1.27377 D27 2.78061 -0.00497 0.00000 0.07370 0.07387 2.85448 D28 -0.77070 0.00040 0.00000 0.03952 0.03970 -0.73100 D29 1.59814 -0.00018 0.00000 -0.02085 -0.02239 1.57575 D30 -0.61957 -0.00087 0.00000 -0.02549 -0.02656 -0.64613 D31 -2.63805 -0.00048 0.00000 -0.02023 -0.02096 -2.65901 D32 -0.61476 0.00519 0.00000 -0.05930 -0.05935 -0.67411 D33 2.76762 0.00262 0.00000 -0.05298 -0.05300 2.71462 D34 2.95685 -0.00034 0.00000 -0.02344 -0.02349 2.93336 D35 0.05605 -0.00291 0.00000 -0.01711 -0.01714 0.03890 D36 -0.00615 -0.00006 0.00000 0.00967 0.00963 0.00349 D37 -2.90830 -0.00237 0.00000 0.00002 0.00005 -2.90826 D38 2.90257 0.00223 0.00000 0.00266 0.00257 2.90514 D39 0.00041 -0.00008 0.00000 -0.00700 -0.00702 -0.00660 D40 0.41474 0.00002 0.00000 -0.13835 -0.13700 0.27774 D41 -0.41052 -0.00044 0.00000 0.09427 0.09323 -0.31729 D42 0.00885 -0.00036 0.00000 0.02081 0.02088 0.02973 D43 2.71023 0.00372 0.00000 -0.06686 -0.06801 2.64222 D44 -3.07600 -0.00215 0.00000 -0.08962 -0.08915 3.11804 D45 -0.37462 0.00193 0.00000 -0.17729 -0.17803 -0.55265 D46 -0.02172 0.00078 0.00000 -0.02461 -0.02492 -0.04664 D47 3.07491 0.00217 0.00000 0.06278 0.06234 3.13726 D48 0.00695 -0.00018 0.00000 -0.00853 -0.00849 -0.00155 D49 2.63532 0.00517 0.00000 -0.06275 -0.06056 2.57476 D50 -2.64676 -0.00517 0.00000 0.07263 0.07035 -2.57641 D51 -0.01839 0.00018 0.00000 0.01842 0.01828 -0.00011 D52 2.55280 -0.00474 0.00000 -0.02563 -0.02469 2.52812 D53 -1.12688 0.00036 0.00000 -0.11930 -0.11645 -1.24333 D54 -0.02064 0.00067 0.00000 -0.00631 -0.00647 -0.02712 D55 3.07003 0.00222 0.00000 0.08352 0.08319 -3.12996 D56 -2.69817 -0.00381 0.00000 0.05780 0.05849 -2.63967 D57 0.39251 -0.00227 0.00000 0.14763 0.14816 0.54067 D58 1.14507 -0.00043 0.00000 0.11639 0.11353 1.25860 D59 -2.56292 0.00512 0.00000 0.05258 0.05146 -2.51146 D60 0.02601 -0.00089 0.00000 0.01937 0.01964 0.04565 D61 -3.07517 -0.00209 0.00000 -0.05186 -0.05157 -3.12674 Item Value Threshold Converged? Maximum Force 0.010366 0.000450 NO RMS Force 0.002533 0.000300 NO Maximum Displacement 0.244275 0.001800 NO RMS Displacement 0.056215 0.001200 NO Predicted change in Energy= 4.899210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268231 1.324880 0.348623 2 6 0 -2.349441 0.770341 -0.523630 3 6 0 -2.365850 -0.757927 -0.531285 4 6 0 -1.310213 -1.345605 0.349628 5 6 0 -0.991205 -0.724306 1.540931 6 6 0 -0.966511 0.691419 1.540726 7 1 0 -3.356378 -1.097689 -0.112069 8 1 0 -3.323984 1.126436 -0.080982 9 1 0 -2.313979 1.196834 -1.566071 10 1 0 -1.091935 2.410360 0.240750 11 1 0 -1.154951 -2.432935 0.234046 12 1 0 -0.546612 -1.271600 2.386147 13 1 0 -0.508735 1.223315 2.388676 14 1 0 -2.318219 -1.176213 -1.575331 15 6 0 1.522856 -1.125910 -0.350802 16 6 0 0.248787 -0.690408 -0.996008 17 6 0 0.252370 0.705946 -1.012297 18 6 0 1.527907 1.151822 -0.375300 19 8 0 2.248372 0.016251 0.042948 20 1 0 -0.211705 -1.324818 -1.756167 21 1 0 -0.205404 1.322858 -1.788064 22 8 0 2.028421 2.236230 -0.125825 23 8 0 2.014914 -2.205730 -0.066934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495779 0.000000 3 C 2.513382 1.528375 0.000000 4 C 2.670815 2.513921 1.495240 0.000000 5 C 2.386945 2.888112 2.486938 1.380935 0.000000 6 C 1.383263 2.486019 2.889980 2.384599 1.415941 7 H 3.231321 2.161675 1.127974 2.112207 2.909617 8 H 2.109517 1.128041 2.161393 3.217404 3.390827 9 H 2.185415 1.126871 2.212367 3.337881 3.885097 10 H 1.104982 2.203466 3.500991 3.763878 3.395107 11 H 3.761268 3.501694 2.204010 1.104424 2.157353 12 H 3.378453 3.985789 3.476333 2.176229 1.100719 13 H 2.179212 3.474897 3.987527 3.376305 2.178228 14 H 3.325589 2.212719 1.125729 2.179504 3.417057 15 C 3.779647 4.315127 3.910246 2.926628 3.171820 16 C 2.858455 3.017899 2.656474 2.161134 2.823967 17 C 2.132466 2.648087 3.037989 2.916397 3.179792 18 C 2.893511 3.898892 4.339680 3.849362 3.679365 19 O 3.764631 4.693564 4.713825 3.822595 3.645167 20 H 3.545037 3.237090 2.542055 2.375190 3.440798 21 H 2.386428 2.549698 3.252182 3.593192 3.986299 22 O 3.453053 4.633870 5.332823 4.919561 4.545437 23 O 4.839105 5.302185 4.637117 3.459742 3.717069 6 7 8 9 10 6 C 0.000000 7 H 3.412346 0.000000 8 H 2.894280 2.224578 0.000000 9 H 3.423931 2.909563 1.797375 0.000000 10 H 2.158803 4.190297 2.594998 2.496125 0.000000 11 H 3.391830 2.597876 4.180081 4.214142 4.843710 12 H 2.178186 3.763790 4.421662 4.983651 4.296154 13 H 1.100678 4.444081 3.746228 4.347371 2.522456 14 H 3.876207 1.795850 2.923498 2.373069 4.203027 15 C 3.616285 4.885153 5.351423 4.646861 4.437598 16 C 3.133914 3.734226 4.111312 3.233330 3.597481 17 C 2.829101 4.133591 3.719472 2.670915 2.506454 18 C 3.178876 5.383849 4.860876 4.022443 2.971029 19 O 3.610356 5.716478 5.683223 4.979736 4.114431 20 H 3.937569 3.555786 4.301299 3.288529 4.325973 21 H 3.472585 4.312383 3.560653 2.123970 2.466715 22 O 3.759449 6.333346 5.466434 4.691598 3.146637 23 O 4.457235 5.484576 6.293439 5.706503 5.572744 11 12 13 14 15 11 H 0.000000 12 H 2.519982 0.000000 13 H 4.292807 2.495204 0.000000 14 H 2.491263 4.340622 4.974468 0.000000 15 C 3.036612 3.434358 4.141373 4.031856 0.000000 16 C 2.553413 3.522700 3.961347 2.676031 1.493052 17 C 3.658757 4.012291 3.523290 3.235346 2.325383 18 C 4.518795 4.219264 3.434034 4.653226 2.277869 19 O 4.197337 3.867956 3.815900 4.989444 1.409235 20 H 2.465479 4.156171 4.874520 2.119478 2.241276 21 H 4.369961 4.926629 4.188924 3.279421 3.324014 22 O 5.662550 5.024507 3.712934 5.713066 3.407374 23 O 3.192218 3.667646 4.914996 4.702256 1.220129 16 17 18 19 20 16 C 0.000000 17 C 1.396453 0.000000 18 C 2.327066 1.493842 0.000000 19 O 2.361596 2.360772 1.408376 0.000000 20 H 1.091958 2.211948 3.326679 3.329754 0.000000 21 H 2.210629 1.091766 2.242660 3.328791 2.647876 22 O 3.534052 2.506383 1.220120 2.237224 4.511901 23 O 2.505711 3.532440 3.406673 2.236912 2.930418 21 22 23 21 H 0.000000 22 O 2.930403 0.000000 23 O 4.510326 4.442371 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276989 -1.342155 0.309097 2 6 0 2.301366 -0.827556 -0.651733 3 6 0 2.348917 0.699585 -0.690583 4 6 0 1.374420 1.326325 0.254560 5 6 0 1.132380 0.733835 1.478224 6 6 0 1.078323 -0.680767 1.507644 7 1 0 3.374820 1.024789 -0.352809 8 1 0 3.298620 -1.197148 -0.275749 9 1 0 2.179337 -1.271882 -1.680092 10 1 0 1.070612 -2.425225 0.235938 11 1 0 1.233595 2.414572 0.129501 12 1 0 0.763587 1.306007 2.343206 13 1 0 0.674162 -1.187003 2.397515 14 1 0 2.232192 1.099935 -1.736222 15 6 0 -1.506980 1.156949 -0.229171 16 6 0 -0.293951 0.681725 -0.958506 17 6 0 -0.327760 -0.714272 -0.947070 18 6 0 -1.561182 -1.120181 -0.208509 19 8 0 -2.224662 0.038451 0.239697 20 1 0 0.121601 1.291955 -1.763060 21 1 0 0.057912 -1.355074 -1.742421 22 8 0 -2.064107 -2.188544 0.098673 23 8 0 -1.953929 2.252362 0.069191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2412843 0.8187140 0.6343597 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.5705067183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.008266 0.008684 0.007877 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.455724471508E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9990 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 -0.007677263 0.015390733 -0.013922839 2 6 -0.004739150 -0.003020312 0.001902413 3 6 -0.004189634 0.002804352 0.001909033 4 6 -0.008079212 -0.013125449 -0.014602494 5 6 0.012941529 0.025651706 0.006305121 6 6 0.010742942 -0.025038985 0.005810668 7 1 -0.000351939 -0.000422431 -0.001025134 8 1 -0.000530373 0.000406384 -0.001279235 9 1 0.002306434 -0.003647395 0.004208041 10 1 0.000621770 -0.000387853 0.000733188 11 1 0.001124104 0.000547158 0.000172656 12 1 -0.002493014 -0.000814254 -0.000181191 13 1 -0.002308580 0.000953705 -0.000488501 14 1 0.002013165 0.003474619 0.003284133 15 6 -0.006117263 -0.000181145 0.008340806 16 6 0.005880227 -0.015530478 -0.001296771 17 6 0.003955453 0.012735959 0.001697806 18 6 -0.005106524 0.000053897 0.006962778 19 8 0.001800540 -0.000046154 -0.003216883 20 1 -0.000580274 -0.002537620 -0.000917861 21 1 -0.000997380 0.002919367 -0.000772642 22 8 0.000646183 -0.000919954 -0.001577166 23 8 0.001138261 0.000734150 -0.002045928 ------------------------------------------------------------------- Cartesian Forces: Max 0.025651706 RMS 0.007029629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013390084 RMS 0.003259699 Search for a saddle point. Step number 3 out of a maximum of 138 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 --- -0.04115 0.00393 0.01004 0.01200 0.01273 Eigenvalues --- 0.01305 0.01590 0.01740 0.01807 0.01943 Eigenvalues --- 0.01984 0.02152 0.02268 0.02428 0.02453 Eigenvalues --- 0.02983 0.03141 0.03572 0.05271 0.05332 Eigenvalues --- 0.05667 0.06321 0.06987 0.07650 0.08295 Eigenvalues --- 0.08799 0.11014 0.13011 0.13945 0.13989 Eigenvalues --- 0.14362 0.15439 0.15689 0.16974 0.19555 Eigenvalues --- 0.21389 0.21553 0.24404 0.24971 0.24987 Eigenvalues --- 0.27613 0.30042 0.30741 0.30859 0.30868 Eigenvalues --- 0.30873 0.31406 0.32808 0.33412 0.33420 Eigenvalues --- 0.33458 0.33571 0.33575 0.33688 0.33975 Eigenvalues --- 0.39218 0.40747 0.42937 0.47247 0.48096 Eigenvalues --- 0.52566 0.95742 0.95755 Eigenvectors required to have negative eigenvalues: R13 R4 D56 D41 D43 1 -0.51580 -0.51464 0.18779 0.18207 -0.17280 D57 D49 D45 D58 D50 1 0.16698 -0.16409 -0.15387 0.15359 0.14531 RFO step: Lambda0=9.378830483D-04 Lambda=-1.00767803D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08046834 RMS(Int)= 0.00230365 Iteration 2 RMS(Cart)= 0.00348810 RMS(Int)= 0.00050701 Iteration 3 RMS(Cart)= 0.00000534 RMS(Int)= 0.00050700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82661 -0.00264 0.00000 -0.00794 -0.00771 2.81890 R2 2.61399 0.01180 0.00000 0.00743 0.00765 2.62164 R3 2.08811 -0.00035 0.00000 -0.00158 -0.00158 2.08653 R4 4.02978 -0.00572 0.00000 0.05318 0.05436 4.08414 R5 2.88821 -0.00122 0.00000 -0.00490 -0.00522 2.88299 R6 2.13169 0.00008 0.00000 -0.00025 -0.00025 2.13143 R7 2.12948 -0.00489 0.00000 -0.01330 -0.01344 2.11604 R8 2.82559 -0.00258 0.00000 -0.00677 -0.00698 2.81861 R9 2.13156 0.00006 0.00000 -0.00038 -0.00038 2.13118 R10 2.12732 -0.00195 0.00000 -0.00234 -0.00259 2.12473 R11 2.60959 0.01339 0.00000 0.01122 0.01103 2.62062 R12 2.08706 -0.00040 0.00000 -0.00138 -0.00138 2.08568 R13 4.08395 -0.00796 0.00000 0.03039 0.02967 4.11362 R14 2.67574 -0.01227 0.00000 -0.01937 -0.01934 2.65640 R15 2.08006 -0.00074 0.00000 -0.00114 -0.00114 2.07892 R16 2.07998 -0.00088 0.00000 -0.00150 -0.00150 2.07848 R17 4.01372 0.00488 0.00000 0.13009 0.12930 4.14302 R18 4.00523 0.00579 0.00000 0.12968 0.13008 4.13532 R19 2.82146 -0.00182 0.00000 -0.00357 -0.00338 2.81808 R20 2.66307 0.00054 0.00000 0.00115 0.00093 2.66400 R21 2.30571 -0.00067 0.00000 -0.00057 -0.00057 2.30514 R22 2.63891 0.01221 0.00000 0.01068 0.01131 2.65023 R23 2.06350 0.00247 0.00000 0.00218 0.00271 2.06621 R24 2.82295 -0.00188 0.00000 -0.00351 -0.00350 2.81945 R25 2.06314 0.00450 0.00000 0.00887 0.00859 2.07173 R26 2.66144 0.00056 0.00000 0.00205 0.00172 2.66317 R27 2.30569 -0.00088 0.00000 -0.00070 -0.00070 2.30500 A1 2.08340 -0.00222 0.00000 0.01327 0.01154 2.09493 A2 2.00710 0.00229 0.00000 0.01207 0.01138 2.01847 A3 2.09347 0.00131 0.00000 0.00927 0.00845 2.10192 A4 1.96210 0.00317 0.00000 0.02223 0.02071 1.98281 A5 1.85315 0.00138 0.00000 0.01513 0.01562 1.86877 A6 1.95669 -0.00568 0.00000 -0.05084 -0.05037 1.90632 A7 1.88425 -0.00188 0.00000 0.00088 0.00079 1.88503 A8 1.95428 0.00112 0.00000 -0.00263 -0.00225 1.95203 A9 1.84493 0.00196 0.00000 0.01824 0.01809 1.86302 A10 1.96327 0.00133 0.00000 0.01415 0.01363 1.97690 A11 1.88469 -0.00200 0.00000 -0.00311 -0.00291 1.88177 A12 1.95598 0.00062 0.00000 -0.00325 -0.00370 1.95229 A13 1.85733 0.00202 0.00000 0.01233 0.01221 1.86954 A14 1.95033 -0.00354 0.00000 -0.02748 -0.02706 1.92327 A15 1.84411 0.00173 0.00000 0.00887 0.00928 1.85339 A16 2.08806 -0.00171 0.00000 0.01549 0.01363 2.10170 A17 2.00925 0.00182 0.00000 0.01077 0.00997 2.01922 A18 2.09527 0.00148 0.00000 0.00875 0.00791 2.10317 A19 2.04176 0.00204 0.00000 0.02167 0.02014 2.06190 A20 2.13180 -0.00191 0.00000 -0.00855 -0.00881 2.12299 A21 2.08312 0.00053 0.00000 0.00091 0.00076 2.08388 A22 2.04227 0.00199 0.00000 0.01936 0.01827 2.06054 A23 2.13334 -0.00218 0.00000 -0.00853 -0.00892 2.12442 A24 2.08324 0.00080 0.00000 0.00246 0.00210 2.08534 A25 1.72175 -0.00087 0.00000 -0.00836 -0.00901 1.71275 A26 1.71857 0.00297 0.00000 0.02666 0.02545 1.74402 A27 1.90039 0.00030 0.00000 -0.00173 -0.00192 1.89847 A28 2.35015 0.00047 0.00000 0.00360 0.00345 2.35360 A29 2.03158 -0.00067 0.00000 -0.00043 -0.00058 2.03100 A30 1.86975 -0.00120 0.00000 0.00235 0.00154 1.87128 A31 2.08429 0.00360 0.00000 0.03546 0.03447 2.11877 A32 2.18206 -0.00038 0.00000 -0.00024 -0.00090 2.18116 A33 1.87095 -0.00143 0.00000 -0.00211 -0.00218 1.86877 A34 2.18002 -0.00090 0.00000 -0.00067 -0.00101 2.17900 A35 2.08560 0.00344 0.00000 0.02464 0.02403 2.10963 A36 1.89945 0.00045 0.00000 0.00062 0.00019 1.89965 A37 2.35003 0.00017 0.00000 0.00179 0.00181 2.35184 A38 2.03314 -0.00056 0.00000 -0.00148 -0.00146 2.03168 A39 1.88299 0.00200 0.00000 0.00424 0.00345 1.88645 A40 1.89547 -0.00266 0.00000 -0.01644 -0.01614 1.87934 A41 1.88437 0.00092 0.00000 0.01316 0.01271 1.89709 D1 -0.65616 0.00389 0.00000 0.08205 0.08184 -0.57432 D2 1.40053 0.00420 0.00000 0.10463 0.10470 1.50523 D3 -2.87609 0.00445 0.00000 0.10934 0.10927 -2.76681 D4 2.94906 0.00046 0.00000 0.00409 0.00381 2.95286 D5 -1.27744 0.00077 0.00000 0.02667 0.02666 -1.25077 D6 0.72913 0.00103 0.00000 0.03138 0.03124 0.76037 D7 0.67536 -0.00442 0.00000 -0.08801 -0.08804 0.58732 D8 -2.70318 -0.00139 0.00000 -0.02384 -0.02386 -2.72704 D9 -2.95298 -0.00063 0.00000 -0.00534 -0.00542 -2.95840 D10 -0.04833 0.00240 0.00000 0.05883 0.05876 0.01043 D11 0.01415 0.00034 0.00000 0.00391 0.00429 0.01845 D12 2.05841 0.00232 0.00000 0.02523 0.02548 2.08389 D13 -2.20078 0.00354 0.00000 0.03230 0.03291 -2.16788 D14 -2.02405 -0.00198 0.00000 -0.02785 -0.02773 -2.05179 D15 0.02021 0.00000 0.00000 -0.00652 -0.00655 0.01366 D16 2.04420 0.00122 0.00000 0.00054 0.00088 2.04508 D17 2.23536 -0.00385 0.00000 -0.04906 -0.04895 2.18641 D18 -2.00356 -0.00187 0.00000 -0.02774 -0.02777 -2.03133 D19 0.02043 -0.00064 0.00000 -0.02067 -0.02034 0.00009 D20 0.63891 0.00013 0.00000 -0.00081 -0.00125 0.63767 D21 -1.58519 -0.00043 0.00000 0.01288 0.01271 -1.57248 D22 2.65050 0.00006 0.00000 0.00227 0.00201 2.65251 D23 0.63653 -0.00456 0.00000 -0.08883 -0.08890 0.54762 D24 -2.94895 -0.00048 0.00000 -0.00609 -0.00570 -2.95466 D25 -1.42394 -0.00412 0.00000 -0.10061 -0.10096 -1.52490 D26 1.27377 -0.00004 0.00000 -0.01788 -0.01776 1.25601 D27 2.85448 -0.00554 0.00000 -0.10427 -0.10502 2.74946 D28 -0.73100 -0.00146 0.00000 -0.02154 -0.02182 -0.75282 D29 1.57575 0.00228 0.00000 0.01307 0.01255 1.58831 D30 -0.64613 0.00286 0.00000 0.01898 0.01880 -0.62733 D31 -2.65901 0.00124 0.00000 0.01297 0.01268 -2.64633 D32 -0.67411 0.00440 0.00000 0.08855 0.08879 -0.58532 D33 2.71462 0.00125 0.00000 0.02398 0.02441 2.73903 D34 2.93336 0.00009 0.00000 0.00108 0.00096 2.93432 D35 0.03890 -0.00306 0.00000 -0.06349 -0.06342 -0.02452 D36 0.00349 -0.00022 0.00000 -0.00020 0.00010 0.00358 D37 -2.90826 -0.00272 0.00000 -0.06079 -0.06097 -2.96923 D38 2.90514 0.00246 0.00000 0.06098 0.06149 2.96663 D39 -0.00660 -0.00004 0.00000 0.00039 0.00042 -0.00618 D40 0.27774 0.00242 0.00000 0.04061 0.04041 0.31815 D41 -0.31729 0.00409 0.00000 0.03330 0.03404 -0.28326 D42 0.02973 -0.00177 0.00000 -0.04243 -0.04247 -0.01275 D43 2.64222 0.00118 0.00000 0.01681 0.01780 2.66002 D44 3.11804 0.00060 0.00000 -0.00656 -0.00689 3.11115 D45 -0.55265 0.00355 0.00000 0.05269 0.05338 -0.49927 D46 -0.04664 0.00234 0.00000 0.06383 0.06395 0.01731 D47 3.13726 0.00042 0.00000 0.03519 0.03564 -3.11028 D48 -0.00155 0.00043 0.00000 0.00472 0.00478 0.00323 D49 2.57476 0.00350 0.00000 0.05091 0.05026 2.62502 D50 -2.57641 -0.00424 0.00000 -0.07259 -0.07190 -2.64832 D51 -0.00011 -0.00117 0.00000 -0.02640 -0.02642 -0.02652 D52 2.52812 -0.00174 0.00000 -0.06363 -0.06411 2.46400 D53 -1.24333 0.00186 0.00000 0.01088 0.01104 -1.23229 D54 -0.02712 0.00104 0.00000 0.03444 0.03441 0.00730 D55 -3.12996 -0.00093 0.00000 0.00270 0.00263 -3.12733 D56 -2.63967 -0.00029 0.00000 0.00029 0.00026 -2.63941 D57 0.54067 -0.00226 0.00000 -0.03145 -0.03153 0.50914 D58 1.25860 -0.00048 0.00000 0.00787 0.00800 1.26660 D59 -2.51146 0.00130 0.00000 0.05019 0.05026 -2.46120 D60 0.04565 -0.00207 0.00000 -0.06079 -0.06096 -0.01531 D61 -3.12674 -0.00049 0.00000 -0.03549 -0.03569 3.12076 Item Value Threshold Converged? Maximum Force 0.013390 0.000450 NO RMS Force 0.003260 0.000300 NO Maximum Displacement 0.370514 0.001800 NO RMS Displacement 0.081970 0.001200 NO Predicted change in Energy=-5.384774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326095 1.373916 0.305880 2 6 0 -2.415959 0.770176 -0.514400 3 6 0 -2.404298 -0.755391 -0.518049 4 6 0 -1.318000 -1.338328 0.321502 5 6 0 -0.877494 -0.677063 1.458085 6 6 0 -0.879316 0.728617 1.449823 7 1 0 -3.384008 -1.109010 -0.085622 8 1 0 -3.394050 1.110266 -0.067355 9 1 0 -2.372227 1.189627 -1.551708 10 1 0 -1.185351 2.462558 0.186791 11 1 0 -1.153987 -2.423620 0.205826 12 1 0 -0.377624 -1.211612 2.279453 13 1 0 -0.386426 1.275367 2.267060 14 1 0 -2.353902 -1.171129 -1.561507 15 6 0 1.516318 -1.169629 -0.316727 16 6 0 0.280707 -0.720135 -1.020356 17 6 0 0.266853 0.681663 -0.980290 18 6 0 1.497639 1.111314 -0.254618 19 8 0 2.229650 -0.033951 0.117694 20 1 0 -0.184397 -1.329430 -1.800066 21 1 0 -0.192140 1.325548 -1.739655 22 8 0 1.971461 2.187302 0.070242 23 8 0 2.002917 -2.253507 -0.040293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491699 0.000000 3 C 2.524941 1.525615 0.000000 4 C 2.712301 2.519927 1.491545 0.000000 5 C 2.394856 2.889995 2.498474 1.386772 0.000000 6 C 1.387310 2.494228 2.898340 2.395374 1.405706 7 H 3.248570 2.156921 1.127773 2.118190 2.975269 8 H 2.117842 1.127907 2.159493 3.233699 3.443047 9 H 2.139857 1.119759 2.202856 3.318263 3.844166 10 H 1.104143 2.206858 3.512524 3.805585 3.401203 11 H 3.802751 3.508793 2.206867 1.103695 2.166810 12 H 3.388147 3.985964 3.484475 2.175761 1.100117 13 H 2.176905 3.480049 3.994073 3.388868 2.169694 14 H 3.319755 2.206569 1.124358 2.155637 3.397325 15 C 3.864786 4.389159 3.947575 2.910181 3.020416 16 C 2.953940 3.122342 2.731813 2.176834 2.736047 17 C 2.161233 2.724402 3.068198 2.878677 3.016842 18 C 2.890776 3.937017 4.333485 3.776305 3.431166 19 O 3.828945 4.756873 4.732665 3.785334 3.444500 20 H 3.612002 3.322822 2.626984 2.405449 3.394335 21 H 2.339317 2.599049 3.273571 3.551360 3.834801 22 O 3.404555 4.647527 5.305921 4.828431 4.271678 23 O 4.935621 5.375304 4.679332 3.463659 3.609304 6 7 8 9 10 6 C 0.000000 7 H 3.465250 0.000000 8 H 2.961651 2.219375 0.000000 9 H 3.383859 2.908065 1.803808 0.000000 10 H 2.166901 4.202904 2.602236 2.459960 0.000000 11 H 3.399938 2.605021 4.192954 4.198642 4.886316 12 H 2.168979 3.826546 4.471851 4.941881 4.304786 13 H 1.099887 4.495094 3.810847 4.305083 2.524920 14 H 3.853771 1.800892 2.918760 2.360848 4.198302 15 C 3.530312 4.906147 5.419578 4.712966 4.554704 16 C 3.089712 3.801985 4.214548 3.311734 3.706220 17 C 2.687258 4.163620 3.797283 2.747597 2.577317 18 C 2.949829 5.365527 4.895272 4.082209 3.036303 19 O 3.467239 5.719287 5.741905 5.045920 4.230787 20 H 3.908996 3.636676 4.388197 3.345733 4.396440 21 H 3.316822 4.341764 3.618724 2.192391 2.447541 22 O 3.486823 6.290550 5.474271 4.742752 3.170933 23 O 4.406901 5.507349 6.359477 5.769006 5.697183 11 12 13 14 15 11 H 0.000000 12 H 2.524210 0.000000 13 H 4.303527 2.487025 0.000000 14 H 2.476287 4.319756 4.951184 0.000000 15 C 2.996011 3.213865 4.034153 4.065474 0.000000 16 C 2.542387 3.400543 3.903101 2.727160 1.491266 17 C 3.615030 3.824365 3.365195 3.261750 2.329970 18 C 4.442847 3.915879 3.152058 4.663890 2.281865 19 O 4.143342 3.585800 3.630143 5.012169 1.409727 20 H 2.482128 4.085792 4.833973 2.188315 2.262358 21 H 4.332009 4.756555 4.011736 3.307317 3.342074 22 O 5.572021 4.685235 3.349218 5.714056 3.409676 23 O 3.171050 3.483352 4.846214 4.739990 1.219830 16 17 18 19 20 16 C 0.000000 17 C 1.402439 0.000000 18 C 2.328408 1.491989 0.000000 19 O 2.358895 2.360136 1.409286 0.000000 20 H 1.093393 2.218142 3.342885 3.344203 0.000000 21 H 2.219412 1.096311 2.259774 3.341114 2.655676 22 O 3.535710 2.505245 1.219751 2.236711 4.529148 23 O 2.505546 3.537334 3.409290 2.236693 2.955514 21 22 23 21 H 0.000000 22 O 2.949494 0.000000 23 O 4.529430 4.442296 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393041 -1.337162 0.238958 2 6 0 2.438275 -0.664114 -0.585455 3 6 0 2.367806 0.859092 -0.536689 4 6 0 1.280926 1.370648 0.347453 5 6 0 0.894392 0.655163 1.470756 6 6 0 0.950123 -0.748308 1.414417 7 1 0 3.343552 1.236379 -0.115444 8 1 0 3.439470 -0.980168 -0.173275 9 1 0 2.385133 -1.050247 -1.635187 10 1 0 1.291415 -2.425934 0.086054 11 1 0 1.072449 2.451900 0.272802 12 1 0 0.394741 1.142050 2.321372 13 1 0 0.498969 -1.340873 2.223785 14 1 0 2.275703 1.306985 -1.563865 15 6 0 -1.559685 1.111978 -0.229754 16 6 0 -0.325431 0.735039 -0.977019 17 6 0 -0.256637 -0.665688 -0.985221 18 6 0 -1.451683 -1.167271 -0.246092 19 8 0 -2.217828 -0.064675 0.182151 20 1 0 0.096485 1.387727 -1.746106 21 1 0 0.207920 -1.265434 -1.776668 22 8 0 -1.875568 -2.271256 0.052790 23 8 0 -2.080679 2.166102 0.094859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593136 0.8343168 0.6367208 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.8435952083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999228 -0.022238 0.017822 -0.027044 Ang= -4.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501192170298E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9989 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 -0.003394601 0.001978952 0.002311149 2 6 0.000136053 -0.001181148 0.001955140 3 6 -0.000579859 0.001475038 0.001518257 4 6 -0.001659428 -0.005220661 -0.001246920 5 6 0.001404989 0.005668846 0.000521655 6 6 0.000904113 -0.006640338 0.001299310 7 1 0.000407876 -0.001136487 -0.000662216 8 1 0.000468419 0.000889374 -0.001076471 9 1 -0.000910637 -0.002503423 -0.001963108 10 1 0.000873547 -0.001181874 0.000386705 11 1 -0.000491763 0.000424431 0.001383052 12 1 -0.000384021 -0.001156888 -0.000407030 13 1 0.000057956 0.001182766 -0.000462562 14 1 0.000399806 0.003301223 0.001300849 15 6 -0.004642439 0.001435150 0.001992642 16 6 0.001097681 0.000275413 -0.000957649 17 6 0.004925671 0.004845294 -0.007871978 18 6 -0.003229937 -0.001573749 0.001057894 19 8 -0.000131332 0.000085241 0.000108803 20 1 0.000761619 -0.001964548 0.001488586 21 1 0.002156736 0.000576713 0.000882747 22 8 0.000998793 0.000365641 -0.000513613 23 8 0.000830756 0.000055036 -0.001045241 ------------------------------------------------------------------- Cartesian Forces: Max 0.007871978 RMS 0.002246445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008359978 RMS 0.001787734 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04109 -0.00260 0.00474 0.01009 0.01284 Eigenvalues --- 0.01429 0.01524 0.01609 0.01667 0.01849 Eigenvalues --- 0.01864 0.02046 0.02146 0.02350 0.02752 Eigenvalues --- 0.02774 0.03186 0.03873 0.04959 0.05407 Eigenvalues --- 0.05658 0.05969 0.07141 0.07676 0.08452 Eigenvalues --- 0.09751 0.12290 0.13817 0.14565 0.14650 Eigenvalues --- 0.15053 0.15697 0.15874 0.17022 0.20111 Eigenvalues --- 0.21403 0.21629 0.24452 0.24999 0.25008 Eigenvalues --- 0.27828 0.30209 0.30814 0.30867 0.30876 Eigenvalues --- 0.30987 0.31431 0.32840 0.33418 0.33424 Eigenvalues --- 0.33452 0.33571 0.33576 0.33718 0.34102 Eigenvalues --- 0.39281 0.40805 0.42958 0.47291 0.48612 Eigenvalues --- 0.52443 0.95744 0.95756 Eigenvectors required to have negative eigenvalues: R4 R13 D56 D43 D49 1 -0.51596 -0.51507 0.17032 -0.16664 -0.16005 D50 D57 D41 D2 D45 1 0.15595 0.15114 0.14715 -0.14655 -0.14555 RFO step: Lambda0=3.037595275D-04 Lambda=-1.09935737D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.15172302 RMS(Int)= 0.00824014 Iteration 2 RMS(Cart)= 0.01621607 RMS(Int)= 0.00192810 Iteration 3 RMS(Cart)= 0.00017497 RMS(Int)= 0.00192679 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00192679 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00192679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81890 0.00096 0.00000 0.00316 0.00308 2.82198 R2 2.62164 0.00206 0.00000 0.01111 0.01037 2.63201 R3 2.08653 -0.00110 0.00000 -0.00452 -0.00452 2.08200 R4 4.08414 0.00069 0.00000 -0.00054 -0.00165 4.08249 R5 2.88299 -0.00197 0.00000 -0.00779 -0.00750 2.87550 R6 2.13143 -0.00056 0.00000 -0.00245 -0.00245 2.12899 R7 2.11604 0.00434 0.00000 0.02177 0.02069 2.13673 R8 2.81861 0.00024 0.00000 0.00096 0.00168 2.82029 R9 2.13118 -0.00025 0.00000 -0.00161 -0.00161 2.12957 R10 2.12473 -0.00287 0.00000 -0.01616 -0.01564 2.10909 R11 2.62062 0.00101 0.00000 0.00600 0.00606 2.62668 R12 2.08568 -0.00064 0.00000 -0.00236 -0.00236 2.08332 R13 4.11362 0.00289 0.00000 -0.08703 -0.08496 4.02866 R14 2.65640 -0.00322 0.00000 -0.02518 -0.02589 2.63051 R15 2.07892 0.00008 0.00000 0.00070 0.00070 2.07962 R16 2.07848 0.00027 0.00000 0.00088 0.00088 2.07937 R17 4.14302 0.00173 0.00000 0.19535 0.19515 4.33817 R18 4.13532 -0.00128 0.00000 0.10904 0.10835 4.24367 R19 2.81808 -0.00293 0.00000 -0.00898 -0.00913 2.80895 R20 2.66400 -0.00066 0.00000 -0.00012 0.00034 2.66433 R21 2.30514 0.00005 0.00000 0.00051 0.00051 2.30566 R22 2.65023 0.00272 0.00000 0.01452 0.01463 2.66486 R23 2.06621 -0.00022 0.00000 0.00314 0.00234 2.06855 R24 2.81945 -0.00171 0.00000 -0.01032 -0.01048 2.80897 R25 2.07173 -0.00395 0.00000 -0.02243 -0.02140 2.05033 R26 2.66317 -0.00077 0.00000 -0.00085 -0.00044 2.66272 R27 2.30500 0.00057 0.00000 0.00123 0.00123 2.30622 A1 2.09493 0.00042 0.00000 0.01168 0.01233 2.10727 A2 2.01847 0.00049 0.00000 0.00932 0.00846 2.02693 A3 2.10192 -0.00051 0.00000 -0.00470 -0.00543 2.09649 A4 1.98281 -0.00172 0.00000 -0.00932 -0.00935 1.97345 A5 1.86877 0.00018 0.00000 0.00357 0.00265 1.87142 A6 1.90632 0.00388 0.00000 0.03076 0.03018 1.93650 A7 1.88503 0.00049 0.00000 0.00238 0.00416 1.88919 A8 1.95203 -0.00222 0.00000 -0.01012 -0.01130 1.94073 A9 1.86302 -0.00051 0.00000 -0.01803 -0.01703 1.84599 A10 1.97690 0.00212 0.00000 0.01875 0.01689 1.99379 A11 1.88177 0.00056 0.00000 0.01724 0.01834 1.90011 A12 1.95229 -0.00071 0.00000 -0.01078 -0.00999 1.94230 A13 1.86954 -0.00091 0.00000 0.00872 0.00851 1.87805 A14 1.92327 -0.00109 0.00000 -0.04170 -0.04230 1.88096 A15 1.85339 -0.00007 0.00000 0.01001 0.00984 1.86323 A16 2.10170 -0.00121 0.00000 -0.00339 -0.00239 2.09930 A17 2.01922 0.00133 0.00000 0.01016 0.00959 2.02881 A18 2.10317 -0.00028 0.00000 -0.00594 -0.00648 2.09669 A19 2.06190 0.00026 0.00000 0.00389 0.00357 2.06547 A20 2.12299 -0.00147 0.00000 -0.00992 -0.01060 2.11239 A21 2.08388 0.00126 0.00000 0.01593 0.01523 2.09911 A22 2.06054 0.00030 0.00000 0.01123 0.01011 2.07065 A23 2.12442 -0.00137 0.00000 -0.01225 -0.01260 2.11182 A24 2.08534 0.00101 0.00000 0.01035 0.01007 2.09541 A25 1.71275 0.00556 0.00000 0.06284 0.05409 1.76684 A26 1.74402 -0.00199 0.00000 -0.05061 -0.05416 1.68986 A27 1.89847 0.00061 0.00000 0.00331 0.00154 1.90001 A28 2.35360 -0.00007 0.00000 0.00098 0.00129 2.35489 A29 2.03100 -0.00053 0.00000 -0.00356 -0.00324 2.02776 A30 1.87128 -0.00017 0.00000 -0.00750 -0.00753 1.86375 A31 2.11877 -0.00005 0.00000 0.01180 0.01413 2.13290 A32 2.18116 -0.00001 0.00000 -0.02272 -0.02541 2.15575 A33 1.86877 -0.00083 0.00000 0.00452 0.00402 1.87280 A34 2.17900 0.00148 0.00000 -0.01605 -0.01868 2.16032 A35 2.10963 0.00053 0.00000 0.04407 0.04565 2.15528 A36 1.89965 0.00050 0.00000 -0.00315 -0.00455 1.89510 A37 2.35184 0.00020 0.00000 0.00538 0.00607 2.35791 A38 2.03168 -0.00070 0.00000 -0.00219 -0.00150 2.03018 A39 1.88645 -0.00012 0.00000 0.00104 -0.00030 1.88614 A40 1.87934 -0.00026 0.00000 -0.02628 -0.03547 1.84387 A41 1.89709 -0.00734 0.00000 -0.11120 -0.11689 1.78019 D1 -0.57432 0.00106 0.00000 0.04571 0.04505 -0.52927 D2 1.50523 0.00076 0.00000 0.04551 0.04642 1.55164 D3 -2.76681 0.00221 0.00000 0.04175 0.04320 -2.72361 D4 2.95286 0.00010 0.00000 0.00263 0.00148 2.95435 D5 -1.25077 -0.00020 0.00000 0.00243 0.00285 -1.24792 D6 0.76037 0.00125 0.00000 -0.00133 -0.00036 0.76001 D7 0.58732 0.00005 0.00000 -0.03872 -0.03814 0.54918 D8 -2.72704 -0.00025 0.00000 0.02439 0.02410 -2.70294 D9 -2.95840 0.00129 0.00000 0.00976 0.01043 -2.94796 D10 0.01043 0.00100 0.00000 0.07287 0.07267 0.08310 D11 0.01845 -0.00126 0.00000 -0.01639 -0.01682 0.00163 D12 2.08389 -0.00075 0.00000 0.01704 0.01718 2.10106 D13 -2.16788 -0.00089 0.00000 0.03365 0.03466 -2.13321 D14 -2.05179 -0.00076 0.00000 -0.01679 -0.01722 -2.06900 D15 0.01366 -0.00025 0.00000 0.01665 0.01678 0.03044 D16 2.04508 -0.00040 0.00000 0.03325 0.03426 2.07934 D17 2.18641 0.00083 0.00000 0.00951 0.00728 2.19369 D18 -2.03133 0.00134 0.00000 0.04295 0.04128 -1.99006 D19 0.00009 0.00119 0.00000 0.05955 0.05876 0.05885 D20 0.63767 -0.00324 0.00000 0.00413 0.00850 0.64616 D21 -1.57248 -0.00231 0.00000 0.00034 0.00616 -1.56633 D22 2.65251 -0.00136 0.00000 0.01411 0.01738 2.66989 D23 0.54762 0.00054 0.00000 -0.01700 -0.01600 0.53162 D24 -2.95466 0.00004 0.00000 -0.01571 -0.01517 -2.96982 D25 -1.52490 -0.00080 0.00000 -0.05508 -0.05519 -1.58009 D26 1.25601 -0.00130 0.00000 -0.05379 -0.05436 1.20165 D27 2.74946 0.00035 0.00000 -0.05035 -0.04983 2.69963 D28 -0.75282 -0.00015 0.00000 -0.04906 -0.04900 -0.80182 D29 1.58831 -0.00049 0.00000 -0.00729 -0.01101 1.57730 D30 -0.62733 -0.00190 0.00000 0.00865 0.00587 -0.62146 D31 -2.64633 -0.00024 0.00000 0.01371 0.01161 -2.63472 D32 -0.58532 0.00047 0.00000 0.02454 0.02375 -0.56157 D33 2.73903 0.00002 0.00000 -0.03938 -0.03969 2.69934 D34 2.93432 0.00067 0.00000 0.01985 0.01953 2.95385 D35 -0.02452 0.00022 0.00000 -0.04407 -0.04390 -0.06842 D36 0.00358 -0.00007 0.00000 0.00911 0.00859 0.01217 D37 -2.96923 0.00046 0.00000 -0.05023 -0.05073 -3.01996 D38 2.96663 0.00008 0.00000 0.06880 0.06875 3.03538 D39 -0.00618 0.00061 0.00000 0.00946 0.00943 0.00325 D40 0.31815 -0.00498 0.00000 -0.18781 -0.18730 0.13085 D41 -0.28326 -0.00836 0.00000 -0.10995 -0.11239 -0.39565 D42 -0.01275 0.00002 0.00000 -0.05984 -0.05954 -0.07228 D43 2.66002 -0.00042 0.00000 -0.10277 -0.10305 2.55698 D44 3.11115 0.00107 0.00000 -0.00477 -0.00437 3.10677 D45 -0.49927 0.00064 0.00000 -0.04770 -0.04789 -0.54715 D46 0.01731 0.00026 0.00000 0.09397 0.09418 0.11149 D47 -3.11028 -0.00058 0.00000 0.05036 0.05062 -3.05966 D48 0.00323 -0.00027 0.00000 0.00328 0.00287 0.00610 D49 2.62502 0.00202 0.00000 0.07967 0.08010 2.70512 D50 -2.64832 0.00020 0.00000 0.03617 0.03355 -2.61477 D51 -0.02652 0.00249 0.00000 0.11256 0.11077 0.08425 D52 2.46400 -0.00224 0.00000 -0.06480 -0.06262 2.40139 D53 -1.23229 -0.00280 0.00000 -0.10891 -0.10583 -1.33812 D54 0.00730 0.00044 0.00000 0.05434 0.05463 0.06193 D55 -3.12733 0.00035 0.00000 0.04762 0.04846 -3.07887 D56 -2.63941 -0.00210 0.00000 0.00256 0.00074 -2.63868 D57 0.50914 -0.00219 0.00000 -0.00417 -0.00543 0.50371 D58 1.26660 -0.00029 0.00000 0.04649 0.03998 1.30657 D59 -2.46120 0.00199 0.00000 0.11855 0.11378 -2.34742 D60 -0.01531 -0.00042 0.00000 -0.09192 -0.09199 -0.10731 D61 3.12076 -0.00035 0.00000 -0.08656 -0.08710 3.03366 Item Value Threshold Converged? Maximum Force 0.008360 0.000450 NO RMS Force 0.001788 0.000300 NO Maximum Displacement 0.848603 0.001800 NO RMS Displacement 0.161290 0.001200 NO Predicted change in Energy=-5.589517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234964 1.293321 0.318021 2 6 0 -2.383277 0.771527 -0.481436 3 6 0 -2.441997 -0.748529 -0.518776 4 6 0 -1.351828 -1.422694 0.245675 5 6 0 -0.804672 -0.814986 1.369665 6 6 0 -0.738184 0.575032 1.402990 7 1 0 -3.424134 -1.086159 -0.081321 8 1 0 -3.326981 1.149095 0.004485 9 1 0 -2.379987 1.206281 -1.525216 10 1 0 -1.034001 2.373096 0.231123 11 1 0 -1.260459 -2.512436 0.106012 12 1 0 -0.331715 -1.412173 2.163861 13 1 0 -0.208764 1.081968 2.223667 14 1 0 -2.408811 -1.129640 -1.567248 15 6 0 1.366040 -1.020261 -0.075525 16 6 0 0.228180 -0.642361 -0.954135 17 6 0 0.287415 0.757025 -1.117914 18 6 0 1.463699 1.242657 -0.349778 19 8 0 2.136670 0.129645 0.192203 20 1 0 -0.176060 -1.322827 -1.710292 21 1 0 -0.129262 1.282727 -1.970683 22 8 0 1.942479 2.337633 -0.102437 23 8 0 1.770885 -2.064392 0.408768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493327 0.000000 3 C 2.515216 1.521648 0.000000 4 C 2.719490 2.531241 1.492432 0.000000 5 C 2.395008 2.904409 2.500292 1.389980 0.000000 6 C 1.392798 2.509184 2.889287 2.388901 1.392006 7 H 3.257893 2.166673 1.126922 2.124767 3.006739 8 H 2.120293 1.126612 2.158234 3.251692 3.476115 9 H 2.171676 1.130707 2.199556 3.332368 3.866196 10 H 1.101749 2.212082 3.505616 3.809101 3.393042 11 H 3.811743 3.519975 2.213088 1.102448 2.164694 12 H 3.397452 3.996880 3.477105 2.172597 1.100485 13 H 2.174682 3.484604 3.982341 3.390041 2.163991 14 H 3.286775 2.189537 1.116082 2.118911 3.361209 15 C 3.503250 4.175242 3.843366 2.766212 2.615856 16 C 2.739715 3.007030 2.707519 2.131874 2.548849 17 C 2.160361 2.745525 3.174170 3.049208 3.138778 18 C 2.780521 3.877953 4.387237 3.922480 3.512248 19 O 3.569017 4.614728 4.716023 3.818669 3.306091 20 H 3.475567 3.281495 2.623738 2.284340 3.184210 21 H 2.541821 2.749502 3.403348 3.704890 4.001813 22 O 3.370981 4.616112 5.377859 5.011357 4.433163 23 O 4.507504 5.108029 4.510012 3.192133 3.019575 6 7 8 9 10 6 C 0.000000 7 H 3.489565 0.000000 8 H 2.997872 2.239010 0.000000 9 H 3.415901 2.903508 1.800014 0.000000 10 H 2.166521 4.216255 2.609080 2.501572 0.000000 11 H 3.389304 2.598239 4.205666 4.212256 4.892378 12 H 2.166362 3.835386 4.493842 4.965985 4.307777 13 H 1.100354 4.511358 3.827865 4.334027 2.513616 14 H 3.810408 1.800209 2.916507 2.336476 4.170539 15 C 3.026339 4.790631 5.170779 4.592583 4.167626 16 C 2.823463 3.781291 4.094806 3.247483 3.477200 17 C 2.727624 4.271704 3.804912 2.735463 2.485503 18 C 2.892439 5.420919 4.804671 4.019564 2.802471 19 O 3.151057 5.698731 5.561114 4.950642 3.884294 20 H 3.689225 3.641366 4.356508 3.359752 4.262042 21 H 3.500469 4.476326 3.760924 2.295658 2.618283 22 O 3.543871 6.365794 5.402893 4.689133 2.995322 23 O 3.774979 5.308988 6.039717 5.627373 5.252641 11 12 13 14 15 11 H 0.000000 12 H 2.511551 0.000000 13 H 4.302355 2.497885 0.000000 14 H 2.455735 4.279641 4.909424 0.000000 15 C 3.026225 2.837396 3.490796 4.060381 0.000000 16 C 2.614792 3.260060 3.641793 2.750830 1.486435 17 C 3.818807 3.982309 3.393810 3.321300 2.325673 18 C 4.661492 4.073083 3.073365 4.701739 2.281568 19 O 4.304475 3.515332 3.245740 5.034169 1.409905 20 H 2.426942 3.878308 4.610872 2.245653 2.267616 21 H 4.471636 4.939425 4.199904 3.343443 3.336362 22 O 5.815964 4.936508 3.408123 5.753379 3.407119 23 O 3.079197 2.815434 4.136719 4.716806 1.220101 16 17 18 19 20 16 C 0.000000 17 C 1.410182 0.000000 18 C 2.333463 1.486444 0.000000 19 O 2.356356 2.351543 1.409052 0.000000 20 H 1.094631 2.211675 3.334894 3.328345 0.000000 21 H 2.206151 1.084987 2.272986 3.337981 2.618952 22 O 3.541832 2.503747 1.220402 2.236009 4.524641 23 O 2.501922 3.534379 3.406806 2.234837 2.971688 21 22 23 21 H 0.000000 22 O 2.982496 0.000000 23 O 4.524992 4.434929 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986742 -1.383085 0.538684 2 6 0 2.215058 -1.185162 -0.287203 3 6 0 2.527404 0.280802 -0.549504 4 6 0 1.556674 1.233463 0.064886 5 6 0 0.903000 0.903455 1.246346 6 6 0 0.604774 -0.435134 1.484927 7 1 0 3.547152 0.516557 -0.131786 8 1 0 3.076844 -1.632640 0.284061 9 1 0 2.150941 -1.768747 -1.253544 10 1 0 0.609146 -2.415844 0.607100 11 1 0 1.650291 2.288884 -0.239602 12 1 0 0.527561 1.684800 1.924295 13 1 0 -0.011150 -0.716462 2.352263 14 1 0 2.570213 0.496446 -1.643718 15 6 0 -1.186425 1.236106 -0.291950 16 6 0 -0.117878 0.546813 -1.061737 17 6 0 -0.408293 -0.832390 -1.016236 18 6 0 -1.657788 -0.995316 -0.227735 19 8 0 -2.141362 0.282620 0.116451 20 1 0 0.402908 1.027625 -1.895896 21 1 0 -0.075732 -1.543878 -1.764824 22 8 0 -2.315589 -1.946105 0.163007 23 8 0 -1.416521 2.394228 0.015388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2849615 0.8834820 0.6642087 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4325557199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992540 0.074862 0.017139 0.094686 Ang= 14.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.422802428309E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9991 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 0.001529918 0.006182464 -0.007083413 2 6 0.000717448 0.001069168 0.000829353 3 6 0.000585480 -0.002908264 0.002047297 4 6 -0.004761936 0.005703522 -0.000275363 5 6 -0.004752124 -0.000749537 0.010133447 6 6 -0.007020086 0.007682310 0.005800736 7 1 0.000425392 -0.000029858 -0.000270277 8 1 0.000068476 0.000982426 0.000102889 9 1 0.001929666 -0.003650194 0.005218153 10 1 -0.002209153 0.001601070 0.002140133 11 1 0.001114048 0.000534910 -0.000777757 12 1 0.001953746 -0.000860552 -0.000696795 13 1 0.001307262 0.000786890 -0.001023524 14 1 -0.002093225 0.001308320 -0.005431598 15 6 0.008893387 -0.001365058 -0.006721315 16 6 0.007533308 -0.008769298 -0.016907670 17 6 -0.007268068 -0.009671668 0.012401717 18 6 0.000058335 -0.000101024 -0.003600021 19 8 -0.001866162 -0.000112982 0.005614537 20 1 0.004026609 -0.002177153 -0.001628071 21 1 -0.002263458 0.006657479 0.000151977 22 8 0.000345485 -0.000177768 -0.000874291 23 8 0.001745651 -0.001935202 0.000849860 ------------------------------------------------------------------- Cartesian Forces: Max 0.016907670 RMS 0.004675151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033595963 RMS 0.006766646 Search for a saddle point. Step number 5 out of a maximum of 138 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 --- -0.04241 -0.00907 0.00560 0.01009 0.01306 Eigenvalues --- 0.01441 0.01531 0.01657 0.01710 0.01844 Eigenvalues --- 0.01948 0.02044 0.02139 0.02352 0.02759 Eigenvalues --- 0.02913 0.03200 0.04043 0.05005 0.05491 Eigenvalues --- 0.05753 0.06315 0.07220 0.07850 0.08417 Eigenvalues --- 0.12331 0.12530 0.14247 0.14770 0.15026 Eigenvalues --- 0.15861 0.15943 0.16692 0.20197 0.21110 Eigenvalues --- 0.21363 0.24105 0.24452 0.25000 0.25023 Eigenvalues --- 0.27895 0.30787 0.30864 0.30870 0.31009 Eigenvalues --- 0.31289 0.32377 0.33129 0.33419 0.33434 Eigenvalues --- 0.33550 0.33577 0.33591 0.33962 0.35376 Eigenvalues --- 0.39470 0.40821 0.42944 0.47229 0.48912 Eigenvalues --- 0.52510 0.95746 0.95767 Eigenvectors required to have negative eigenvalues: R13 R4 D43 D56 D57 1 0.51452 0.48998 0.18619 -0.18248 -0.15938 D45 D50 D41 D49 D3 1 0.15516 -0.15204 -0.14905 0.14860 0.14543 RFO step: Lambda0=4.365014584D-06 Lambda=-2.14125744D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.10020521 RMS(Int)= 0.00359035 Iteration 2 RMS(Cart)= 0.00810576 RMS(Int)= 0.00085232 Iteration 3 RMS(Cart)= 0.00002935 RMS(Int)= 0.00085217 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00085217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82198 -0.00194 0.00000 -0.00749 -0.00739 2.81459 R2 2.63201 -0.00092 0.00000 -0.00756 -0.00757 2.62444 R3 2.08200 0.00100 0.00000 -0.00199 -0.00199 2.08001 R4 4.08249 0.01539 0.00000 0.13402 0.13469 4.21718 R5 2.87550 0.00150 0.00000 -0.00121 -0.00112 2.87438 R6 2.12899 0.00032 0.00000 -0.00102 -0.00102 2.12797 R7 2.13673 -0.01505 0.00000 -0.02604 -0.02614 2.11058 R8 2.82029 -0.00145 0.00000 -0.00340 -0.00318 2.81710 R9 2.12957 -0.00047 0.00000 -0.00212 -0.00212 2.12745 R10 2.10909 0.01324 0.00000 0.02372 0.02255 2.13164 R11 2.62668 0.00819 0.00000 0.00513 0.00509 2.63177 R12 2.08332 -0.00034 0.00000 -0.00299 -0.00299 2.08034 R13 4.02866 0.00481 0.00000 0.03731 0.03928 4.06794 R14 2.63051 0.00438 0.00000 0.00607 0.00602 2.63653 R15 2.07962 0.00080 0.00000 0.00177 0.00177 2.08138 R16 2.07937 0.00023 0.00000 0.00079 0.00079 2.08015 R17 4.33817 -0.00939 0.00000 0.12808 0.12692 4.46509 R18 4.24367 0.00594 0.00000 0.15189 0.15101 4.39468 R19 2.80895 0.00603 0.00000 0.00539 0.00558 2.81453 R20 2.66433 0.00020 0.00000 -0.00144 -0.00155 2.66279 R21 2.30566 0.00257 0.00000 0.00115 0.00115 2.30681 R22 2.66486 0.00259 0.00000 -0.00212 -0.00195 2.66291 R23 2.06855 -0.00743 0.00000 -0.01867 -0.01826 2.05029 R24 2.80897 -0.00136 0.00000 -0.00836 -0.00841 2.80056 R25 2.05033 0.00923 0.00000 0.01111 0.01074 2.06107 R26 2.66272 0.00165 0.00000 0.00115 0.00088 2.66361 R27 2.30622 -0.00020 0.00000 -0.00028 -0.00028 2.30594 A1 2.10727 -0.00427 0.00000 -0.01627 -0.01619 2.09108 A2 2.02693 0.00225 0.00000 0.01221 0.01220 2.03914 A3 2.09649 0.00013 0.00000 -0.00065 -0.00081 2.09567 A4 1.97345 0.00826 0.00000 0.02209 0.02150 1.99495 A5 1.87142 -0.00290 0.00000 -0.00405 -0.00402 1.86740 A6 1.93650 -0.00901 0.00000 -0.02334 -0.02400 1.91251 A7 1.88919 0.00098 0.00000 0.01771 0.01746 1.90665 A8 1.94073 0.00303 0.00000 0.00014 0.00123 1.94196 A9 1.84599 -0.00096 0.00000 -0.01394 -0.01428 1.83171 A10 1.99379 -0.00683 0.00000 -0.01754 -0.01751 1.97628 A11 1.90011 0.00022 0.00000 0.01738 0.01669 1.91680 A12 1.94230 -0.00411 0.00000 -0.02666 -0.02544 1.91687 A13 1.87805 0.00174 0.00000 0.00799 0.00906 1.88711 A14 1.88096 0.01088 0.00000 0.03545 0.03373 1.91469 A15 1.86323 -0.00142 0.00000 -0.01588 -0.01577 1.84746 A16 2.09930 0.00129 0.00000 -0.00018 -0.00057 2.09873 A17 2.02881 -0.00103 0.00000 0.00098 0.00092 2.02973 A18 2.09669 -0.00034 0.00000 -0.01284 -0.01304 2.08365 A19 2.06547 -0.00070 0.00000 0.00405 0.00406 2.06953 A20 2.11239 -0.00020 0.00000 -0.01171 -0.01185 2.10054 A21 2.09911 0.00057 0.00000 0.01015 0.01004 2.10915 A22 2.07065 -0.00097 0.00000 -0.00348 -0.00372 2.06693 A23 2.11182 -0.00064 0.00000 -0.00657 -0.00696 2.10486 A24 2.09541 0.00151 0.00000 0.01463 0.01428 2.10970 A25 1.76684 -0.01214 0.00000 -0.04140 -0.04401 1.72283 A26 1.68986 0.02284 0.00000 0.08505 0.08000 1.76986 A27 1.90001 0.00006 0.00000 -0.00235 -0.00349 1.89651 A28 2.35489 0.00085 0.00000 0.00350 0.00383 2.35872 A29 2.02776 -0.00081 0.00000 -0.00217 -0.00185 2.02591 A30 1.86375 -0.00233 0.00000 -0.00512 -0.00586 1.85789 A31 2.13290 -0.00188 0.00000 0.01020 0.01045 2.14335 A32 2.15575 0.00600 0.00000 -0.00257 -0.00232 2.15343 A33 1.87280 0.00169 0.00000 0.00272 0.00204 1.87484 A34 2.16032 -0.00303 0.00000 0.00072 0.00028 2.16060 A35 2.15528 -0.00232 0.00000 0.00477 0.00564 2.16091 A36 1.89510 0.00045 0.00000 -0.00210 -0.00363 1.89147 A37 2.35791 -0.00038 0.00000 0.00282 0.00331 2.36122 A38 2.03018 -0.00007 0.00000 -0.00069 -0.00021 2.02997 A39 1.88614 0.00046 0.00000 -0.00599 -0.00800 1.87814 A40 1.84387 -0.01482 0.00000 -0.11122 -0.11123 1.73264 A41 1.78019 0.01862 0.00000 0.02469 0.02192 1.80211 D1 -0.52927 -0.00675 0.00000 -0.04044 -0.04045 -0.56972 D2 1.55164 -0.00254 0.00000 -0.00807 -0.00823 1.54341 D3 -2.72361 -0.01002 0.00000 -0.03914 -0.03932 -2.76293 D4 2.95435 -0.00090 0.00000 -0.02576 -0.02579 2.92856 D5 -1.24792 0.00331 0.00000 0.00660 0.00644 -1.24149 D6 0.76001 -0.00417 0.00000 -0.02446 -0.02465 0.73536 D7 0.54918 0.00213 0.00000 -0.00502 -0.00531 0.54387 D8 -2.70294 0.00118 0.00000 0.04339 0.04299 -2.65995 D9 -2.94796 -0.00359 0.00000 -0.01796 -0.01808 -2.96604 D10 0.08310 -0.00453 0.00000 0.03045 0.03022 0.11332 D11 0.00163 0.00480 0.00000 0.04789 0.04778 0.04941 D12 2.10106 0.00269 0.00000 0.05910 0.05967 2.16074 D13 -2.13321 -0.00133 0.00000 0.03473 0.03565 -2.09756 D14 -2.06900 0.00273 0.00000 0.02772 0.02713 -2.04187 D15 0.03044 0.00062 0.00000 0.03893 0.03902 0.06946 D16 2.07934 -0.00340 0.00000 0.01456 0.01500 2.09434 D17 2.19369 0.00163 0.00000 0.03402 0.03338 2.22707 D18 -1.99006 -0.00048 0.00000 0.04523 0.04527 -1.94479 D19 0.05885 -0.00450 0.00000 0.02086 0.02125 0.08010 D20 0.64616 0.01033 0.00000 0.07316 0.07227 0.71843 D21 -1.56633 0.00405 0.00000 0.06189 0.06150 -1.50483 D22 2.66989 0.00186 0.00000 0.04884 0.04842 2.71831 D23 0.53162 -0.00027 0.00000 -0.02068 -0.02045 0.51117 D24 -2.96982 -0.00063 0.00000 -0.05900 -0.05895 -3.02877 D25 -1.58009 0.00258 0.00000 -0.03724 -0.03676 -1.61685 D26 1.20165 0.00222 0.00000 -0.07556 -0.07526 1.12639 D27 2.69963 -0.00205 0.00000 -0.04042 -0.04029 2.65934 D28 -0.80182 -0.00240 0.00000 -0.07874 -0.07878 -0.88060 D29 1.57730 0.00797 0.00000 0.06469 0.06636 1.64365 D30 -0.62146 0.01166 0.00000 0.07975 0.08228 -0.53918 D31 -2.63472 0.00508 0.00000 0.06120 0.06340 -2.57132 D32 -0.56157 -0.00382 0.00000 -0.02540 -0.02507 -0.58664 D33 2.69934 -0.00075 0.00000 -0.04981 -0.04961 2.64973 D34 2.95385 -0.00333 0.00000 0.01145 0.01164 2.96549 D35 -0.06842 -0.00026 0.00000 -0.01297 -0.01290 -0.08132 D36 0.01217 0.00023 0.00000 0.03049 0.03044 0.04261 D37 -3.01996 0.00130 0.00000 -0.01608 -0.01662 -3.03658 D38 3.03538 -0.00287 0.00000 0.05317 0.05355 3.08893 D39 0.00325 -0.00180 0.00000 0.00660 0.00650 0.00975 D40 0.13085 0.03360 0.00000 0.02606 0.02708 0.15793 D41 -0.39565 0.02827 0.00000 0.02151 0.02322 -0.37243 D42 -0.07228 0.00145 0.00000 -0.05089 -0.05087 -0.12315 D43 2.55698 0.00653 0.00000 -0.04790 -0.04828 2.50870 D44 3.10677 -0.00198 0.00000 -0.01452 -0.01439 3.09238 D45 -0.54715 0.00310 0.00000 -0.01152 -0.01181 -0.55896 D46 0.11149 -0.00254 0.00000 0.09728 0.09699 0.20847 D47 -3.05966 0.00020 0.00000 0.06873 0.06851 -2.99115 D48 0.00610 0.00016 0.00000 -0.01363 -0.01365 -0.00755 D49 2.70512 -0.00824 0.00000 0.00566 0.00570 2.71082 D50 -2.61477 -0.00206 0.00000 -0.02135 -0.02093 -2.63571 D51 0.08425 -0.01047 0.00000 -0.00206 -0.00159 0.08266 D52 2.40139 0.00552 0.00000 0.02108 0.02077 2.42216 D53 -1.33812 0.00848 0.00000 0.02482 0.02376 -1.31436 D54 0.06193 -0.00176 0.00000 0.07373 0.07369 0.13562 D55 -3.07887 -0.00350 0.00000 0.03527 0.03519 -3.04368 D56 -2.63868 0.00685 0.00000 0.05578 0.05602 -2.58265 D57 0.50371 0.00511 0.00000 0.01732 0.01753 0.52123 D58 1.30657 0.00641 0.00000 0.08733 0.08818 1.39476 D59 -2.34742 -0.00241 0.00000 0.10893 0.10944 -2.23797 D60 -0.10731 0.00259 0.00000 -0.10549 -0.10525 -0.21255 D61 3.03366 0.00396 0.00000 -0.07520 -0.07503 2.95863 Item Value Threshold Converged? Maximum Force 0.033596 0.000450 NO RMS Force 0.006767 0.000300 NO Maximum Displacement 0.404253 0.001800 NO RMS Displacement 0.103495 0.001200 NO Predicted change in Energy=-1.153689D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280118 1.370232 0.311487 2 6 0 -2.418099 0.785226 -0.450834 3 6 0 -2.415476 -0.734617 -0.511478 4 6 0 -1.303199 -1.352211 0.265531 5 6 0 -0.789787 -0.708132 1.388523 6 6 0 -0.754182 0.686558 1.399939 7 1 0 -3.387923 -1.134463 -0.109114 8 1 0 -3.364115 1.135040 0.049888 9 1 0 -2.451804 1.231414 -1.474153 10 1 0 -1.120562 2.454731 0.211818 11 1 0 -1.186620 -2.442507 0.167683 12 1 0 -0.339944 -1.291246 2.207514 13 1 0 -0.267941 1.232518 2.222856 14 1 0 -2.363497 -1.074594 -1.585783 15 6 0 1.416446 -1.132137 -0.170275 16 6 0 0.283590 -0.742777 -1.055321 17 6 0 0.287255 0.665228 -1.112070 18 6 0 1.404401 1.140615 -0.262191 19 8 0 2.160250 0.022530 0.144411 20 1 0 -0.073828 -1.371894 -1.863787 21 1 0 -0.134813 1.240190 -1.937198 22 8 0 1.806794 2.230323 0.111484 23 8 0 1.853444 -2.186478 0.262779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489418 0.000000 3 C 2.529170 1.521055 0.000000 4 C 2.722928 2.514919 1.490747 0.000000 5 C 2.391657 2.874848 2.500714 1.392674 0.000000 6 C 1.388793 2.490726 2.903989 2.396848 1.395191 7 H 3.300491 2.177737 1.125800 2.129283 3.029024 8 H 2.113479 1.126072 2.170407 3.237329 3.437498 9 H 2.140241 1.116872 2.189370 3.319776 3.836542 10 H 1.100696 2.215842 3.517372 3.811699 3.390833 11 H 3.816595 3.509610 2.210935 1.100868 2.157773 12 H 3.400339 3.961978 3.465629 2.168611 1.101420 13 H 2.167210 3.460038 3.994760 3.403484 2.175903 14 H 3.278798 2.179455 1.128015 2.151434 3.384871 15 C 3.710175 4.296362 3.867566 2.763119 2.734427 16 C 2.962795 3.162170 2.753323 2.152663 2.669402 17 C 2.231636 2.787574 3.102424 2.915028 3.049442 18 C 2.754719 3.843617 4.262641 3.718033 3.310163 19 O 3.698695 4.679455 4.684093 3.728278 3.283960 20 H 3.702189 3.484997 2.778161 2.458808 3.395688 21 H 2.526899 2.762185 3.336760 3.596899 3.909650 22 O 3.210730 4.500470 5.196780 4.746613 4.124024 23 O 4.740439 5.252270 4.575047 3.265027 3.231018 6 7 8 9 10 6 C 0.000000 7 H 3.539766 0.000000 8 H 2.972461 2.275190 0.000000 9 H 3.382188 2.887390 1.778848 0.000000 10 H 2.161551 4.257492 2.607938 2.472087 0.000000 11 H 3.390649 2.575525 4.189774 4.218295 4.897883 12 H 2.176115 3.831647 4.437096 4.937452 4.315612 13 H 1.100770 4.557956 3.783859 4.293849 2.503006 14 H 3.821791 1.798217 2.925600 2.310396 4.151192 15 C 3.238032 4.804758 5.295501 4.716972 4.409991 16 C 3.024611 3.811657 4.248933 3.399299 3.715016 17 C 2.719418 4.213281 3.860489 2.820304 2.633809 18 C 2.761943 5.307144 4.778721 4.043194 2.885659 19 O 3.242098 5.673194 5.636065 5.035096 4.084589 20 H 3.918164 3.757456 4.557725 3.547364 4.477370 21 H 3.438984 4.423075 3.793146 2.362824 2.658022 22 O 3.256060 6.193184 5.285995 4.652712 2.937659 23 O 4.043165 5.358821 6.188758 5.764901 5.512543 11 12 13 14 15 11 H 0.000000 12 H 2.490617 0.000000 13 H 4.309700 2.524837 0.000000 14 H 2.516122 4.304742 4.921367 0.000000 15 C 2.933809 2.960423 3.762423 4.036699 0.000000 16 C 2.558582 3.366854 3.866836 2.720029 1.489386 17 C 3.669890 3.903947 3.428088 3.205912 2.322191 18 C 4.442628 3.880223 2.996770 4.566848 2.274641 19 O 4.156740 3.497623 3.417618 4.966038 1.409087 20 H 2.551743 4.080786 4.849875 2.325565 2.268564 21 H 4.370250 4.860955 4.162190 3.232453 3.340113 22 O 5.549687 4.626367 3.123785 5.585205 3.396748 23 O 3.052308 3.065027 4.475679 4.736671 1.220712 16 17 18 19 20 16 C 0.000000 17 C 1.409153 0.000000 18 C 2.330759 1.481993 0.000000 19 O 2.355187 2.345190 1.409520 0.000000 20 H 1.084967 2.201210 3.326105 3.311855 0.000000 21 H 2.210187 1.090669 2.277003 3.329130 2.613827 22 O 3.538490 2.501121 1.220253 2.236150 4.518230 23 O 2.507210 3.532051 3.398055 2.233350 2.983322 21 22 23 21 H 0.000000 22 O 2.991203 0.000000 23 O 4.531568 4.419637 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267845 -1.348590 0.358867 2 6 0 2.415356 -0.773675 -0.396816 3 6 0 2.402796 0.744159 -0.494940 4 6 0 1.271968 1.372006 0.246250 5 6 0 0.742707 0.751700 1.375251 6 6 0 0.717042 -0.642524 1.420391 7 1 0 3.364752 1.161244 -0.084932 8 1 0 3.354532 -1.103796 0.129500 9 1 0 2.471102 -1.244538 -1.408045 10 1 0 1.118038 -2.436406 0.283074 11 1 0 1.149281 2.458643 0.119455 12 1 0 0.273664 1.351222 2.171304 13 1 0 0.219745 -1.171888 2.247534 14 1 0 2.368093 1.057290 -1.578066 15 6 0 -1.437538 1.120323 -0.233395 16 6 0 -0.285810 0.718146 -1.087823 17 6 0 -0.278193 -0.690814 -1.109908 18 6 0 -1.407279 -1.153838 -0.269031 19 8 0 -2.178581 -0.031993 0.096074 20 1 0 0.081818 1.329998 -1.904915 21 1 0 0.163134 -1.282551 -1.912800 22 8 0 -1.808535 -2.237135 0.124009 23 8 0 -1.890074 2.181555 0.165519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2629221 0.8867828 0.6684893 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6458013394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995063 -0.053717 -0.003536 -0.083372 Ang= -11.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.467824849737E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9990 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 0.000078184 -0.002973264 -0.000276582 2 6 -0.000450156 0.002729787 0.001416834 3 6 0.003871664 -0.000092995 -0.005671359 4 6 -0.003131733 0.000019334 0.002990888 5 6 -0.004796934 -0.006504816 0.002130342 6 6 -0.007296341 0.006413532 0.003648056 7 1 0.000761586 0.000923188 0.001073565 8 1 -0.000858116 -0.000654130 0.001806771 9 1 0.001211080 -0.001164405 -0.004816830 10 1 0.000456114 0.000412417 -0.001146469 11 1 0.000167815 -0.001181448 -0.000988814 12 1 0.003157126 0.000778710 -0.001593367 13 1 0.003454216 -0.000712794 -0.001512274 14 1 0.000154713 0.001079646 0.002560040 15 6 0.009396965 -0.004954134 -0.009712965 16 6 0.002407179 0.011504871 0.002468057 17 6 -0.005986138 -0.006292365 0.001180054 18 6 0.005801809 0.002675699 -0.008591596 19 8 -0.004347071 -0.000439654 0.011005834 20 1 -0.003239335 -0.007293257 -0.000113043 21 1 -0.000926828 0.004387047 0.003614326 22 8 0.001016602 0.001429265 0.000051495 23 8 -0.000902401 -0.000090234 0.000477035 ------------------------------------------------------------------- Cartesian Forces: Max 0.011504871 RMS 0.004026833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005662052 RMS 0.001876035 Search for a saddle point. Step number 6 out of a maximum of 138 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 --- -0.04344 -0.00638 0.00787 0.01017 0.01401 Eigenvalues --- 0.01545 0.01595 0.01675 0.01762 0.01904 Eigenvalues --- 0.02019 0.02143 0.02261 0.02631 0.02769 Eigenvalues --- 0.03089 0.03276 0.04033 0.05198 0.05475 Eigenvalues --- 0.05832 0.06388 0.07312 0.07899 0.08337 Eigenvalues --- 0.12503 0.12754 0.14178 0.14621 0.14905 Eigenvalues --- 0.15925 0.16006 0.16663 0.20170 0.21191 Eigenvalues --- 0.21345 0.24319 0.24889 0.24990 0.25558 Eigenvalues --- 0.27894 0.30769 0.30869 0.30877 0.31023 Eigenvalues --- 0.31290 0.32801 0.33304 0.33424 0.33434 Eigenvalues --- 0.33554 0.33576 0.33622 0.34218 0.38411 Eigenvalues --- 0.39660 0.40867 0.42848 0.47389 0.49034 Eigenvalues --- 0.52632 0.95756 0.95776 Eigenvectors required to have negative eigenvalues: R4 R13 D41 D56 D43 1 0.52516 0.51945 -0.17314 -0.16067 0.16003 D50 D49 D57 D25 D45 1 -0.15331 0.15088 -0.14958 -0.14256 0.14031 RFO step: Lambda0=4.922499070D-04 Lambda=-8.24307598D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.670 Iteration 1 RMS(Cart)= 0.06652932 RMS(Int)= 0.00276864 Iteration 2 RMS(Cart)= 0.00369147 RMS(Int)= 0.00073151 Iteration 3 RMS(Cart)= 0.00001610 RMS(Int)= 0.00073148 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00073148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81459 -0.00175 0.00000 0.00560 0.00576 2.82035 R2 2.62444 -0.00025 0.00000 0.00246 0.00253 2.62697 R3 2.08001 0.00058 0.00000 0.00230 0.00230 2.08232 R4 4.21718 0.00203 0.00000 -0.10014 -0.09937 4.11781 R5 2.87438 0.00064 0.00000 0.00278 0.00303 2.87740 R6 2.12797 0.00132 0.00000 0.00047 0.00047 2.12844 R7 2.11058 0.00197 0.00000 0.00665 0.00656 2.11714 R8 2.81710 -0.00124 0.00000 0.00198 0.00193 2.81904 R9 2.12745 -0.00060 0.00000 0.00197 0.00197 2.12942 R10 2.13164 -0.00402 0.00000 -0.00208 -0.00214 2.12950 R11 2.63177 -0.00096 0.00000 -0.00197 -0.00213 2.62964 R12 2.08034 0.00128 0.00000 0.00160 0.00160 2.08193 R13 4.06794 0.00474 0.00000 0.00657 0.00635 4.07429 R14 2.63653 0.00435 0.00000 0.00394 0.00385 2.64038 R15 2.08138 -0.00031 0.00000 -0.00085 -0.00085 2.08053 R16 2.08015 0.00004 0.00000 -0.00043 -0.00043 2.07972 R17 4.46509 -0.00159 0.00000 -0.19983 -0.20043 4.26466 R18 4.39468 -0.00067 0.00000 -0.16953 -0.16933 4.22535 R19 2.81453 0.00257 0.00000 -0.00242 -0.00232 2.81221 R20 2.66279 0.00155 0.00000 0.00017 0.00020 2.66299 R21 2.30681 -0.00008 0.00000 -0.00047 -0.00047 2.30635 R22 2.66291 -0.00160 0.00000 -0.00218 -0.00229 2.66062 R23 2.05029 0.00566 0.00000 0.00365 0.00376 2.05405 R24 2.80056 0.00287 0.00000 0.00620 0.00611 2.80667 R25 2.06107 0.00085 0.00000 0.00104 0.00075 2.06182 R26 2.66361 0.00317 0.00000 -0.00128 -0.00137 2.66223 R27 2.30594 0.00163 0.00000 -0.00036 -0.00036 2.30558 A1 2.09108 0.00064 0.00000 0.00232 0.00250 2.09358 A2 2.03914 -0.00051 0.00000 -0.00941 -0.00957 2.02957 A3 2.09567 -0.00010 0.00000 0.00074 0.00052 2.09619 A4 1.99495 -0.00105 0.00000 -0.00655 -0.00725 1.98770 A5 1.86740 0.00054 0.00000 -0.00234 -0.00225 1.86515 A6 1.91251 -0.00029 0.00000 0.01132 0.01098 1.92349 A7 1.90665 -0.00008 0.00000 -0.01171 -0.01133 1.89532 A8 1.94196 0.00053 0.00000 -0.00085 -0.00037 1.94159 A9 1.83171 0.00047 0.00000 0.01135 0.01128 1.84298 A10 1.97628 0.00151 0.00000 0.00040 -0.00009 1.97619 A11 1.91680 -0.00091 0.00000 -0.01615 -0.01574 1.90106 A12 1.91687 0.00112 0.00000 0.01300 0.01293 1.92979 A13 1.88711 -0.00056 0.00000 -0.01076 -0.01099 1.87612 A14 1.91469 -0.00142 0.00000 0.01141 0.01114 1.92583 A15 1.84746 0.00012 0.00000 0.00176 0.00206 1.84951 A16 2.09873 -0.00017 0.00000 -0.00199 -0.00192 2.09681 A17 2.02973 0.00008 0.00000 -0.00180 -0.00193 2.02780 A18 2.08365 0.00017 0.00000 0.01030 0.01024 2.09389 A19 2.06953 -0.00095 0.00000 -0.00422 -0.00455 2.06499 A20 2.10054 0.00096 0.00000 0.00933 0.00908 2.10961 A21 2.10915 -0.00019 0.00000 -0.00860 -0.00881 2.10034 A22 2.06693 -0.00039 0.00000 -0.00255 -0.00300 2.06392 A23 2.10486 0.00078 0.00000 0.00727 0.00655 2.11141 A24 2.10970 -0.00054 0.00000 -0.00827 -0.00894 2.10075 A25 1.72283 -0.00141 0.00000 0.00910 0.00658 1.72941 A26 1.76986 0.00054 0.00000 -0.01095 -0.01256 1.75729 A27 1.89651 -0.00090 0.00000 0.00523 0.00351 1.90002 A28 2.35872 0.00010 0.00000 -0.00348 -0.00284 2.35589 A29 2.02591 0.00104 0.00000 0.00012 0.00076 2.02668 A30 1.85789 0.00179 0.00000 0.00716 0.00641 1.86430 A31 2.14335 -0.00351 0.00000 -0.00982 -0.00898 2.13437 A32 2.15343 0.00145 0.00000 0.01693 0.01658 2.17001 A33 1.87484 0.00002 0.00000 -0.00156 -0.00235 1.87249 A34 2.16060 0.00169 0.00000 0.00851 0.00740 2.16799 A35 2.16091 -0.00240 0.00000 -0.02161 -0.02018 2.14073 A36 1.89147 -0.00037 0.00000 0.00803 0.00616 1.89763 A37 2.36122 0.00044 0.00000 -0.00627 -0.00538 2.35584 A38 2.02997 0.00001 0.00000 -0.00134 -0.00045 2.02952 A39 1.87814 0.00066 0.00000 0.00944 0.00681 1.88495 A40 1.73264 0.00265 0.00000 0.06992 0.06780 1.80044 A41 1.80211 0.00486 0.00000 0.02522 0.02163 1.82374 D1 -0.56972 -0.00091 0.00000 0.01540 0.01513 -0.55460 D2 1.54341 -0.00128 0.00000 -0.00519 -0.00516 1.53825 D3 -2.76293 -0.00058 0.00000 0.01235 0.01227 -2.75066 D4 2.92856 -0.00098 0.00000 0.03433 0.03410 2.96266 D5 -1.24149 -0.00135 0.00000 0.01374 0.01382 -1.22767 D6 0.73536 -0.00066 0.00000 0.03128 0.03125 0.76661 D7 0.54387 0.00094 0.00000 0.03098 0.03117 0.57504 D8 -2.65995 -0.00187 0.00000 -0.03388 -0.03392 -2.69388 D9 -2.96604 0.00093 0.00000 0.00938 0.00943 -2.95661 D10 0.11332 -0.00187 0.00000 -0.05549 -0.05566 0.05766 D11 0.04941 0.00033 0.00000 -0.04881 -0.04859 0.00082 D12 2.16074 0.00000 0.00000 -0.07392 -0.07367 2.08706 D13 -2.09756 0.00026 0.00000 -0.07361 -0.07295 -2.17052 D14 -2.04187 0.00039 0.00000 -0.03305 -0.03306 -2.07493 D15 0.06946 0.00005 0.00000 -0.05816 -0.05814 0.01132 D16 2.09434 0.00031 0.00000 -0.05785 -0.05742 2.03692 D17 2.22707 -0.00044 0.00000 -0.03938 -0.03978 2.18729 D18 -1.94479 -0.00078 0.00000 -0.06449 -0.06486 -2.00965 D19 0.08010 -0.00051 0.00000 -0.06418 -0.06415 0.01595 D20 0.71843 -0.00140 0.00000 -0.07352 -0.07316 0.64527 D21 -1.50483 -0.00021 0.00000 -0.07295 -0.07180 -1.57663 D22 2.71831 -0.00066 0.00000 -0.06522 -0.06471 2.65360 D23 0.51117 0.00020 0.00000 0.04606 0.04623 0.55740 D24 -3.02877 0.00046 0.00000 0.06582 0.06600 -2.96277 D25 -1.61685 0.00076 0.00000 0.07394 0.07376 -1.54309 D26 1.12639 0.00102 0.00000 0.09369 0.09354 1.21993 D27 2.65934 0.00167 0.00000 0.07172 0.07155 2.73089 D28 -0.88060 0.00193 0.00000 0.09147 0.09132 -0.78928 D29 1.64365 0.00096 0.00000 -0.06032 -0.06167 1.58198 D30 -0.53918 -0.00075 0.00000 -0.07770 -0.07868 -0.61786 D31 -2.57132 0.00054 0.00000 -0.07169 -0.07244 -2.64376 D32 -0.58664 0.00032 0.00000 -0.00155 -0.00162 -0.58826 D33 2.64973 0.00244 0.00000 0.04061 0.04078 2.69051 D34 2.96549 0.00007 0.00000 -0.01907 -0.01927 2.94622 D35 -0.08132 0.00219 0.00000 0.02308 0.02314 -0.05818 D36 0.04261 -0.00021 0.00000 -0.03609 -0.03597 0.00664 D37 -3.03658 0.00255 0.00000 0.02839 0.02814 -3.00844 D38 3.08893 -0.00227 0.00000 -0.07744 -0.07713 3.01180 D39 0.00975 0.00049 0.00000 -0.01297 -0.01302 -0.00327 D40 0.15793 0.00183 0.00000 0.13089 0.13104 0.28897 D41 -0.37243 -0.00187 0.00000 0.09555 0.09546 -0.27697 D42 -0.12315 0.00309 0.00000 0.06409 0.06400 -0.05915 D43 2.50870 0.00330 0.00000 0.09599 0.09585 2.60455 D44 3.09238 -0.00141 0.00000 0.03018 0.03022 3.12260 D45 -0.55896 -0.00119 0.00000 0.06208 0.06207 -0.49689 D46 0.20847 -0.00500 0.00000 -0.11212 -0.11211 0.09636 D47 -2.99115 -0.00150 0.00000 -0.08573 -0.08571 -3.07686 D48 -0.00755 -0.00012 0.00000 0.00752 0.00754 0.00000 D49 2.71082 -0.00240 0.00000 -0.03209 -0.03158 2.67924 D50 -2.63571 0.00148 0.00000 -0.01480 -0.01568 -2.65139 D51 0.08266 -0.00080 0.00000 -0.05441 -0.05481 0.02785 D52 2.42216 0.00413 0.00000 -0.04860 -0.04716 2.37500 D53 -1.31436 0.00410 0.00000 -0.01610 -0.01452 -1.32888 D54 0.13562 -0.00294 0.00000 -0.07644 -0.07649 0.05913 D55 -3.04368 -0.00005 0.00000 -0.06155 -0.06140 -3.10508 D56 -2.58265 -0.00189 0.00000 -0.04591 -0.04633 -2.62899 D57 0.52123 0.00100 0.00000 -0.03102 -0.03124 0.48999 D58 1.39476 -0.00350 0.00000 -0.09371 -0.09532 1.29943 D59 -2.23797 -0.00535 0.00000 -0.13326 -0.13457 -2.37255 D60 -0.21255 0.00482 0.00000 0.11618 0.11635 -0.09621 D61 2.95863 0.00254 0.00000 0.10466 0.10459 3.06323 Item Value Threshold Converged? Maximum Force 0.005662 0.000450 NO RMS Force 0.001876 0.000300 NO Maximum Displacement 0.341391 0.001800 NO RMS Displacement 0.065972 0.001200 NO Predicted change in Energy=-4.751223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293567 1.372048 0.303279 2 6 0 -2.396594 0.766136 -0.499007 3 6 0 -2.393049 -0.756515 -0.500927 4 6 0 -1.282862 -1.343269 0.304419 5 6 0 -0.813631 -0.680648 1.434533 6 6 0 -0.815389 0.716576 1.432070 7 1 0 -3.362543 -1.124756 -0.060187 8 1 0 -3.364155 1.122451 -0.045728 9 1 0 -2.384895 1.173447 -1.542622 10 1 0 -1.150326 2.459051 0.193181 11 1 0 -1.125924 -2.428530 0.197887 12 1 0 -0.332388 -1.234739 2.255219 13 1 0 -0.338534 1.274940 2.251843 14 1 0 -2.362522 -1.151028 -1.556055 15 6 0 1.417256 -1.162007 -0.252794 16 6 0 0.255973 -0.712428 -1.067608 17 6 0 0.270200 0.695385 -1.055037 18 6 0 1.435073 1.117654 -0.236097 19 8 0 2.146097 -0.030553 0.164853 20 1 0 -0.155300 -1.314163 -1.873983 21 1 0 -0.153033 1.320291 -1.842942 22 8 0 1.891989 2.189653 0.125290 23 8 0 1.868394 -2.245447 0.082122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492468 0.000000 3 C 2.527130 1.522657 0.000000 4 C 2.715338 2.517039 1.491770 0.000000 5 C 2.392412 2.887479 2.499265 1.391547 0.000000 6 C 1.390132 2.496342 2.897496 2.394386 1.397227 7 H 3.262943 2.168200 1.126841 2.122677 2.988038 8 H 2.114577 1.126320 2.163508 3.245637 3.456518 9 H 2.153553 1.120344 2.193159 3.310573 3.843175 10 H 1.101914 2.213203 3.516534 3.806255 3.392938 11 H 3.805733 3.508013 2.211239 1.101712 2.163773 12 H 3.395478 3.981232 3.474387 2.172740 1.100970 13 H 2.172192 3.472990 3.990687 3.396944 2.172104 14 H 3.311450 2.189528 1.126884 2.159626 3.400579 15 C 3.752228 4.280631 3.839845 2.762965 2.838245 16 C 2.936911 3.089591 2.709315 2.156023 2.721355 17 C 2.179051 2.725062 3.083496 2.901075 3.044030 18 C 2.793048 3.856728 4.270499 3.706140 3.328898 19 O 3.717223 4.659556 4.644796 3.674298 3.285529 20 H 3.640309 3.352850 2.683984 2.453096 3.432349 21 H 2.431001 2.673353 3.336435 3.603086 3.896408 22 O 3.293620 4.561588 5.237710 4.753242 4.156095 23 O 4.809696 5.253329 4.551567 3.285385 3.386867 6 7 8 9 10 6 C 0.000000 7 H 3.479271 0.000000 8 H 2.974026 2.247254 0.000000 9 H 3.394241 2.904332 1.789481 0.000000 10 H 2.164081 4.219214 2.597039 2.487961 0.000000 11 H 3.392835 2.601709 4.204580 4.193878 4.887644 12 H 2.172210 3.815107 4.476864 4.943252 4.308725 13 H 1.100540 4.499850 3.802166 4.312291 2.509823 14 H 3.848435 1.799542 2.907415 2.324622 4.190694 15 C 3.369353 4.783822 5.303161 4.644819 4.461326 16 C 3.072174 3.778699 4.185254 3.279687 3.691279 17 C 2.713789 4.183235 3.796001 2.741497 2.585819 18 C 2.829880 5.298723 4.803004 4.037607 2.944132 19 O 3.306726 5.620768 5.633528 4.989486 4.131022 20 H 3.935683 3.689463 4.424517 3.356947 4.415924 21 H 3.395422 4.411057 3.685163 2.256759 2.537156 22 O 3.347764 6.215289 5.366118 4.701738 3.054975 23 O 4.218842 5.351533 6.224038 5.693777 5.590823 11 12 13 14 15 11 H 0.000000 12 H 2.507479 0.000000 13 H 4.307483 2.509689 0.000000 14 H 2.497498 4.319058 4.947922 0.000000 15 C 2.876622 3.058868 3.910846 3.998166 0.000000 16 C 2.540891 3.414697 3.914310 2.699531 1.488160 17 C 3.643875 3.878954 3.412022 3.254457 2.325777 18 C 4.395733 3.855428 3.059455 4.616377 2.279793 19 O 4.056786 3.458697 3.497604 4.954254 1.409194 20 H 2.544911 4.133761 4.874368 2.235960 2.263700 21 H 4.377803 4.832729 4.099235 3.327397 3.340087 22 O 5.517308 4.605531 3.214679 5.664622 3.406163 23 O 3.002143 3.253817 4.687360 4.667122 1.220465 16 17 18 19 20 16 C 0.000000 17 C 1.407941 0.000000 18 C 2.330426 1.485228 0.000000 19 O 2.357219 2.352469 1.408793 0.000000 20 H 1.086956 2.211336 3.335520 3.331807 0.000000 21 H 2.213679 1.091067 2.268279 3.337966 2.634638 22 O 3.538591 2.501241 1.220063 2.235051 4.523849 23 O 2.504382 3.534947 3.405801 2.233767 2.964621 21 22 23 21 H 0.000000 22 O 2.968474 0.000000 23 O 4.528413 4.435373 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309797 -1.354210 0.283486 2 6 0 2.401151 -0.712293 -0.506670 3 6 0 2.364816 0.809775 -0.484947 4 6 0 1.240609 1.359902 0.326777 5 6 0 0.783453 0.669816 1.445345 6 6 0 0.815310 -0.726838 1.421183 7 1 0 3.325253 1.191867 -0.036239 8 1 0 3.375236 -1.054738 -0.056684 9 1 0 2.400357 -1.103451 -1.556511 10 1 0 1.190226 -2.442194 0.156176 11 1 0 1.060551 2.443065 0.236742 12 1 0 0.288715 1.200577 2.273393 13 1 0 0.348920 -1.308032 2.231049 14 1 0 2.327952 1.219932 -1.533889 15 6 0 -1.453836 1.129323 -0.239595 16 6 0 -0.281480 0.717569 -1.058534 17 6 0 -0.265407 -0.690250 -1.067866 18 6 0 -1.422584 -1.150179 -0.258352 19 8 0 -2.158990 -0.023912 0.158694 20 1 0 0.118382 1.340499 -1.854487 21 1 0 0.172793 -1.293559 -1.864375 22 8 0 -1.857041 -2.237255 0.085253 23 8 0 -1.928888 2.197461 0.111037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2540843 0.8777654 0.6638796 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9166249929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.012991 -0.005189 -0.003234 Ang= -1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501463290004E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9989 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 -0.001553418 -0.001004517 -0.003663782 2 6 -0.001158768 0.001729891 0.002513556 3 6 0.000421615 -0.000302681 -0.001518427 4 6 -0.001688401 -0.001431404 -0.003612926 5 6 -0.001431829 -0.000557590 0.001919948 6 6 -0.002010797 -0.000183202 0.002435233 7 1 0.000390896 0.000082492 0.000085030 8 1 -0.000820661 0.000200489 0.000529309 9 1 0.001327605 -0.001568210 -0.001492665 10 1 0.000341269 -0.000001624 -0.000352862 11 1 -0.000343895 -0.000795930 0.000369033 12 1 0.001086963 0.000038761 -0.000892417 13 1 0.001412885 0.000102691 -0.000766426 14 1 0.000620046 0.001838066 0.002676518 15 6 0.004745451 -0.001534752 -0.005784129 16 6 0.001500356 0.004895093 0.005296476 17 6 -0.002982054 -0.000920828 -0.000167724 18 6 0.002951347 0.000661050 -0.004513353 19 8 -0.001975833 -0.000322922 0.005556505 20 1 -0.001871119 -0.005054208 -0.000430833 21 1 0.000476115 0.003364334 0.001019959 22 8 0.000861102 0.001247976 0.000313535 23 8 -0.000298876 -0.000482972 0.000480442 ------------------------------------------------------------------- Cartesian Forces: Max 0.005784129 RMS 0.002153039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005155743 RMS 0.001377796 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04385 0.00072 0.00916 0.01017 0.01402 Eigenvalues --- 0.01508 0.01580 0.01672 0.01722 0.01897 Eigenvalues --- 0.02023 0.02145 0.02244 0.02573 0.02781 Eigenvalues --- 0.03159 0.03441 0.04005 0.05136 0.05475 Eigenvalues --- 0.05893 0.06335 0.07227 0.07805 0.08387 Eigenvalues --- 0.12584 0.12932 0.14436 0.14612 0.14866 Eigenvalues --- 0.15817 0.15902 0.16737 0.20084 0.21198 Eigenvalues --- 0.21420 0.24439 0.24939 0.24999 0.25816 Eigenvalues --- 0.27852 0.30852 0.30869 0.30939 0.31027 Eigenvalues --- 0.31347 0.32834 0.33327 0.33431 0.33459 Eigenvalues --- 0.33559 0.33576 0.33586 0.34515 0.38974 Eigenvalues --- 0.40415 0.41148 0.42946 0.47333 0.49050 Eigenvalues --- 0.52584 0.95774 0.95777 Eigenvectors required to have negative eigenvalues: R13 R4 D41 D43 D56 1 -0.52290 -0.51854 0.18031 -0.16303 0.16135 D50 D49 D25 D57 D53 1 0.15272 -0.14856 0.14442 0.14418 -0.14184 RFO step: Lambda0=1.250278941D-04 Lambda=-2.62361761D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04381595 RMS(Int)= 0.00105328 Iteration 2 RMS(Cart)= 0.00150946 RMS(Int)= 0.00033342 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00033342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82035 -0.00290 0.00000 -0.00499 -0.00494 2.81541 R2 2.62697 0.00173 0.00000 0.00621 0.00614 2.63311 R3 2.08232 0.00008 0.00000 0.00077 0.00077 2.08309 R4 4.11781 -0.00007 0.00000 -0.04190 -0.04219 4.07562 R5 2.87740 0.00042 0.00000 -0.00088 -0.00067 2.87673 R6 2.12844 0.00098 0.00000 0.00227 0.00227 2.13071 R7 2.11714 0.00063 0.00000 0.00015 0.00034 2.11748 R8 2.81904 -0.00262 0.00000 -0.00616 -0.00612 2.81292 R9 2.12942 -0.00033 0.00000 0.00029 0.00029 2.12971 R10 2.12950 -0.00464 0.00000 -0.01311 -0.01331 2.11619 R11 2.62964 0.00079 0.00000 0.00285 0.00285 2.63249 R12 2.08193 0.00070 0.00000 0.00163 0.00163 2.08356 R13 4.07429 0.00191 0.00000 -0.00538 -0.00485 4.06944 R14 2.64038 0.00091 0.00000 0.00002 -0.00006 2.64032 R15 2.08053 -0.00021 0.00000 -0.00072 -0.00072 2.07981 R16 2.07972 0.00009 0.00000 -0.00002 -0.00002 2.07970 R17 4.26466 0.00121 0.00000 -0.01765 -0.01750 4.24715 R18 4.22535 0.00064 0.00000 -0.00040 -0.00072 4.22463 R19 2.81221 0.00116 0.00000 0.00157 0.00153 2.81374 R20 2.66299 0.00108 0.00000 0.00059 0.00057 2.66356 R21 2.30635 0.00045 0.00000 0.00036 0.00036 2.30671 R22 2.66062 0.00070 0.00000 0.00615 0.00602 2.66665 R23 2.05405 0.00516 0.00000 0.01376 0.01372 2.06777 R24 2.80667 0.00191 0.00000 0.00542 0.00546 2.81214 R25 2.06182 0.00106 0.00000 0.00536 0.00526 2.06708 R26 2.66223 0.00181 0.00000 0.00031 0.00033 2.66257 R27 2.30558 0.00151 0.00000 0.00096 0.00096 2.30655 A1 2.09358 0.00009 0.00000 -0.00339 -0.00333 2.09025 A2 2.02957 0.00001 0.00000 -0.00219 -0.00228 2.02729 A3 2.09619 0.00005 0.00000 0.00041 0.00034 2.09653 A4 1.98770 -0.00069 0.00000 -0.00719 -0.00741 1.98029 A5 1.86515 0.00096 0.00000 0.01273 0.01270 1.87785 A6 1.92349 -0.00070 0.00000 -0.00853 -0.00905 1.91444 A7 1.89532 -0.00010 0.00000 0.00795 0.00806 1.90338 A8 1.94159 0.00021 0.00000 -0.01403 -0.01394 1.92765 A9 1.84298 0.00046 0.00000 0.01219 0.01234 1.85532 A10 1.97619 0.00178 0.00000 0.00179 0.00137 1.97755 A11 1.90106 -0.00052 0.00000 0.00398 0.00404 1.90510 A12 1.92979 0.00138 0.00000 0.00001 0.00025 1.93005 A13 1.87612 -0.00001 0.00000 0.00576 0.00599 1.88211 A14 1.92583 -0.00316 0.00000 -0.01943 -0.01956 1.90627 A15 1.84951 0.00044 0.00000 0.00898 0.00885 1.85837 A16 2.09681 -0.00088 0.00000 -0.01129 -0.01151 2.08530 A17 2.02780 0.00067 0.00000 0.00016 0.00007 2.02787 A18 2.09389 0.00011 0.00000 0.00001 -0.00021 2.09368 A19 2.06499 -0.00034 0.00000 -0.00576 -0.00586 2.05912 A20 2.10961 -0.00014 0.00000 0.00116 0.00106 2.11067 A21 2.10034 0.00039 0.00000 0.00151 0.00144 2.10177 A22 2.06392 -0.00012 0.00000 -0.00442 -0.00466 2.05926 A23 2.11141 -0.00016 0.00000 0.00002 -0.00010 2.11131 A24 2.10075 0.00016 0.00000 0.00064 0.00051 2.10126 A25 1.72941 0.00139 0.00000 0.00703 0.00615 1.73556 A26 1.75729 -0.00127 0.00000 -0.01597 -0.01639 1.74090 A27 1.90002 -0.00057 0.00000 0.00339 0.00203 1.90205 A28 2.35589 0.00010 0.00000 -0.00165 -0.00178 2.35411 A29 2.02668 0.00053 0.00000 0.00024 0.00010 2.02678 A30 1.86430 0.00114 0.00000 0.00203 0.00161 1.86591 A31 2.13437 -0.00127 0.00000 -0.02035 -0.02003 2.11435 A32 2.17001 -0.00031 0.00000 0.00406 0.00361 2.17362 A33 1.87249 -0.00066 0.00000 -0.00329 -0.00365 1.86884 A34 2.16799 0.00170 0.00000 0.01667 0.01602 2.18402 A35 2.14073 -0.00114 0.00000 -0.02176 -0.02084 2.11989 A36 1.89763 0.00000 0.00000 0.00422 0.00345 1.90108 A37 2.35584 0.00025 0.00000 -0.00220 -0.00196 2.35388 A38 2.02952 -0.00022 0.00000 -0.00155 -0.00131 2.02821 A39 1.88495 0.00035 0.00000 0.00262 0.00149 1.88644 A40 1.80044 0.00389 0.00000 0.05119 0.05102 1.85147 A41 1.82374 0.00131 0.00000 0.01837 0.01662 1.84036 D1 -0.55460 -0.00011 0.00000 -0.00956 -0.00946 -0.56405 D2 1.53825 0.00000 0.00000 0.00475 0.00484 1.54310 D3 -2.75066 0.00071 0.00000 0.02172 0.02169 -2.72897 D4 2.96266 -0.00053 0.00000 0.00491 0.00497 2.96763 D5 -1.22767 -0.00042 0.00000 0.01922 0.01926 -1.20841 D6 0.76661 0.00029 0.00000 0.03619 0.03611 0.80271 D7 0.57504 0.00023 0.00000 0.02857 0.02855 0.60359 D8 -2.69388 -0.00085 0.00000 -0.00492 -0.00489 -2.69877 D9 -2.95661 0.00066 0.00000 0.01294 0.01294 -2.94366 D10 0.05766 -0.00042 0.00000 -0.02054 -0.02050 0.03717 D11 0.00082 -0.00018 0.00000 -0.02595 -0.02616 -0.02534 D12 2.08706 0.00058 0.00000 -0.01482 -0.01489 2.07217 D13 -2.17052 0.00159 0.00000 -0.00163 -0.00163 -2.17215 D14 -2.07493 -0.00088 0.00000 -0.04299 -0.04310 -2.11803 D15 0.01132 -0.00012 0.00000 -0.03186 -0.03183 -0.02051 D16 2.03692 0.00089 0.00000 -0.01867 -0.01857 2.01835 D17 2.18729 -0.00150 0.00000 -0.05460 -0.05491 2.13238 D18 -2.00965 -0.00074 0.00000 -0.04347 -0.04364 -2.05329 D19 0.01595 0.00027 0.00000 -0.03028 -0.03038 -0.01443 D20 0.64527 -0.00212 0.00000 -0.07548 -0.07505 0.57022 D21 -1.57663 -0.00083 0.00000 -0.04882 -0.04847 -1.62510 D22 2.65360 -0.00108 0.00000 -0.05815 -0.05795 2.59565 D23 0.55740 0.00026 0.00000 0.04727 0.04737 0.60477 D24 -2.96277 0.00003 0.00000 0.01624 0.01632 -2.94645 D25 -1.54309 -0.00017 0.00000 0.03727 0.03732 -1.50577 D26 1.21993 -0.00041 0.00000 0.00624 0.00627 1.22620 D27 2.73089 0.00095 0.00000 0.03354 0.03375 2.76464 D28 -0.78928 0.00072 0.00000 0.00251 0.00271 -0.78657 D29 1.58198 -0.00005 0.00000 -0.02204 -0.02216 1.55982 D30 -0.61786 -0.00104 0.00000 -0.01011 -0.01000 -0.62786 D31 -2.64376 0.00030 0.00000 -0.01214 -0.01206 -2.65582 D32 -0.58826 0.00031 0.00000 -0.02965 -0.02949 -0.61775 D33 2.69051 0.00104 0.00000 -0.00422 -0.00415 2.68637 D34 2.94622 0.00044 0.00000 0.00265 0.00281 2.94903 D35 -0.05818 0.00118 0.00000 0.02807 0.02815 -0.03004 D36 0.00664 0.00009 0.00000 -0.00669 -0.00666 -0.00002 D37 -3.00844 0.00119 0.00000 0.02663 0.02662 -2.98181 D38 3.01180 -0.00068 0.00000 -0.03200 -0.03189 2.97991 D39 -0.00327 0.00041 0.00000 0.00132 0.00139 -0.00189 D40 0.28897 -0.00190 0.00000 0.08292 0.08358 0.37254 D41 -0.27697 -0.00369 0.00000 0.01788 0.01797 -0.25900 D42 -0.05915 0.00176 0.00000 0.06859 0.06855 0.00940 D43 2.60455 0.00091 0.00000 0.04336 0.04328 2.64783 D44 3.12260 -0.00036 0.00000 0.00249 0.00254 3.12513 D45 -0.49689 -0.00121 0.00000 -0.02275 -0.02273 -0.51962 D46 0.09636 -0.00252 0.00000 -0.08712 -0.08709 0.00927 D47 -3.07686 -0.00086 0.00000 -0.03512 -0.03505 -3.11191 D48 0.00000 -0.00034 0.00000 -0.02322 -0.02315 -0.02315 D49 2.67924 -0.00097 0.00000 -0.04793 -0.04764 2.63159 D50 -2.65139 0.00085 0.00000 0.01112 0.01141 -2.63998 D51 0.02785 0.00022 0.00000 -0.01359 -0.01308 0.01477 D52 2.37500 0.00344 0.00000 0.04116 0.04199 2.41699 D53 -1.32888 0.00275 0.00000 0.00910 0.00981 -1.31907 D54 0.05913 -0.00119 0.00000 -0.02937 -0.02943 0.02970 D55 -3.10508 0.00034 0.00000 -0.00209 -0.00203 -3.10711 D56 -2.62899 -0.00149 0.00000 -0.01753 -0.01778 -2.64676 D57 0.48999 0.00004 0.00000 0.00975 0.00962 0.49961 D58 1.29943 -0.00315 0.00000 -0.07984 -0.07982 1.21961 D59 -2.37255 -0.00358 0.00000 -0.10134 -0.10132 -2.47386 D60 -0.09621 0.00226 0.00000 0.07243 0.07247 -0.02374 D61 3.06323 0.00105 0.00000 0.05094 0.05085 3.11407 Item Value Threshold Converged? Maximum Force 0.005156 0.000450 NO RMS Force 0.001378 0.000300 NO Maximum Displacement 0.166760 0.001800 NO RMS Displacement 0.043257 0.001200 NO Predicted change in Energy=-1.374495D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313330 1.360336 0.285844 2 6 0 -2.418819 0.758437 -0.511194 3 6 0 -2.424680 -0.763652 -0.486567 4 6 0 -1.303325 -1.344213 0.301622 5 6 0 -0.851716 -0.682420 1.441218 6 6 0 -0.856859 0.714743 1.433169 7 1 0 -3.390178 -1.122362 -0.029117 8 1 0 -3.391569 1.137254 -0.085092 9 1 0 -2.370669 1.132668 -1.566280 10 1 0 -1.161453 2.445337 0.164107 11 1 0 -1.146536 -2.430586 0.197312 12 1 0 -0.362010 -1.233234 2.258585 13 1 0 -0.372669 1.278011 2.245238 14 1 0 -2.394741 -1.174375 -1.527935 15 6 0 1.476904 -1.159469 -0.296712 16 6 0 0.263945 -0.695810 -1.025257 17 6 0 0.288164 0.714986 -1.006521 18 6 0 1.496962 1.121139 -0.239484 19 8 0 2.197840 -0.035711 0.155055 20 1 0 -0.182108 -1.298099 -1.822497 21 1 0 -0.144672 1.362284 -1.774745 22 8 0 1.980235 2.187822 0.104658 23 8 0 1.941557 -2.249536 -0.003700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489852 0.000000 3 C 2.518540 1.522300 0.000000 4 C 2.704614 2.515180 1.488533 0.000000 5 C 2.391825 2.888562 2.489412 1.393055 0.000000 6 C 1.393380 2.494428 2.886018 2.391449 1.397195 7 H 3.252121 2.171023 1.126996 2.124515 2.966349 8 H 2.122837 1.127523 2.170138 3.266189 3.477311 9 H 2.144799 1.120524 2.182826 3.280735 3.827115 10 H 1.102322 2.209668 3.509520 3.794698 3.392612 11 H 3.795622 3.505788 2.209075 1.102574 2.165712 12 H 3.394602 3.983578 3.465685 2.174418 1.100589 13 H 2.175050 3.471974 3.980188 3.394087 2.172377 14 H 3.299092 2.184057 1.119838 2.137127 3.382132 15 C 3.804497 4.347531 3.926204 2.849879 2.944562 16 C 2.904224 3.094562 2.742899 2.153456 2.707098 17 C 2.156725 2.752270 3.133089 2.912795 3.040312 18 C 2.868959 3.941918 4.358069 3.769929 3.404977 19 O 3.780790 4.731606 4.723269 3.740564 3.372275 20 H 3.576596 3.309340 2.664484 2.402319 3.388108 21 H 2.368923 2.670756 3.373047 3.602625 3.875970 22 O 3.400754 4.666271 5.335168 4.826575 4.247896 23 O 4.869220 5.321497 4.637353 3.382616 3.513690 6 7 8 9 10 6 C 0.000000 7 H 3.454120 0.000000 8 H 2.984692 2.260309 0.000000 9 H 3.385701 2.913319 1.798937 0.000000 10 H 2.167545 4.211060 2.597422 2.485868 0.000000 11 H 3.391807 2.607039 4.224856 4.159992 4.876059 12 H 2.172741 3.796798 4.504472 4.925627 4.307881 13 H 1.100531 4.476589 3.816282 4.305902 2.513153 14 H 3.834317 1.800016 2.901567 2.307488 4.181665 15 C 3.457109 4.874575 5.387184 4.655053 4.490870 16 C 3.047904 3.811411 4.196048 3.252265 3.648719 17 C 2.695025 4.226271 3.816775 2.749033 2.542808 18 C 2.916058 5.381606 4.890995 4.088898 2.997258 19 O 3.395282 5.695672 5.716207 5.019899 4.176187 20 H 3.886667 3.679512 4.387500 3.280865 4.349601 21 H 3.349213 4.444546 3.667139 2.247497 2.442539 22 O 3.461791 6.310035 5.476858 4.778676 3.152785 23 O 4.322346 5.449640 6.318165 5.698794 5.630157 11 12 13 14 15 11 H 0.000000 12 H 2.509578 0.000000 13 H 4.306573 2.511304 0.000000 14 H 2.472358 4.298046 4.933539 0.000000 15 C 2.956728 3.149062 3.977907 4.062730 0.000000 16 C 2.548250 3.385892 3.872646 2.747785 1.488969 17 C 3.660902 3.857358 3.365655 3.322580 2.330347 18 C 4.449002 3.903742 3.113514 4.698387 2.281414 19 O 4.113644 3.523029 3.564022 5.022033 1.409494 20 H 2.508441 4.085561 4.818623 2.235580 2.258221 21 H 4.390741 4.801219 4.027325 3.399760 3.342653 22 O 5.578080 4.672166 3.308473 5.754141 3.408635 23 O 3.099920 3.384853 4.780895 4.720460 1.220657 16 17 18 19 20 16 C 0.000000 17 C 1.411128 0.000000 18 C 2.332182 1.488119 0.000000 19 O 2.359834 2.357895 1.408969 0.000000 20 H 1.094215 2.222495 3.343339 3.341929 0.000000 21 H 2.228104 1.093851 2.260562 3.341539 2.661075 22 O 3.540860 2.503411 1.220573 2.234724 4.532251 23 O 2.504402 3.539456 3.408036 2.234257 2.953508 21 22 23 21 H 0.000000 22 O 2.954471 0.000000 23 O 4.531467 4.438849 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334958 -1.356202 0.244080 2 6 0 2.423505 -0.722570 -0.551680 3 6 0 2.411432 0.798503 -0.491785 4 6 0 1.292752 1.346937 0.322773 5 6 0 0.862821 0.653538 1.451913 6 6 0 0.884601 -0.742899 1.411362 7 1 0 3.377989 1.158362 -0.037487 8 1 0 3.405771 -1.099173 -0.145930 9 1 0 2.367172 -1.072915 -1.614534 10 1 0 1.194636 -2.439884 0.098970 11 1 0 1.121721 2.433426 0.245564 12 1 0 0.376407 1.179302 2.287539 13 1 0 0.416982 -1.330648 2.215757 14 1 0 2.364069 1.232751 -1.522912 15 6 0 -1.492052 1.142001 -0.247034 16 6 0 -0.282464 0.710174 -1.000329 17 6 0 -0.289557 -0.700869 -1.014075 18 6 0 -1.484104 -1.139395 -0.242549 19 8 0 -2.193998 -0.000631 0.186942 20 1 0 0.146735 1.336121 -1.788546 21 1 0 0.141741 -1.324914 -1.802148 22 8 0 -1.950398 -2.219576 0.082376 23 8 0 -1.966175 2.219241 0.076642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2629707 0.8463338 0.6434107 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8485765377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000899 -0.005400 0.004711 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.510668108379E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9989 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 0.002019136 0.001710310 -0.001168040 2 6 -0.000710091 0.000342336 -0.000062162 3 6 -0.000037164 0.000287901 -0.001030335 4 6 0.001946077 -0.002803534 -0.000935285 5 6 0.001357070 0.003653203 0.003140369 6 6 0.000497145 -0.003347298 0.002642811 7 1 0.000766658 0.000190876 0.000002723 8 1 0.000826591 -0.000269763 -0.000079334 9 1 -0.000121951 -0.000507103 -0.001541396 10 1 -0.000336928 0.000324639 0.000647002 11 1 0.000117588 -0.000141028 0.000101126 12 1 0.000290444 0.000055727 -0.000322478 13 1 0.000246196 0.000097151 -0.000353154 14 1 -0.000970494 0.000676802 -0.002320343 15 6 -0.002122824 -0.000155673 0.002771978 16 6 -0.001382284 -0.000800641 -0.001414442 17 6 -0.005219064 0.001139986 0.000783986 18 6 -0.000572315 -0.000036376 -0.000050066 19 8 -0.000184756 -0.000094414 0.000217691 20 1 0.000788394 -0.001241282 0.001089152 21 1 0.001977284 0.000698178 -0.000069508 22 8 0.000347243 -0.000114298 -0.000681976 23 8 0.000478044 0.000334301 -0.001368319 ------------------------------------------------------------------- Cartesian Forces: Max 0.005219064 RMS 0.001398416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003887541 RMS 0.001060907 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05092 -0.00491 0.01005 0.01313 0.01351 Eigenvalues --- 0.01456 0.01640 0.01694 0.01905 0.01983 Eigenvalues --- 0.02129 0.02173 0.02427 0.02540 0.02801 Eigenvalues --- 0.03218 0.03454 0.04027 0.05045 0.05498 Eigenvalues --- 0.06024 0.07075 0.07225 0.07911 0.08355 Eigenvalues --- 0.12385 0.12803 0.14405 0.14606 0.14864 Eigenvalues --- 0.15729 0.15828 0.16674 0.19938 0.21112 Eigenvalues --- 0.21374 0.24462 0.24938 0.25006 0.25783 Eigenvalues --- 0.27911 0.30816 0.30853 0.30870 0.31028 Eigenvalues --- 0.31358 0.32830 0.33292 0.33431 0.33439 Eigenvalues --- 0.33575 0.33581 0.33660 0.34868 0.38930 Eigenvalues --- 0.40393 0.41060 0.42968 0.47310 0.48926 Eigenvalues --- 0.52478 0.95775 0.95778 Eigenvectors required to have negative eigenvalues: R13 R4 D41 D53 D23 1 -0.52365 -0.50028 0.20572 -0.18927 0.15527 D25 D49 D50 D27 D32 1 0.15161 -0.14297 0.13671 0.13073 -0.12867 RFO step: Lambda0=2.237022251D-04 Lambda=-5.40915603D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07446769 RMS(Int)= 0.00443696 Iteration 2 RMS(Cart)= 0.01129240 RMS(Int)= 0.00160226 Iteration 3 RMS(Cart)= 0.00007981 RMS(Int)= 0.00160178 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00160178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81541 0.00285 0.00000 0.01807 0.01752 2.83293 R2 2.63311 0.00298 0.00000 0.00324 0.00312 2.63623 R3 2.08309 0.00020 0.00000 0.00092 0.00092 2.08401 R4 4.07562 -0.00206 0.00000 0.03601 0.03803 4.11365 R5 2.87673 0.00062 0.00000 0.01234 0.01255 2.88927 R6 2.13071 -0.00083 0.00000 -0.00724 -0.00724 2.12347 R7 2.11748 0.00232 0.00000 0.02279 0.02239 2.13987 R8 2.81292 0.00372 0.00000 0.02003 0.02050 2.83342 R9 2.12971 -0.00072 0.00000 -0.00475 -0.00475 2.12496 R10 2.11619 0.00231 0.00000 0.01509 0.01431 2.13050 R11 2.63249 0.00376 0.00000 0.00127 0.00164 2.63413 R12 2.08356 0.00015 0.00000 0.00029 0.00029 2.08385 R13 4.06944 -0.00265 0.00000 0.07260 0.07353 4.14298 R14 2.64032 -0.00159 0.00000 0.00822 0.00846 2.64877 R15 2.07981 -0.00014 0.00000 -0.00013 -0.00013 2.07969 R16 2.07970 -0.00010 0.00000 0.00061 0.00061 2.08032 R17 4.24715 -0.00106 0.00000 -0.14610 -0.14599 4.10116 R18 4.22463 -0.00117 0.00000 -0.07868 -0.08088 4.14376 R19 2.81374 -0.00073 0.00000 -0.00779 -0.00730 2.80645 R20 2.66356 -0.00040 0.00000 -0.00233 -0.00271 2.66085 R21 2.30671 -0.00045 0.00000 -0.00038 -0.00038 2.30633 R22 2.66665 0.00129 0.00000 -0.01552 -0.01529 2.65136 R23 2.06777 -0.00134 0.00000 -0.00804 -0.00849 2.05927 R24 2.81214 -0.00041 0.00000 0.00081 0.00071 2.81284 R25 2.06708 -0.00163 0.00000 -0.01719 -0.01744 2.04964 R26 2.66257 -0.00019 0.00000 -0.00316 -0.00386 2.65871 R27 2.30655 -0.00015 0.00000 -0.00016 -0.00016 2.30639 A1 2.09025 0.00013 0.00000 0.01891 0.01692 2.10717 A2 2.02729 0.00020 0.00000 -0.00232 -0.00122 2.02607 A3 2.09653 -0.00035 0.00000 -0.00847 -0.00789 2.08864 A4 1.98029 -0.00003 0.00000 0.00442 0.00303 1.98332 A5 1.87785 -0.00057 0.00000 -0.00654 -0.00513 1.87272 A6 1.91444 0.00169 0.00000 0.04315 0.04103 1.95548 A7 1.90338 -0.00009 0.00000 0.00901 0.00833 1.91171 A8 1.92765 -0.00091 0.00000 -0.04774 -0.04541 1.88225 A9 1.85532 -0.00009 0.00000 -0.00182 -0.00143 1.85389 A10 1.97755 -0.00008 0.00000 0.00988 0.00800 1.98556 A11 1.90510 -0.00016 0.00000 0.00051 0.00084 1.90594 A12 1.93005 -0.00041 0.00000 -0.01808 -0.01760 1.91245 A13 1.88211 -0.00053 0.00000 -0.01996 -0.01893 1.86318 A14 1.90627 0.00145 0.00000 0.02889 0.02979 1.93606 A15 1.85837 -0.00030 0.00000 -0.00215 -0.00305 1.85532 A16 2.08530 -0.00018 0.00000 0.00041 -0.00013 2.08517 A17 2.02787 0.00037 0.00000 0.00903 0.00913 2.03700 A18 2.09368 -0.00008 0.00000 0.00057 0.00067 2.09434 A19 2.05912 0.00015 0.00000 0.00922 0.00881 2.06794 A20 2.11067 -0.00016 0.00000 -0.00459 -0.00435 2.10632 A21 2.10177 0.00001 0.00000 -0.00345 -0.00327 2.09850 A22 2.05926 0.00044 0.00000 0.01538 0.01452 2.07377 A23 2.11131 -0.00046 0.00000 -0.01095 -0.01060 2.10071 A24 2.10126 0.00001 0.00000 -0.00446 -0.00391 2.09735 A25 1.73556 0.00044 0.00000 0.04823 0.03845 1.77401 A26 1.74090 -0.00061 0.00000 -0.02421 -0.02375 1.71715 A27 1.90205 0.00024 0.00000 -0.00054 -0.00051 1.90154 A28 2.35411 -0.00023 0.00000 -0.00167 -0.00214 2.35197 A29 2.02678 0.00002 0.00000 0.00316 0.00267 2.02945 A30 1.86591 0.00001 0.00000 0.00854 0.00752 1.87342 A31 2.11435 -0.00064 0.00000 0.00848 0.00331 2.11766 A32 2.17362 0.00080 0.00000 0.04978 0.04675 2.22037 A33 1.86884 -0.00058 0.00000 -0.00663 -0.00689 1.86195 A34 2.18402 0.00145 0.00000 0.05599 0.05499 2.23901 A35 2.11989 -0.00109 0.00000 -0.02645 -0.02610 2.09380 A36 1.90108 0.00041 0.00000 0.00597 0.00538 1.90646 A37 2.35388 -0.00019 0.00000 -0.00484 -0.00455 2.34933 A38 2.02821 -0.00022 0.00000 -0.00116 -0.00087 2.02735 A39 1.88644 -0.00007 0.00000 -0.00552 -0.00682 1.87962 A40 1.85147 -0.00282 0.00000 0.02433 0.02539 1.87686 A41 1.84036 -0.00389 0.00000 -0.07874 -0.08302 1.75735 D1 -0.56405 0.00037 0.00000 0.12332 0.12343 -0.44063 D2 1.54310 -0.00017 0.00000 0.13289 0.13224 1.67533 D3 -2.72897 0.00029 0.00000 0.14958 0.14943 -2.57954 D4 2.96763 0.00049 0.00000 0.10356 0.10353 3.07116 D5 -1.20841 -0.00005 0.00000 0.11313 0.11234 -1.09607 D6 0.80271 0.00042 0.00000 0.12982 0.12953 0.93224 D7 0.60359 -0.00018 0.00000 -0.05636 -0.05734 0.54625 D8 -2.69877 -0.00028 0.00000 -0.05697 -0.05758 -2.75635 D9 -2.94366 -0.00018 0.00000 -0.03411 -0.03497 -2.97863 D10 0.03717 -0.00028 0.00000 -0.03471 -0.03521 0.00195 D11 -0.02534 -0.00001 0.00000 -0.09500 -0.09506 -0.12040 D12 2.07217 -0.00084 0.00000 -0.11353 -0.11330 1.95887 D13 -2.17215 -0.00154 0.00000 -0.12632 -0.12652 -2.29867 D14 -2.11803 0.00080 0.00000 -0.09587 -0.09638 -2.21440 D15 -0.02051 -0.00002 0.00000 -0.11441 -0.11462 -0.13513 D16 2.01835 -0.00072 0.00000 -0.12719 -0.12784 1.89051 D17 2.13238 0.00149 0.00000 -0.07170 -0.07400 2.05838 D18 -2.05329 0.00066 0.00000 -0.09023 -0.09224 -2.14553 D19 -0.01443 -0.00004 0.00000 -0.10302 -0.10546 -0.11989 D20 0.57022 -0.00006 0.00000 -0.11239 -0.11680 0.45342 D21 -1.62510 -0.00058 0.00000 -0.11513 -0.11681 -1.74191 D22 2.59565 0.00007 0.00000 -0.09945 -0.10256 2.49309 D23 0.60477 -0.00055 0.00000 0.01439 0.01407 0.61883 D24 -2.94645 -0.00028 0.00000 0.04004 0.03984 -2.90660 D25 -1.50577 0.00006 0.00000 0.02137 0.02113 -1.48464 D26 1.22620 0.00033 0.00000 0.04701 0.04691 1.27311 D27 2.76464 -0.00005 0.00000 0.01960 0.01976 2.78440 D28 -0.78657 0.00022 0.00000 0.04524 0.04554 -0.74103 D29 1.55982 0.00075 0.00000 -0.04726 -0.04817 1.51166 D30 -0.62786 0.00011 0.00000 -0.06775 -0.06716 -0.69502 D31 -2.65582 0.00017 0.00000 -0.05769 -0.05822 -2.71404 D32 -0.61775 0.00054 0.00000 0.05461 0.05481 -0.56294 D33 2.68637 0.00053 0.00000 0.04670 0.04655 2.73292 D34 2.94903 0.00016 0.00000 0.02600 0.02620 2.97523 D35 -0.03004 0.00014 0.00000 0.01809 0.01793 -0.01210 D36 -0.00002 -0.00010 0.00000 -0.02991 -0.03026 -0.03028 D37 -2.98181 0.00005 0.00000 -0.02867 -0.02937 -3.01119 D38 2.97991 -0.00010 0.00000 -0.02215 -0.02214 2.95776 D39 -0.00189 0.00004 0.00000 -0.02091 -0.02126 -0.02314 D40 0.37254 0.00018 0.00000 0.22648 0.22363 0.59618 D41 -0.25900 -0.00196 0.00000 0.02410 0.02599 -0.23301 D42 0.00940 -0.00067 0.00000 0.02897 0.02858 0.03797 D43 2.64783 -0.00007 0.00000 0.16291 0.16056 2.80839 D44 3.12513 0.00059 0.00000 0.07819 0.07883 -3.07923 D45 -0.51962 0.00120 0.00000 0.21213 0.21081 -0.30881 D46 0.00927 0.00032 0.00000 -0.06587 -0.06578 -0.05651 D47 -3.11191 -0.00067 0.00000 -0.10465 -0.10551 3.06577 D48 -0.02315 0.00072 0.00000 0.01769 0.01840 -0.00474 D49 2.63159 -0.00016 0.00000 0.05339 0.05617 2.68776 D50 -2.63998 0.00063 0.00000 -0.10631 -0.10677 -2.74674 D51 0.01477 -0.00025 0.00000 -0.07061 -0.06900 -0.05424 D52 2.41699 -0.00154 0.00000 -0.15709 -0.15483 2.26217 D53 -1.31907 -0.00117 0.00000 -0.01399 -0.01014 -1.32921 D54 0.02970 -0.00055 0.00000 -0.05874 -0.05972 -0.03002 D55 -3.10711 -0.00056 0.00000 -0.05216 -0.05256 3.12352 D56 -2.64676 -0.00056 0.00000 -0.12048 -0.12058 -2.76734 D57 0.49961 -0.00058 0.00000 -0.11390 -0.11341 0.38620 D58 1.21961 0.00197 0.00000 -0.11226 -0.10910 1.11051 D59 -2.47386 0.00125 0.00000 -0.06203 -0.05792 -2.53178 D60 -0.02374 0.00011 0.00000 0.07685 0.07745 0.05371 D61 3.11407 0.00013 0.00000 0.07164 0.07175 -3.09736 Item Value Threshold Converged? Maximum Force 0.003888 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.268884 0.001800 NO RMS Displacement 0.076869 0.001200 NO Predicted change in Energy=-2.858461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314470 1.379239 0.308514 2 6 0 -2.363440 0.742224 -0.552442 3 6 0 -2.387088 -0.783845 -0.461853 4 6 0 -1.257462 -1.359161 0.338832 5 6 0 -0.788666 -0.670561 1.456454 6 6 0 -0.835892 0.730281 1.446903 7 1 0 -3.339075 -1.109845 0.040044 8 1 0 -3.357422 1.153336 -0.227379 9 1 0 -2.246272 1.023321 -1.643092 10 1 0 -1.215503 2.474197 0.222136 11 1 0 -1.090119 -2.445519 0.250365 12 1 0 -0.260150 -1.201747 2.262471 13 1 0 -0.362904 1.305329 2.257759 14 1 0 -2.409890 -1.223547 -1.499737 15 6 0 1.376010 -1.169044 -0.320302 16 6 0 0.228710 -0.655567 -1.111246 17 6 0 0.268500 0.745323 -1.044641 18 6 0 1.443303 1.099838 -0.202163 19 8 0 2.060751 -0.079939 0.252072 20 1 0 -0.250164 -1.265695 -1.876696 21 1 0 -0.124137 1.463364 -1.756442 22 8 0 1.949072 2.147872 0.165824 23 8 0 1.836579 -2.276306 -0.093671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499123 0.000000 3 C 2.534345 1.528938 0.000000 4 C 2.739161 2.536410 1.499379 0.000000 5 C 2.407471 2.917454 2.499538 1.393922 0.000000 6 C 1.395032 2.516133 2.888276 2.402356 1.401671 7 H 3.219727 2.175560 1.124480 2.117673 2.950216 8 H 2.124116 1.123689 2.179265 3.323111 3.572171 9 H 2.191734 1.132370 2.163563 3.252997 3.821131 10 H 1.102810 2.217535 3.529205 3.835364 3.405178 11 H 3.831773 3.525273 2.224981 1.102725 2.167025 12 H 3.404560 4.015792 3.481443 2.172510 1.100523 13 H 2.170368 3.495205 3.982242 3.403237 2.174282 14 H 3.353239 2.182609 1.127413 2.174124 3.416611 15 C 3.758701 4.205987 3.785409 2.721356 2.844498 16 C 2.921910 2.997554 2.698252 2.192368 2.761949 17 C 2.176849 2.677570 3.119318 2.944726 3.062320 18 C 2.818539 3.839515 4.276399 3.692355 3.296514 19 O 3.677567 4.571287 4.559434 3.557313 3.149372 20 H 3.592153 3.201769 2.607758 2.435559 3.428419 21 H 2.384956 2.642752 3.441926 3.693406 3.913813 22 O 3.355869 4.592332 5.271738 4.755110 4.135758 23 O 4.842919 5.192510 4.494703 3.255965 3.445753 6 7 8 9 10 6 C 0.000000 7 H 3.410460 0.000000 8 H 3.056192 2.279000 0.000000 9 H 3.409269 2.928748 1.804384 0.000000 10 H 2.164579 4.169901 2.556278 2.578101 0.000000 11 H 3.403239 2.624130 4.280264 4.117611 4.921394 12 H 2.174710 3.798342 4.619401 4.914167 4.311407 13 H 1.100856 4.428195 3.894374 4.340880 2.497386 14 H 3.870091 1.802009 2.857671 2.257374 4.250261 15 C 3.409246 4.729205 5.273278 4.435895 4.503707 16 C 3.098077 3.776364 4.112626 3.037608 3.695820 17 C 2.725381 4.199141 3.739211 2.599904 2.606913 18 C 2.837379 5.273755 4.801089 3.961703 3.022935 19 O 3.236452 5.501253 5.577404 4.833143 4.154317 20 H 3.920881 3.638619 4.269310 3.046081 4.395880 21 H 3.362354 4.492727 3.590026 2.170240 2.475406 22 O 3.377388 6.212329 5.413186 4.705072 3.181853 23 O 4.307556 5.307155 6.225590 5.473382 5.655282 11 12 13 14 15 11 H 0.000000 12 H 2.506868 0.000000 13 H 4.315939 2.509185 0.000000 14 H 2.509555 4.333136 4.970326 0.000000 15 C 2.834932 3.057581 3.974008 3.965738 0.000000 16 C 2.607148 3.452428 3.942755 2.726855 1.485109 17 C 3.701940 3.873957 3.408537 3.355195 2.327240 18 C 4.380932 3.778024 3.058730 4.682832 2.272952 19 O 3.940045 3.269058 3.437420 4.935920 1.408059 20 H 2.573305 4.139673 4.869968 2.192781 2.253031 21 H 4.498862 4.824207 4.024400 3.536956 3.352985 22 O 5.508454 4.527310 3.229753 5.756832 3.400978 23 O 2.951704 3.332020 4.816125 4.595413 1.220457 16 17 18 19 20 16 C 0.000000 17 C 1.403037 0.000000 18 C 2.320154 1.488493 0.000000 19 O 2.355070 2.361077 1.406928 0.000000 20 H 1.089720 2.237302 3.356730 3.358273 0.000000 21 H 2.242911 1.084622 2.237141 3.345093 2.734612 22 O 3.528431 2.501338 1.220489 2.232275 4.545434 23 O 2.499499 3.534609 3.400704 2.234686 2.924895 21 22 23 21 H 0.000000 22 O 2.908926 0.000000 23 O 4.538099 4.433210 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319534 -1.384503 0.236904 2 6 0 2.356506 -0.686764 -0.590876 3 6 0 2.355761 0.832724 -0.421154 4 6 0 1.218522 1.347348 0.409501 5 6 0 0.762957 0.594153 1.490324 6 6 0 0.832703 -0.803357 1.407963 7 1 0 3.303315 1.147572 0.096020 8 1 0 3.357581 -1.098077 -0.288635 9 1 0 2.241838 -0.912705 -1.694536 10 1 0 1.238039 -2.474956 0.093862 11 1 0 1.033553 2.433986 0.377764 12 1 0 0.227469 1.074153 2.323392 13 1 0 0.370547 -1.427306 2.188337 14 1 0 2.369545 1.326039 -1.434817 15 6 0 -1.412777 1.149160 -0.255904 16 6 0 -0.258843 0.696065 -1.073638 17 6 0 -0.275959 -0.706854 -1.079859 18 6 0 -1.443328 -1.123586 -0.255725 19 8 0 -2.078832 0.020875 0.259822 20 1 0 0.208719 1.352780 -1.806851 21 1 0 0.126851 -1.380522 -1.828406 22 8 0 -1.931477 -2.197355 0.057840 23 8 0 -1.890681 2.235569 0.028418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2417686 0.8853930 0.6704173 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2393559322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.008621 0.005089 0.001232 Ang= -1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498667458133E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9989 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 -0.007007452 -0.007358149 0.004478681 2 6 0.003355216 -0.003495498 -0.000303446 3 6 0.003747577 0.000193215 0.002860904 4 6 -0.008321395 0.006987278 0.004607552 5 6 -0.003957036 -0.004372744 -0.007891462 6 6 -0.003798830 0.004772237 -0.008696658 7 1 -0.000991042 0.000116451 0.000218311 8 1 -0.000748474 -0.000520157 0.000485595 9 1 0.001035443 0.002230056 0.007282163 10 1 0.000748841 -0.001114671 -0.001068750 11 1 0.000284606 0.001298043 -0.001140665 12 1 0.000407970 0.000240638 -0.000199250 13 1 0.000433370 -0.000229237 -0.000272066 14 1 0.001063447 0.000830354 0.003903505 15 6 0.002391895 -0.001732995 -0.001099220 16 6 0.002437756 0.004699495 -0.001077580 17 6 0.007727701 -0.006882959 0.000319704 18 6 0.000574388 0.003125391 0.003486072 19 8 0.002753218 -0.000238728 -0.000870349 20 1 -0.000510477 -0.000459085 -0.000945613 21 1 -0.002499032 0.002162670 -0.004652445 22 8 0.000843262 0.001040817 -0.000371425 23 8 0.000029048 -0.001292423 0.000946443 ------------------------------------------------------------------- Cartesian Forces: Max 0.008696658 RMS 0.003444291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011885785 RMS 0.002798259 Search for a saddle point. Step number 9 out of a maximum of 138 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 --- -0.05423 -0.00024 0.01020 0.01330 0.01361 Eigenvalues --- 0.01504 0.01599 0.01648 0.01954 0.01965 Eigenvalues --- 0.02127 0.02184 0.02373 0.02518 0.02859 Eigenvalues --- 0.03252 0.03401 0.04006 0.05040 0.05551 Eigenvalues --- 0.06087 0.07200 0.07395 0.08064 0.08427 Eigenvalues --- 0.12708 0.13228 0.14559 0.14637 0.15002 Eigenvalues --- 0.15758 0.15839 0.16718 0.20224 0.21323 Eigenvalues --- 0.21414 0.24517 0.24898 0.25005 0.25436 Eigenvalues --- 0.27952 0.30852 0.30871 0.31038 0.31227 Eigenvalues --- 0.31348 0.32816 0.33170 0.33417 0.33432 Eigenvalues --- 0.33574 0.33579 0.33693 0.35260 0.38963 Eigenvalues --- 0.40212 0.41200 0.42946 0.47309 0.49167 Eigenvalues --- 0.52786 0.95775 0.95783 Eigenvectors required to have negative eigenvalues: R13 R4 D53 D41 D50 1 0.52798 0.49910 0.18219 -0.17278 -0.16133 D45 D49 D43 D23 D56 1 0.15801 0.15616 0.15211 -0.14128 -0.13932 RFO step: Lambda0=1.369789988D-03 Lambda=-4.39829156D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10853751 RMS(Int)= 0.00698549 Iteration 2 RMS(Cart)= 0.00952545 RMS(Int)= 0.00163658 Iteration 3 RMS(Cart)= 0.00008941 RMS(Int)= 0.00163556 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00163556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83293 -0.01116 0.00000 -0.03519 -0.03505 2.79788 R2 2.63623 -0.01114 0.00000 -0.00936 -0.00881 2.62741 R3 2.08401 -0.00096 0.00000 -0.00326 -0.00326 2.08075 R4 4.11365 0.00514 0.00000 -0.02870 -0.02724 4.08641 R5 2.88927 -0.00531 0.00000 -0.01919 -0.02002 2.86925 R6 2.12347 0.00061 0.00000 -0.00250 -0.00250 2.12097 R7 2.13987 -0.00661 0.00000 -0.02278 -0.02300 2.11687 R8 2.83342 -0.01189 0.00000 -0.03787 -0.03827 2.79515 R9 2.12496 0.00090 0.00000 0.00132 0.00132 2.12628 R10 2.13050 -0.00531 0.00000 -0.01697 -0.01817 2.11233 R11 2.63413 -0.01034 0.00000 -0.00829 -0.00834 2.62579 R12 2.08385 -0.00114 0.00000 -0.00511 -0.00511 2.07873 R13 4.14298 0.00518 0.00000 -0.03417 -0.03354 4.10944 R14 2.64877 -0.00124 0.00000 -0.01981 -0.01928 2.62949 R15 2.07969 -0.00007 0.00000 -0.00110 -0.00110 2.07859 R16 2.08032 -0.00013 0.00000 -0.00127 -0.00127 2.07904 R17 4.10116 0.00315 0.00000 -0.05089 -0.05210 4.04906 R18 4.14376 0.00306 0.00000 0.00217 0.00164 4.14539 R19 2.80645 0.00321 0.00000 0.00800 0.00773 2.81417 R20 2.66085 0.00271 0.00000 0.00630 0.00626 2.66711 R21 2.30633 0.00136 0.00000 0.00228 0.00228 2.30861 R22 2.65136 -0.00238 0.00000 0.00682 0.00715 2.65850 R23 2.05927 0.00352 0.00000 0.01328 0.01413 2.07340 R24 2.81284 0.00364 0.00000 0.01296 0.01316 2.82600 R25 2.04964 0.00660 0.00000 0.02291 0.02244 2.07208 R26 2.65871 0.00250 0.00000 0.00349 0.00374 2.66245 R27 2.30639 0.00113 0.00000 0.00169 0.00169 2.30808 A1 2.10717 0.00062 0.00000 0.00370 0.00286 2.11004 A2 2.02607 -0.00039 0.00000 -0.00290 -0.00247 2.02361 A3 2.08864 -0.00001 0.00000 -0.00343 -0.00310 2.08554 A4 1.98332 0.00026 0.00000 0.00113 -0.00117 1.98215 A5 1.87272 0.00121 0.00000 0.00948 0.01071 1.88343 A6 1.95548 -0.00406 0.00000 -0.03862 -0.03848 1.91699 A7 1.91171 -0.00057 0.00000 -0.00399 -0.00374 1.90798 A8 1.88225 0.00261 0.00000 0.02169 0.02315 1.90540 A9 1.85389 0.00057 0.00000 0.01106 0.01025 1.86415 A10 1.98556 -0.00028 0.00000 -0.01436 -0.01644 1.96911 A11 1.90594 -0.00004 0.00000 0.00334 0.00346 1.90941 A12 1.91245 0.00137 0.00000 0.00876 0.00868 1.92113 A13 1.86318 0.00126 0.00000 0.01297 0.01403 1.87721 A14 1.93606 -0.00295 0.00000 -0.03443 -0.03462 1.90144 A15 1.85532 0.00074 0.00000 0.02734 0.02784 1.88316 A16 2.08517 0.00088 0.00000 -0.01098 -0.01247 2.07270 A17 2.03700 -0.00095 0.00000 0.00673 0.00736 2.04436 A18 2.09434 0.00035 0.00000 0.01293 0.01358 2.10793 A19 2.06794 -0.00073 0.00000 -0.01117 -0.01224 2.05570 A20 2.10632 0.00053 0.00000 -0.00139 -0.00144 2.10488 A21 2.09850 0.00011 0.00000 0.00576 0.00576 2.10426 A22 2.07377 -0.00063 0.00000 -0.00437 -0.00465 2.06913 A23 2.10071 0.00044 0.00000 -0.00658 -0.00673 2.09398 A24 2.09735 0.00015 0.00000 0.00558 0.00540 2.10276 A25 1.77401 0.00339 0.00000 0.04376 0.04214 1.81615 A26 1.71715 0.00027 0.00000 -0.03081 -0.03748 1.67967 A27 1.90154 -0.00071 0.00000 0.00194 -0.00139 1.90015 A28 2.35197 0.00037 0.00000 -0.00377 -0.00971 2.34226 A29 2.02945 0.00033 0.00000 -0.00188 -0.00801 2.02144 A30 1.87342 0.00034 0.00000 -0.00122 -0.00050 1.87292 A31 2.11766 0.00075 0.00000 -0.00601 -0.00759 2.11007 A32 2.22037 -0.00139 0.00000 -0.01448 -0.01523 2.20514 A33 1.86195 0.00161 0.00000 0.00105 0.00226 1.86421 A34 2.23901 -0.00232 0.00000 -0.01370 -0.01633 2.22268 A35 2.09380 0.00078 0.00000 -0.01984 -0.02162 2.07218 A36 1.90646 -0.00163 0.00000 -0.00115 -0.00491 1.90154 A37 2.34933 0.00067 0.00000 -0.00054 -0.00795 2.34137 A38 2.02735 0.00097 0.00000 0.00370 -0.00397 2.02338 A39 1.87962 0.00043 0.00000 0.00288 0.00632 1.88594 A40 1.87686 0.00632 0.00000 0.07581 0.07399 1.95085 A41 1.75735 0.00447 0.00000 -0.03079 -0.03272 1.72463 D1 -0.44063 -0.00016 0.00000 0.07185 0.07202 -0.36861 D2 1.67533 0.00014 0.00000 0.07417 0.07409 1.74942 D3 -2.57954 -0.00066 0.00000 0.07218 0.07179 -2.50775 D4 3.07116 -0.00077 0.00000 0.08029 0.08049 -3.13154 D5 -1.09607 -0.00047 0.00000 0.08261 0.08257 -1.01351 D6 0.93224 -0.00127 0.00000 0.08062 0.08027 1.01251 D7 0.54625 -0.00034 0.00000 0.01261 0.01229 0.55854 D8 -2.75635 -0.00065 0.00000 -0.02467 -0.02460 -2.78095 D9 -2.97863 0.00023 0.00000 0.00405 0.00371 -2.97492 D10 0.00195 -0.00009 0.00000 -0.03322 -0.03318 -0.03123 D11 -0.12040 0.00005 0.00000 -0.12677 -0.12644 -0.24684 D12 1.95887 0.00145 0.00000 -0.11724 -0.11689 1.84199 D13 -2.29867 0.00308 0.00000 -0.07760 -0.07612 -2.37479 D14 -2.21440 -0.00126 0.00000 -0.13678 -0.13668 -2.35108 D15 -0.13513 0.00013 0.00000 -0.12725 -0.12713 -0.26226 D16 1.89051 0.00176 0.00000 -0.08761 -0.08636 1.80415 D17 2.05838 -0.00306 0.00000 -0.15957 -0.15969 1.89869 D18 -2.14553 -0.00166 0.00000 -0.15004 -0.15014 -2.29567 D19 -0.11989 -0.00003 0.00000 -0.11040 -0.10937 -0.22926 D20 0.45342 0.00029 0.00000 -0.10343 -0.10454 0.34888 D21 -1.74191 0.00086 0.00000 -0.09413 -0.09314 -1.83505 D22 2.49309 -0.00006 0.00000 -0.10589 -0.10606 2.38703 D23 0.61883 0.00006 0.00000 0.11690 0.11645 0.73528 D24 -2.90660 0.00091 0.00000 0.14379 0.14359 -2.76301 D25 -1.48464 -0.00059 0.00000 0.11254 0.11263 -1.37202 D26 1.27311 0.00027 0.00000 0.13943 0.13977 1.41288 D27 2.78440 -0.00066 0.00000 0.09045 0.08989 2.87430 D28 -0.74103 0.00019 0.00000 0.11733 0.11703 -0.62400 D29 1.51166 -0.00113 0.00000 -0.12079 -0.12089 1.39076 D30 -0.69502 0.00035 0.00000 -0.08375 -0.08185 -0.77687 D31 -2.71404 -0.00007 0.00000 -0.09707 -0.09590 -2.80994 D32 -0.56294 -0.00014 0.00000 -0.03124 -0.03078 -0.59372 D33 2.73292 0.00045 0.00000 0.01821 0.01846 2.75138 D34 2.97523 -0.00074 0.00000 -0.05741 -0.05727 2.91795 D35 -0.01210 -0.00015 0.00000 -0.00796 -0.00804 -0.02014 D36 -0.03028 0.00011 0.00000 -0.03496 -0.03480 -0.06508 D37 -3.01119 0.00039 0.00000 0.00339 0.00343 -3.00775 D38 2.95776 -0.00044 0.00000 -0.08483 -0.08468 2.87309 D39 -0.02314 -0.00015 0.00000 -0.04647 -0.04644 -0.06958 D40 0.59618 -0.00275 0.00000 0.13323 0.13480 0.73098 D41 -0.23301 0.00126 0.00000 0.17009 0.17133 -0.06169 D42 0.03797 0.00000 0.00000 -0.04053 -0.04036 -0.00238 D43 2.80839 -0.00110 0.00000 -0.09710 -0.09682 2.71157 D44 -3.07923 0.00007 0.00000 0.16234 0.16174 -2.91749 D45 -0.30881 -0.00103 0.00000 0.10576 0.10528 -0.20353 D46 -0.05651 0.00060 0.00000 0.05624 0.05598 -0.00053 D47 3.06577 0.00054 0.00000 -0.10445 -0.10451 2.96126 D48 -0.00474 -0.00057 0.00000 0.00876 0.00888 0.00413 D49 2.68776 0.00003 0.00000 -0.07323 -0.07325 2.61451 D50 -2.74674 -0.00001 0.00000 0.06705 0.06690 -2.67984 D51 -0.05424 0.00059 0.00000 -0.01494 -0.01522 -0.06945 D52 2.26217 0.00414 0.00000 -0.03785 -0.03877 2.22340 D53 -1.32921 0.00334 0.00000 -0.10289 -0.10287 -1.43208 D54 -0.03002 0.00097 0.00000 0.02578 0.02542 -0.00460 D55 3.12352 -0.00073 0.00000 -0.19860 -0.19804 2.92547 D56 -2.76734 0.00141 0.00000 0.09830 0.09826 -2.66908 D57 0.38620 -0.00028 0.00000 -0.12608 -0.12521 0.26100 D58 1.11051 -0.00361 0.00000 -0.13554 -0.13578 0.97473 D59 -2.53178 -0.00291 0.00000 -0.22221 -0.22102 -2.75281 D60 0.05371 -0.00098 0.00000 -0.05105 -0.05060 0.00310 D61 -3.09736 0.00037 0.00000 0.12690 0.12717 -2.97019 Item Value Threshold Converged? Maximum Force 0.011886 0.000450 NO RMS Force 0.002798 0.000300 NO Maximum Displacement 0.500941 0.001800 NO RMS Displacement 0.110954 0.001200 NO Predicted change in Energy=-1.926312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397283 1.359868 0.297974 2 6 0 -2.373668 0.696210 -0.595518 3 6 0 -2.432953 -0.810507 -0.417601 4 6 0 -1.289977 -1.342249 0.356141 5 6 0 -0.864225 -0.648208 1.482098 6 6 0 -0.959213 0.739878 1.462805 7 1 0 -3.373905 -1.084874 0.134997 8 1 0 -3.385633 1.134773 -0.387438 9 1 0 -2.132209 0.931263 -1.663830 10 1 0 -1.329332 2.455196 0.208380 11 1 0 -1.049399 -2.407894 0.227441 12 1 0 -0.295112 -1.158975 2.272731 13 1 0 -0.521482 1.340504 2.274001 14 1 0 -2.461341 -1.313799 -1.415281 15 6 0 1.407363 -1.186304 -0.356741 16 6 0 0.213468 -0.606505 -1.032133 17 6 0 0.302704 0.792333 -0.912013 18 6 0 1.563552 1.082481 -0.162036 19 8 0 2.197369 -0.135017 0.155761 20 1 0 -0.311182 -1.159217 -1.821496 21 1 0 -0.080241 1.545776 -1.610570 22 8 0 2.214158 2.094363 0.049111 23 8 0 1.918814 -2.295545 -0.335075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480573 0.000000 3 C 2.509021 1.518343 0.000000 4 C 2.704872 2.497069 1.479128 0.000000 5 C 2.391374 2.898683 2.469029 1.389509 0.000000 6 C 1.390368 2.497855 2.848074 2.381042 1.391466 7 H 3.148072 2.169421 1.125181 2.111374 2.881640 8 H 2.115182 1.122367 2.166246 3.328712 3.609943 9 H 2.138339 1.120197 2.162706 3.155708 3.741574 10 H 1.101085 2.197936 3.503519 3.800522 3.386709 11 H 3.784445 3.473674 2.209513 1.100019 2.169089 12 H 3.385116 3.998620 3.453937 2.167178 1.099942 13 H 2.161501 3.475608 3.940214 3.386138 2.167847 14 H 3.349023 2.172518 1.117799 2.123874 3.374699 15 C 3.844175 4.230492 3.859138 2.794309 2.971698 16 C 2.868854 2.929329 2.724483 2.174620 2.735785 17 C 2.162434 2.696734 3.208950 2.949794 3.027977 18 C 3.009169 3.979801 4.429533 3.780271 3.404785 19 O 3.895693 4.706351 4.714330 3.695828 3.375780 20 H 3.466635 3.033064 2.567962 2.394503 3.388321 21 H 2.326306 2.647999 3.537018 3.697580 3.872052 22 O 3.693768 4.839269 5.500157 4.917676 4.364813 23 O 4.975871 5.238686 4.598916 3.418025 3.709601 6 7 8 9 10 6 C 0.000000 7 H 3.305076 0.000000 8 H 3.076826 2.280331 0.000000 9 H 3.344905 2.973617 1.800462 0.000000 10 H 2.157055 4.088736 2.515331 2.544043 0.000000 11 H 3.382710 2.676239 4.287955 3.987399 4.871177 12 H 2.168560 3.748915 4.678579 4.820843 4.288751 13 H 1.100182 4.312089 3.915220 4.274159 2.482328 14 H 3.841530 1.813433 2.811811 2.282632 4.257117 15 C 3.552690 4.807558 5.325519 4.326793 4.590140 16 C 3.068004 3.802666 4.049841 2.875060 3.645973 17 C 2.689785 4.258825 3.741160 2.552124 2.585331 18 C 3.020237 5.400383 4.954591 3.992105 3.223404 19 O 3.526729 5.651704 5.751291 4.815923 4.376025 20 H 3.848784 3.635060 4.095261 2.776888 4.268608 21 H 3.296619 4.562406 3.548322 2.142670 2.386599 22 O 3.728733 6.429726 5.698162 4.814341 3.565374 23 O 4.552934 5.449731 6.317198 5.346838 5.780601 11 12 13 14 15 11 H 0.000000 12 H 2.512361 0.000000 13 H 4.303207 2.509709 0.000000 14 H 2.426759 4.279948 4.941577 0.000000 15 C 2.805214 3.132617 4.126258 4.012933 0.000000 16 C 2.535026 3.389101 3.906600 2.793147 1.489197 17 C 3.656226 3.782536 3.336234 3.511270 2.333153 18 C 4.377433 3.795635 3.216865 4.848974 2.282475 19 O 3.963913 3.426735 3.749167 5.055817 1.411373 20 H 2.510438 4.094259 4.802700 2.193648 2.258238 21 H 4.466436 4.737285 3.914936 3.726251 3.354000 22 O 5.563535 4.671737 3.605852 5.968275 3.402707 23 O 3.023133 3.604706 5.097370 4.616972 1.221666 16 17 18 19 20 16 C 0.000000 17 C 1.406819 0.000000 18 C 2.330766 1.495456 0.000000 19 O 2.359928 2.364291 1.408907 0.000000 20 H 1.097197 2.238876 3.360602 3.354305 0.000000 21 H 2.247925 1.096497 2.239408 3.336539 2.723015 22 O 3.530799 2.504536 1.221384 2.231993 4.523528 23 O 2.499391 3.532656 3.401061 2.233024 2.910941 21 22 23 21 H 0.000000 22 O 2.884399 0.000000 23 O 4.514295 4.416574 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416028 -1.398448 0.146816 2 6 0 2.351238 -0.665422 -0.736446 3 6 0 2.421057 0.823031 -0.444904 4 6 0 1.315813 1.290760 0.419667 5 6 0 0.941318 0.510482 1.506707 6 6 0 1.033109 -0.871716 1.375250 7 1 0 3.386918 1.055514 0.083391 8 1 0 3.371021 -1.116803 -0.609934 9 1 0 2.060413 -0.817241 -1.807527 10 1 0 1.342278 -2.483637 -0.024396 11 1 0 1.071251 2.362700 0.385390 12 1 0 0.410071 0.957135 2.360025 13 1 0 0.632286 -1.534429 2.156628 14 1 0 2.404221 1.402376 -1.400703 15 6 0 -1.411768 1.185285 -0.178112 16 6 0 -0.251201 0.662104 -0.950818 17 6 0 -0.337029 -0.742014 -0.935777 18 6 0 -1.562421 -1.092078 -0.153309 19 8 0 -2.178978 0.095777 0.287007 20 1 0 0.237379 1.275525 -1.718180 21 1 0 0.012107 -1.438135 -1.707674 22 8 0 -2.204209 -2.118606 0.008326 23 8 0 -1.919913 2.288464 -0.046767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2690570 0.8218234 0.6314889 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7645437407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 -0.007152 -0.015689 0.012510 Ang= -2.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.463025654739E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9990 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 0.001335019 0.004862420 0.010201153 2 6 -0.005801328 -0.000906585 -0.004216441 3 6 -0.003938140 -0.000471926 -0.003294814 4 6 0.004322955 -0.004785159 0.007338759 5 6 0.004090911 -0.010108409 -0.000434923 6 6 0.002471527 0.011312812 0.000243527 7 1 -0.001045912 -0.000544789 -0.000985247 8 1 -0.002327419 0.000423492 0.000193974 9 1 -0.001281224 0.001700850 -0.002840376 10 1 0.001041887 0.001300856 -0.000838851 11 1 -0.000815225 -0.001959335 0.001279830 12 1 -0.001035188 -0.000069216 0.001679315 13 1 -0.000217625 -0.000100751 0.001319972 14 1 -0.003613643 -0.000774576 -0.003358675 15 6 0.009634758 0.003219319 -0.016098099 16 6 0.000259485 0.002252612 0.002071149 17 6 0.001981464 -0.002187086 -0.000672832 18 6 0.005085415 -0.000924236 -0.011859107 19 8 -0.004634585 -0.000656719 0.006261678 20 1 0.002691496 0.001529851 0.001724329 21 1 0.001652097 -0.002003817 -0.000565670 22 8 -0.004945445 -0.001288965 0.005739006 23 8 -0.004911280 0.000179358 0.007112340 ------------------------------------------------------------------- Cartesian Forces: Max 0.016098099 RMS 0.004473282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012853167 RMS 0.002606510 Search for a saddle point. Step number 10 out of a maximum of 138 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 --- -0.05225 -0.00215 0.01103 0.01327 0.01397 Eigenvalues --- 0.01558 0.01601 0.01763 0.01978 0.02085 Eigenvalues --- 0.02130 0.02276 0.02409 0.02920 0.03146 Eigenvalues --- 0.03408 0.03751 0.04205 0.05083 0.05559 Eigenvalues --- 0.05967 0.07181 0.07423 0.08101 0.08374 Eigenvalues --- 0.12160 0.12777 0.14557 0.14622 0.14971 Eigenvalues --- 0.15626 0.15761 0.16570 0.20027 0.21117 Eigenvalues --- 0.21333 0.24358 0.24423 0.24587 0.25092 Eigenvalues --- 0.27975 0.30825 0.30871 0.30930 0.31059 Eigenvalues --- 0.31364 0.32767 0.33045 0.33413 0.33435 Eigenvalues --- 0.33574 0.33578 0.33841 0.35762 0.39133 Eigenvalues --- 0.40083 0.41172 0.42970 0.47293 0.49004 Eigenvalues --- 0.52862 0.95775 0.95804 Eigenvectors required to have negative eigenvalues: R13 R4 D53 D45 D41 1 0.52481 0.49728 0.17940 0.17827 -0.15871 D57 D49 A40 D50 D33 1 -0.15719 0.15429 0.15055 -0.14934 0.14174 RFO step: Lambda0=2.544344930D-04 Lambda=-6.91665880D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09168193 RMS(Int)= 0.00590028 Iteration 2 RMS(Cart)= 0.00846252 RMS(Int)= 0.00139503 Iteration 3 RMS(Cart)= 0.00007368 RMS(Int)= 0.00139449 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00139449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79788 0.01285 0.00000 0.01661 0.01643 2.81431 R2 2.62741 0.00221 0.00000 0.00494 0.00511 2.63252 R3 2.08075 0.00143 0.00000 0.00204 0.00204 2.08279 R4 4.08641 0.00286 0.00000 -0.01472 -0.01336 4.07305 R5 2.86925 0.00471 0.00000 0.00702 0.00697 2.87622 R6 2.12097 0.00230 0.00000 0.00513 0.00513 2.12609 R7 2.11687 0.00414 0.00000 0.00503 0.00527 2.12214 R8 2.79515 0.01187 0.00000 0.01806 0.01817 2.81332 R9 2.12628 0.00052 0.00000 0.00103 0.00103 2.12732 R10 2.11233 0.00352 0.00000 0.00762 0.00639 2.11872 R11 2.62579 0.00263 0.00000 0.00678 0.00693 2.63273 R12 2.07873 0.00157 0.00000 0.00345 0.00345 2.08219 R13 4.10944 0.00369 0.00000 -0.02913 -0.02805 4.08139 R14 2.62949 0.01163 0.00000 0.00688 0.00723 2.63672 R15 2.07859 0.00070 0.00000 0.00080 0.00080 2.07939 R16 2.07904 0.00083 0.00000 0.00056 0.00056 2.07960 R17 4.04906 -0.00021 0.00000 0.12475 0.12450 4.17356 R18 4.14539 0.00193 0.00000 0.05182 0.05019 4.19558 R19 2.81417 -0.00161 0.00000 -0.00117 -0.00137 2.81281 R20 2.66711 -0.00209 0.00000 -0.00289 -0.00250 2.66461 R21 2.30861 -0.00209 0.00000 -0.00139 -0.00139 2.30722 R22 2.65850 -0.00281 0.00000 0.00488 0.00412 2.66263 R23 2.07340 -0.00241 0.00000 -0.00645 -0.00621 2.06719 R24 2.82600 -0.00302 0.00000 -0.00843 -0.00854 2.81747 R25 2.07208 -0.00162 0.00000 -0.00496 -0.00558 2.06650 R26 2.66245 -0.00144 0.00000 -0.00005 0.00040 2.66285 R27 2.30808 -0.00271 0.00000 -0.00109 -0.00109 2.30699 A1 2.11004 0.00103 0.00000 -0.00812 -0.00949 2.10055 A2 2.02361 -0.00042 0.00000 0.00150 0.00228 2.02589 A3 2.08554 -0.00027 0.00000 0.00388 0.00438 2.08992 A4 1.98215 -0.00075 0.00000 0.00352 0.00085 1.98300 A5 1.88343 0.00021 0.00000 -0.00658 -0.00531 1.87812 A6 1.91699 0.00171 0.00000 0.00859 0.00745 1.92445 A7 1.90798 0.00028 0.00000 -0.00354 -0.00333 1.90464 A8 1.90540 -0.00105 0.00000 0.00362 0.00611 1.91151 A9 1.86415 -0.00037 0.00000 -0.00644 -0.00658 1.85757 A10 1.96911 0.00028 0.00000 0.01007 0.00752 1.97663 A11 1.90941 -0.00027 0.00000 -0.00447 -0.00396 1.90544 A12 1.92113 -0.00050 0.00000 0.00013 0.00121 1.92234 A13 1.87721 -0.00034 0.00000 -0.00181 -0.00064 1.87658 A14 1.90144 0.00123 0.00000 0.01341 0.01344 1.91488 A15 1.88316 -0.00043 0.00000 -0.01872 -0.01914 1.86402 A16 2.07270 0.00064 0.00000 0.01058 0.00965 2.08235 A17 2.04436 -0.00020 0.00000 -0.00997 -0.00970 2.03466 A18 2.10793 -0.00050 0.00000 -0.01052 -0.01021 2.09771 A19 2.05570 0.00019 0.00000 0.00460 0.00394 2.05964 A20 2.10488 0.00052 0.00000 0.00287 0.00304 2.10792 A21 2.10426 -0.00050 0.00000 -0.00248 -0.00232 2.10194 A22 2.06913 -0.00043 0.00000 -0.00345 -0.00402 2.06511 A23 2.09398 0.00110 0.00000 0.00897 0.00913 2.10311 A24 2.10276 -0.00049 0.00000 -0.00176 -0.00151 2.10124 A25 1.81615 0.00028 0.00000 -0.03894 -0.04500 1.77115 A26 1.67967 -0.00106 0.00000 0.03852 0.03479 1.71446 A27 1.90015 0.00043 0.00000 0.00365 0.00148 1.90162 A28 2.34226 0.00124 0.00000 0.01320 0.00982 2.35208 A29 2.02144 -0.00005 0.00000 0.00944 0.00599 2.02743 A30 1.87292 -0.00008 0.00000 -0.00381 -0.00262 1.87030 A31 2.11007 -0.00002 0.00000 0.00374 0.00325 2.11331 A32 2.20514 0.00040 0.00000 -0.00924 -0.01024 2.19491 A33 1.86421 -0.00010 0.00000 0.00009 0.00068 1.86489 A34 2.22268 0.00120 0.00000 -0.01317 -0.01572 2.20697 A35 2.07218 -0.00006 0.00000 0.02220 0.02422 2.09639 A36 1.90154 0.00088 0.00000 0.00370 0.00186 1.90340 A37 2.34137 0.00040 0.00000 0.01243 0.00917 2.35055 A38 2.02338 -0.00010 0.00000 0.00767 0.00438 2.02776 A39 1.88594 -0.00114 0.00000 -0.00360 -0.00145 1.88450 A40 1.95085 -0.00038 0.00000 -0.06951 -0.07011 1.88073 A41 1.72463 -0.00143 0.00000 0.06229 0.05598 1.78061 D1 -0.36861 0.00026 0.00000 -0.11412 -0.11388 -0.48249 D2 1.74942 0.00028 0.00000 -0.12099 -0.12128 1.62814 D3 -2.50775 0.00088 0.00000 -0.12773 -0.12812 -2.63587 D4 -3.13154 -0.00061 0.00000 -0.10730 -0.10710 3.04455 D5 -1.01351 -0.00059 0.00000 -0.11418 -0.11450 -1.12801 D6 1.01251 0.00001 0.00000 -0.12092 -0.12134 0.89117 D7 0.55854 -0.00079 0.00000 0.02361 0.02302 0.58156 D8 -2.78095 0.00020 0.00000 0.04465 0.04440 -2.73655 D9 -2.97492 0.00009 0.00000 0.01593 0.01539 -2.95953 D10 -0.03123 0.00108 0.00000 0.03697 0.03677 0.00555 D11 -0.24684 0.00064 0.00000 0.13604 0.13586 -0.11097 D12 1.84199 0.00021 0.00000 0.13719 0.13718 1.97917 D13 -2.37479 -0.00078 0.00000 0.11171 0.11224 -2.26255 D14 -2.35108 0.00068 0.00000 0.14463 0.14444 -2.20664 D15 -0.26226 0.00024 0.00000 0.14579 0.14576 -0.11651 D16 1.80415 -0.00075 0.00000 0.12030 0.12082 1.92497 D17 1.89869 0.00155 0.00000 0.15231 0.15077 2.04946 D18 -2.29567 0.00112 0.00000 0.15346 0.15209 -2.14358 D19 -0.22926 0.00013 0.00000 0.12798 0.12715 -0.10211 D20 0.34888 0.00025 0.00000 0.13654 0.13470 0.48358 D21 -1.83505 0.00076 0.00000 0.12378 0.12420 -1.71085 D22 2.38703 0.00118 0.00000 0.12963 0.12859 2.51562 D23 0.73528 -0.00098 0.00000 -0.08676 -0.08706 0.64823 D24 -2.76301 -0.00125 0.00000 -0.11819 -0.11830 -2.88131 D25 -1.37202 -0.00059 0.00000 -0.08618 -0.08633 -1.45834 D26 1.41288 -0.00086 0.00000 -0.11761 -0.11757 1.29531 D27 2.87430 -0.00054 0.00000 -0.07016 -0.07039 2.80390 D28 -0.62400 -0.00081 0.00000 -0.10159 -0.10164 -0.72563 D29 1.39076 0.00005 0.00000 0.11363 0.11226 1.50302 D30 -0.77687 -0.00080 0.00000 0.09186 0.09268 -0.68419 D31 -2.80994 -0.00082 0.00000 0.09705 0.09687 -2.71307 D32 -0.59372 0.00059 0.00000 -0.00693 -0.00663 -0.60035 D33 2.75138 -0.00052 0.00000 -0.03397 -0.03390 2.71748 D34 2.91795 0.00080 0.00000 0.02535 0.02545 2.94340 D35 -0.02014 -0.00031 0.00000 -0.00169 -0.00182 -0.02196 D36 -0.06508 0.00052 0.00000 0.03817 0.03809 -0.02699 D37 -3.00775 -0.00066 0.00000 0.01576 0.01549 -2.99226 D38 2.87309 0.00175 0.00000 0.06585 0.06591 2.93900 D39 -0.06958 0.00057 0.00000 0.04345 0.04331 -0.02628 D40 0.73098 -0.00100 0.00000 -0.21400 -0.21296 0.51802 D41 -0.06169 -0.00238 0.00000 -0.13670 -0.13529 -0.19697 D42 -0.00238 0.00337 0.00000 0.01286 0.01242 0.01004 D43 2.71157 0.00413 0.00000 -0.00941 -0.01027 2.70130 D44 -2.91749 -0.00596 0.00000 -0.13992 -0.14005 -3.05754 D45 -0.20353 -0.00520 0.00000 -0.16219 -0.16274 -0.36628 D46 -0.00053 -0.00418 0.00000 -0.01006 -0.00994 -0.01047 D47 2.96126 0.00341 0.00000 0.11196 0.11134 3.07259 D48 0.00413 -0.00123 0.00000 -0.01018 -0.00963 -0.00550 D49 2.61451 0.00071 0.00000 0.01554 0.01712 2.63163 D50 -2.67984 -0.00190 0.00000 0.00943 0.01002 -2.66982 D51 -0.06945 0.00004 0.00000 0.03516 0.03677 -0.03269 D52 2.22340 -0.00201 0.00000 0.09338 0.09613 2.31953 D53 -1.43208 -0.00126 0.00000 0.06897 0.07193 -1.36016 D54 -0.00460 -0.00130 0.00000 0.00433 0.00386 -0.00074 D55 2.92547 0.00608 0.00000 0.15231 0.15241 3.07789 D56 -2.66908 -0.00350 0.00000 -0.00682 -0.00711 -2.67619 D57 0.26100 0.00388 0.00000 0.14116 0.14144 0.40244 D58 0.97473 0.00218 0.00000 0.15829 0.15983 1.13457 D59 -2.75281 0.00437 0.00000 0.17929 0.18156 -2.57125 D60 0.00310 0.00341 0.00000 0.00373 0.00393 0.00704 D61 -2.97019 -0.00250 0.00000 -0.11477 -0.11448 -3.08467 Item Value Threshold Converged? Maximum Force 0.012853 0.000450 NO RMS Force 0.002607 0.000300 NO Maximum Displacement 0.418701 0.001800 NO RMS Displacement 0.091994 0.001200 NO Predicted change in Energy=-4.978290D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336392 1.363771 0.291769 2 6 0 -2.396194 0.735973 -0.545257 3 6 0 -2.419563 -0.783537 -0.460908 4 6 0 -1.285263 -1.346227 0.322103 5 6 0 -0.834866 -0.668840 1.453137 6 6 0 -0.877736 0.725747 1.442077 7 1 0 -3.372845 -1.111407 0.040111 8 1 0 -3.387448 1.139742 -0.198570 9 1 0 -2.282432 1.050595 -1.617252 10 1 0 -1.220542 2.454965 0.188606 11 1 0 -1.098165 -2.426482 0.212063 12 1 0 -0.307343 -1.203886 2.257031 13 1 0 -0.405367 1.303715 2.250700 14 1 0 -2.425369 -1.227319 -1.490502 15 6 0 1.423480 -1.170969 -0.308209 16 6 0 0.237080 -0.659451 -1.047368 17 6 0 0.284933 0.747474 -0.987713 18 6 0 1.500698 1.105650 -0.202522 19 8 0 2.157019 -0.076521 0.194133 20 1 0 -0.232831 -1.250092 -1.839183 21 1 0 -0.112095 1.443198 -1.732143 22 8 0 2.047183 2.153655 0.103113 23 8 0 1.904328 -2.276204 -0.113508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489269 0.000000 3 C 2.520062 1.522028 0.000000 4 C 2.710650 2.514366 1.488746 0.000000 5 C 2.394120 2.899107 2.487566 1.393179 0.000000 6 C 1.393071 2.501063 2.876894 2.390292 1.395290 7 H 3.215117 2.170096 1.125729 2.119589 2.938340 8 H 2.120719 1.125081 2.169014 3.297017 3.537623 9 H 2.153469 1.122987 2.172551 3.240401 3.805153 10 H 1.102165 2.208087 3.513889 3.804086 3.392041 11 H 3.798569 3.501362 2.213200 1.101847 2.167694 12 H 3.393237 3.997395 3.467760 2.172679 1.100364 13 H 2.169752 3.478951 3.970696 3.393508 2.170610 14 H 3.328079 2.179186 1.121179 2.144649 3.392139 15 C 3.794966 4.275807 3.865540 2.786628 2.907679 16 C 2.891804 3.022160 2.723433 2.159778 2.720603 17 C 2.155363 2.717414 3.152113 2.926554 3.036057 18 C 2.891371 3.929363 4.359385 3.748134 3.368216 19 O 3.779933 4.683865 4.676971 3.671217 3.299592 20 H 3.548391 3.209180 2.626617 2.405829 3.397009 21 H 2.366734 2.669451 3.449463 3.657478 3.889615 22 O 3.479668 4.708907 5.375597 4.837596 4.253852 23 O 4.890392 5.268216 4.587459 3.350836 3.541353 6 7 8 9 10 6 C 0.000000 7 H 3.400914 0.000000 8 H 3.026841 2.263814 0.000000 9 H 3.382039 2.934298 1.800462 0.000000 10 H 2.163076 4.168149 2.564214 2.522100 0.000000 11 H 3.390881 2.633089 4.257627 4.103528 4.883038 12 H 2.170940 3.784256 4.583624 4.898339 4.301105 13 H 1.100477 4.418760 3.862462 4.306796 2.498423 14 H 3.848332 1.803864 2.863156 2.285911 4.222586 15 C 3.457835 4.809325 5.338204 4.514722 4.514983 16 C 3.059236 3.797161 4.134580 3.097897 3.654023 17 C 2.693724 4.229799 3.776639 2.660745 2.562364 18 C 2.916501 5.359630 4.888266 4.039376 3.062480 19 O 3.377978 5.627976 5.689870 4.925468 4.220945 20 H 3.884135 3.662058 4.284218 3.089219 4.337620 21 H 3.343144 4.505483 3.629306 2.208551 2.437540 22 O 3.519502 6.327820 5.536628 4.787689 3.282701 23 O 4.378519 5.406376 6.299112 5.554979 5.678032 11 12 13 14 15 11 H 0.000000 12 H 2.510386 0.000000 13 H 4.307016 2.509524 0.000000 14 H 2.469452 4.304718 4.948044 0.000000 15 C 2.864558 3.094720 4.002094 4.026739 0.000000 16 C 2.547832 3.392914 3.891531 2.758165 1.488473 17 C 3.664208 3.832357 3.357564 3.390920 2.332045 18 C 4.404762 3.827841 3.112975 4.745064 2.280378 19 O 4.014831 3.405816 3.563754 5.016036 1.410051 20 H 2.517997 4.097152 4.824815 2.220207 2.256879 21 H 4.441475 4.791522 3.996060 3.541368 3.349544 22 O 5.557225 4.632088 3.368907 5.828750 3.407539 23 O 3.023829 3.414793 4.872370 4.662890 1.220930 16 17 18 19 20 16 C 0.000000 17 C 1.409002 0.000000 18 C 2.329394 1.490938 0.000000 19 O 2.359513 2.362294 1.409121 0.000000 20 H 1.093911 2.232341 3.351611 3.350078 0.000000 21 H 2.238744 1.093545 2.248284 3.342000 2.698119 22 O 3.537464 2.504551 1.220809 2.234734 4.533925 23 O 2.503138 3.539675 3.407019 2.235420 2.932287 21 22 23 21 H 0.000000 22 O 2.921540 0.000000 23 O 4.529889 4.437453 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.347108 -1.378297 0.219286 2 6 0 2.389761 -0.708109 -0.606333 3 6 0 2.405290 0.806512 -0.457156 4 6 0 1.280115 1.327506 0.366803 5 6 0 0.851720 0.599261 1.474541 6 6 0 0.902823 -0.793252 1.402916 7 1 0 3.364365 1.118991 0.042641 8 1 0 3.388781 -1.119711 -0.292726 9 1 0 2.260995 -0.977252 -1.688960 10 1 0 1.236231 -2.464820 0.071150 11 1 0 1.084790 2.410207 0.306187 12 1 0 0.333731 1.095811 2.308763 13 1 0 0.446771 -1.408501 2.193192 14 1 0 2.392168 1.294043 -1.466701 15 6 0 -1.437132 1.161266 -0.228371 16 6 0 -0.259481 0.689865 -1.007133 17 6 0 -0.297897 -0.718613 -1.007239 18 6 0 -1.498935 -1.118257 -0.219400 19 8 0 -2.156035 0.041400 0.237807 20 1 0 0.194302 1.317038 -1.780035 21 1 0 0.091524 -1.379114 -1.786938 22 8 0 -2.034196 -2.182040 0.049370 23 8 0 -1.921506 2.253892 0.021066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595704 0.8507530 0.6469398 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2524176876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.010293 0.009892 -0.007645 Ang= 1.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509190385782E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9989 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 0.000777174 0.000961739 0.000706411 2 6 -0.001486267 -0.000195178 -0.001087249 3 6 -0.000103016 -0.000322567 -0.000327392 4 6 0.000673727 -0.000955265 0.000324673 5 6 0.000900788 -0.001363988 0.000210546 6 6 0.000901538 0.001519907 0.000653905 7 1 -0.000237328 -0.000203187 -0.000180803 8 1 -0.000523821 0.000069533 0.000214482 9 1 0.000017261 0.000765385 0.000226723 10 1 0.000113376 0.000291350 -0.000223749 11 1 -0.000321937 -0.000447545 0.000360483 12 1 -0.000314562 -0.000046252 0.000397713 13 1 -0.000018199 0.000004848 0.000333334 14 1 -0.000950999 0.000161050 -0.000918336 15 6 0.003604431 0.000773465 -0.005199172 16 6 -0.000914446 -0.000401891 0.001682323 17 6 -0.000930322 0.000053763 0.001156722 18 6 0.001877128 0.000147426 -0.002872977 19 8 -0.001811710 -0.000039278 0.001401692 20 1 0.001097802 -0.000052882 0.000526938 21 1 0.000882740 -0.000433384 -0.000766030 22 8 -0.001490856 -0.000778966 0.001319950 23 8 -0.001742502 0.000491915 0.002059813 ------------------------------------------------------------------- Cartesian Forces: Max 0.005199172 RMS 0.001179983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002367683 RMS 0.000597424 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05550 0.00191 0.01004 0.01311 0.01413 Eigenvalues --- 0.01582 0.01618 0.01787 0.01986 0.02042 Eigenvalues --- 0.02134 0.02306 0.02458 0.02846 0.03130 Eigenvalues --- 0.03415 0.03776 0.04157 0.05036 0.05536 Eigenvalues --- 0.06062 0.07188 0.07329 0.07992 0.08357 Eigenvalues --- 0.12470 0.12843 0.14493 0.14649 0.14998 Eigenvalues --- 0.15693 0.15808 0.16679 0.20027 0.21177 Eigenvalues --- 0.21359 0.24483 0.24875 0.24965 0.25570 Eigenvalues --- 0.28127 0.30868 0.30876 0.30953 0.31047 Eigenvalues --- 0.31363 0.32834 0.33246 0.33426 0.33436 Eigenvalues --- 0.33576 0.33580 0.33875 0.36030 0.39541 Eigenvalues --- 0.40344 0.41293 0.42966 0.47322 0.48996 Eigenvalues --- 0.53005 0.95775 0.95830 Eigenvectors required to have negative eigenvalues: R13 R4 D45 D53 D41 1 0.52077 0.49815 0.19320 0.17639 -0.16442 D49 D57 D50 A40 D33 1 0.15876 -0.15827 -0.15108 0.14084 0.13716 RFO step: Lambda0=2.686042303D-06 Lambda=-9.21854837D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04584395 RMS(Int)= 0.00141657 Iteration 2 RMS(Cart)= 0.00192992 RMS(Int)= 0.00030869 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00030868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81431 0.00237 0.00000 0.00115 0.00115 2.81546 R2 2.63252 0.00121 0.00000 0.00042 0.00044 2.63296 R3 2.08279 0.00032 0.00000 0.00046 0.00046 2.08325 R4 4.07305 -0.00020 0.00000 -0.00062 -0.00038 4.07267 R5 2.87622 0.00114 0.00000 0.00133 0.00117 2.87738 R6 2.12609 0.00055 0.00000 0.00167 0.00167 2.12777 R7 2.12214 0.00049 0.00000 -0.00051 -0.00058 2.12155 R8 2.81332 0.00180 0.00000 -0.00025 -0.00024 2.81308 R9 2.12732 0.00018 0.00000 0.00100 0.00100 2.12832 R10 2.11872 0.00076 0.00000 0.00116 0.00090 2.11963 R11 2.63273 0.00103 0.00000 -0.00046 -0.00043 2.63230 R12 2.08219 0.00035 0.00000 0.00090 0.00090 2.08308 R13 4.08139 0.00036 0.00000 0.00361 0.00389 4.08528 R14 2.63672 0.00195 0.00000 0.00172 0.00177 2.63849 R15 2.07939 0.00016 0.00000 0.00015 0.00015 2.07954 R16 2.07960 0.00024 0.00000 0.00021 0.00021 2.07981 R17 4.17356 -0.00011 0.00000 0.02496 0.02488 4.19843 R18 4.19558 0.00054 0.00000 0.02015 0.01981 4.21539 R19 2.81281 -0.00068 0.00000 -0.00122 -0.00116 2.81164 R20 2.66461 -0.00074 0.00000 -0.00159 -0.00145 2.66316 R21 2.30722 -0.00080 0.00000 -0.00104 -0.00104 2.30618 R22 2.66263 -0.00009 0.00000 0.00037 0.00037 2.66300 R23 2.06719 -0.00058 0.00000 -0.00197 -0.00190 2.06530 R24 2.81747 -0.00086 0.00000 -0.00297 -0.00309 2.81438 R25 2.06650 -0.00030 0.00000 -0.00243 -0.00239 2.06411 R26 2.66285 -0.00073 0.00000 -0.00122 -0.00118 2.66168 R27 2.30699 -0.00101 0.00000 -0.00094 -0.00094 2.30605 A1 2.10055 0.00013 0.00000 -0.00394 -0.00413 2.09642 A2 2.02589 -0.00013 0.00000 -0.00069 -0.00062 2.02527 A3 2.08992 0.00005 0.00000 0.00310 0.00320 2.09312 A4 1.98300 -0.00015 0.00000 -0.00038 -0.00089 1.98211 A5 1.87812 0.00007 0.00000 -0.00344 -0.00328 1.87484 A6 1.92445 0.00018 0.00000 0.00185 0.00169 1.92614 A7 1.90464 0.00003 0.00000 -0.00124 -0.00105 1.90359 A8 1.91151 -0.00007 0.00000 0.00619 0.00642 1.91793 A9 1.85757 -0.00004 0.00000 -0.00345 -0.00336 1.85421 A10 1.97663 0.00018 0.00000 0.00437 0.00377 1.98040 A11 1.90544 -0.00011 0.00000 -0.00127 -0.00097 1.90447 A12 1.92234 0.00006 0.00000 0.00239 0.00247 1.92482 A13 1.87658 -0.00010 0.00000 -0.00311 -0.00296 1.87362 A14 1.91488 0.00005 0.00000 0.00282 0.00290 1.91778 A15 1.86402 -0.00010 0.00000 -0.00599 -0.00603 1.85799 A16 2.08235 0.00011 0.00000 0.00560 0.00542 2.08777 A17 2.03466 -0.00008 0.00000 -0.00497 -0.00490 2.02976 A18 2.09771 -0.00008 0.00000 -0.00192 -0.00182 2.09590 A19 2.05964 0.00009 0.00000 0.00202 0.00185 2.06149 A20 2.10792 0.00006 0.00000 0.00186 0.00192 2.10984 A21 2.10194 -0.00010 0.00000 -0.00226 -0.00221 2.09973 A22 2.06511 -0.00016 0.00000 -0.00117 -0.00136 2.06375 A23 2.10311 0.00027 0.00000 0.00486 0.00493 2.10804 A24 2.10124 -0.00007 0.00000 -0.00198 -0.00192 2.09933 A25 1.77115 0.00044 0.00000 -0.01477 -0.01642 1.75473 A26 1.71446 -0.00051 0.00000 0.01211 0.01101 1.72547 A27 1.90162 0.00016 0.00000 0.00061 0.00016 1.90179 A28 2.35208 0.00000 0.00000 0.00123 0.00045 2.35253 A29 2.02743 -0.00001 0.00000 0.00221 0.00143 2.02887 A30 1.87030 -0.00025 0.00000 -0.00237 -0.00213 1.86818 A31 2.11331 -0.00003 0.00000 -0.00079 -0.00085 2.11246 A32 2.19491 0.00022 0.00000 -0.00060 -0.00081 2.19409 A33 1.86489 0.00000 0.00000 0.00234 0.00227 1.86716 A34 2.20697 0.00051 0.00000 -0.00495 -0.00524 2.20173 A35 2.09639 -0.00032 0.00000 0.00711 0.00749 2.10388 A36 1.90340 0.00009 0.00000 -0.00158 -0.00175 1.90165 A37 2.35055 -0.00002 0.00000 0.00172 0.00160 2.35215 A38 2.02776 0.00002 0.00000 0.00141 0.00130 2.02905 A39 1.88450 -0.00002 0.00000 0.00095 0.00126 1.88576 A40 1.88073 -0.00014 0.00000 -0.02316 -0.02379 1.85695 A41 1.78061 -0.00079 0.00000 0.02751 0.02605 1.80666 D1 -0.48249 0.00003 0.00000 -0.04481 -0.04482 -0.52731 D2 1.62814 0.00001 0.00000 -0.04902 -0.04898 1.57915 D3 -2.63587 0.00008 0.00000 -0.05408 -0.05392 -2.68980 D4 3.04455 -0.00011 0.00000 -0.04130 -0.04135 3.00321 D5 -1.12801 -0.00013 0.00000 -0.04552 -0.04551 -1.17352 D6 0.89117 -0.00006 0.00000 -0.05057 -0.05045 0.84072 D7 0.58156 -0.00023 0.00000 0.00347 0.00349 0.58505 D8 -2.73655 0.00007 0.00000 0.01418 0.01419 -2.72236 D9 -2.95953 -0.00012 0.00000 -0.00107 -0.00104 -2.96057 D10 0.00555 0.00018 0.00000 0.00964 0.00966 0.01521 D11 -0.11097 0.00017 0.00000 0.06071 0.06070 -0.05027 D12 1.97917 0.00007 0.00000 0.05871 0.05872 2.03788 D13 -2.26255 -0.00007 0.00000 0.05209 0.05227 -2.21027 D14 -2.20664 0.00017 0.00000 0.06621 0.06618 -2.14046 D15 -0.11651 0.00007 0.00000 0.06421 0.06420 -0.05231 D16 1.92497 -0.00008 0.00000 0.05759 0.05776 1.98272 D17 2.04946 0.00024 0.00000 0.06758 0.06721 2.11667 D18 -2.14358 0.00015 0.00000 0.06558 0.06523 -2.07836 D19 -0.10211 0.00000 0.00000 0.05895 0.05878 -0.04333 D20 0.48358 0.00007 0.00000 0.06570 0.06566 0.54924 D21 -1.71085 0.00018 0.00000 0.06050 0.06100 -1.64985 D22 2.51562 0.00021 0.00000 0.06066 0.06077 2.57639 D23 0.64823 -0.00024 0.00000 -0.04483 -0.04477 0.60345 D24 -2.88131 -0.00039 0.00000 -0.04882 -0.04875 -2.93006 D25 -1.45834 -0.00014 0.00000 -0.04381 -0.04386 -1.50221 D26 1.29531 -0.00029 0.00000 -0.04781 -0.04784 1.24747 D27 2.80390 0.00000 0.00000 -0.03648 -0.03662 2.76729 D28 -0.72563 -0.00014 0.00000 -0.04048 -0.04060 -0.76623 D29 1.50302 0.00010 0.00000 0.05714 0.05643 1.55945 D30 -0.68419 -0.00021 0.00000 0.04793 0.04781 -0.63639 D31 -2.71307 -0.00006 0.00000 0.05344 0.05311 -2.65996 D32 -0.60035 0.00011 0.00000 0.00341 0.00339 -0.59695 D33 2.71748 -0.00020 0.00000 -0.00668 -0.00670 2.71078 D34 2.94340 0.00026 0.00000 0.00815 0.00813 2.95153 D35 -0.02196 -0.00005 0.00000 -0.00194 -0.00196 -0.02392 D36 -0.02699 0.00014 0.00000 0.01702 0.01700 -0.00999 D37 -2.99226 -0.00019 0.00000 0.00561 0.00564 -2.98662 D38 2.93900 0.00047 0.00000 0.02751 0.02746 2.96646 D39 -0.02628 0.00014 0.00000 0.01610 0.01610 -0.01017 D40 0.51802 -0.00063 0.00000 -0.10707 -0.10705 0.41097 D41 -0.19697 -0.00098 0.00000 -0.08383 -0.08366 -0.28064 D42 0.01004 0.00105 0.00000 0.01067 0.01058 0.02062 D43 2.70130 0.00099 0.00000 0.00294 0.00285 2.70415 D44 -3.05754 -0.00174 0.00000 -0.06252 -0.06252 -3.12006 D45 -0.36628 -0.00180 0.00000 -0.07024 -0.07025 -0.43653 D46 -0.01047 -0.00124 0.00000 -0.00141 -0.00138 -0.01185 D47 3.07259 0.00097 0.00000 0.05643 0.05643 3.12902 D48 -0.00550 -0.00045 0.00000 -0.01499 -0.01492 -0.02043 D49 2.63163 -0.00020 0.00000 -0.00333 -0.00303 2.62860 D50 -2.66982 -0.00029 0.00000 -0.00671 -0.00669 -2.67651 D51 -0.03269 -0.00004 0.00000 0.00495 0.00521 -0.02748 D52 2.31953 0.00015 0.00000 0.07237 0.07299 2.39252 D53 -1.36016 -0.00007 0.00000 0.06266 0.06339 -1.29677 D54 -0.00074 -0.00030 0.00000 0.01469 0.01463 0.01389 D55 3.07789 0.00159 0.00000 0.04758 0.04761 3.12550 D56 -2.67619 -0.00081 0.00000 0.00798 0.00783 -2.66836 D57 0.40244 0.00108 0.00000 0.04086 0.04081 0.44325 D58 1.13457 0.00078 0.00000 0.08301 0.08299 1.21755 D59 -2.57125 0.00118 0.00000 0.09421 0.09434 -2.47691 D60 0.00704 0.00096 0.00000 -0.00798 -0.00795 -0.00091 D61 -3.08467 -0.00054 0.00000 -0.03407 -0.03410 -3.11877 Item Value Threshold Converged? Maximum Force 0.002368 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.184396 0.001800 NO RMS Displacement 0.045787 0.001200 NO Predicted change in Energy=-5.240127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307341 1.360811 0.295359 2 6 0 -2.397737 0.757884 -0.521492 3 6 0 -2.416796 -0.764155 -0.482983 4 6 0 -1.300962 -1.351179 0.308409 5 6 0 -0.837459 -0.687655 1.442081 6 6 0 -0.846822 0.708533 1.437177 7 1 0 -3.380124 -1.109204 -0.012447 8 1 0 -3.374706 1.148255 -0.120320 9 1 0 -2.330899 1.112242 -1.584680 10 1 0 -1.169723 2.449579 0.190702 11 1 0 -1.144585 -2.437057 0.201051 12 1 0 -0.332417 -1.236745 2.251040 13 1 0 -0.357281 1.269665 2.247591 14 1 0 -2.405368 -1.179658 -1.524780 15 6 0 1.450514 -1.154863 -0.287642 16 6 0 0.254038 -0.690314 -1.040210 17 6 0 0.274695 0.718585 -1.019719 18 6 0 1.469704 1.124601 -0.229068 19 8 0 2.152970 -0.032104 0.194072 20 1 0 -0.197957 -1.310454 -1.818397 21 1 0 -0.134645 1.380211 -1.786380 22 8 0 1.967984 2.192388 0.088276 23 8 0 1.925187 -2.245818 -0.015929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489875 0.000000 3 C 2.520355 1.522646 0.000000 4 C 2.712029 2.517895 1.488618 0.000000 5 C 2.394155 2.894766 2.491191 1.392951 0.000000 6 C 1.393303 2.498831 2.884553 2.392232 1.396228 7 H 3.239158 2.170306 1.126260 2.117643 2.959476 8 H 2.119426 1.125965 2.169430 3.275880 3.499898 9 H 2.154995 1.122678 2.177609 3.273072 3.825085 10 H 1.102410 2.208409 3.512425 3.804844 3.393904 11 H 3.802524 3.507151 2.210209 1.102321 2.166770 12 H 3.394475 3.991369 3.470282 2.173704 1.100445 13 H 2.173047 3.477528 3.979203 3.394081 2.170373 14 H 3.312484 2.181906 1.121657 2.147024 3.391559 15 C 3.778131 4.303757 3.891902 2.822134 2.906036 16 C 2.903234 3.065658 2.729343 2.161838 2.711668 17 C 2.155162 2.718762 3.119412 2.920710 3.045465 18 C 2.835983 3.895779 4.328597 3.754325 3.376390 19 O 3.731518 4.673869 4.677293 3.699011 3.306046 20 H 3.582506 3.286185 2.646700 2.396160 3.380467 21 H 2.389400 2.666237 3.391956 3.634410 3.897818 22 O 3.385581 4.635638 5.319190 4.826110 4.242399 23 O 4.853238 5.288241 4.611538 3.363572 3.490828 6 7 8 9 10 6 C 0.000000 7 H 3.438487 0.000000 8 H 3.001559 2.260041 0.000000 9 H 3.390735 2.916781 1.798661 0.000000 10 H 2.165457 4.194291 2.579173 2.507744 0.000000 11 H 3.392847 2.608910 4.234523 4.146529 4.886712 12 H 2.170505 3.798441 4.535096 4.921831 4.305236 13 H 1.100586 4.461431 3.837525 4.313496 2.506601 14 H 3.842853 1.800629 2.886400 2.293892 4.200126 15 C 3.424178 4.838686 5.349308 4.595776 4.481792 16 C 3.050592 3.799855 4.170650 3.198055 3.660761 17 C 2.700785 4.208694 3.783076 2.695044 2.558867 18 C 2.883709 5.343934 4.845689 4.035148 2.983010 19 O 3.330556 5.640738 5.661033 4.957678 4.147174 20 H 3.885369 3.664443 4.361244 3.236282 4.372488 21 H 3.368927 4.458381 3.650693 2.221716 2.474629 22 O 3.456081 6.285930 5.447758 4.737709 3.149896 23 O 4.303921 5.425701 6.294402 5.643741 5.627425 11 12 13 14 15 11 H 0.000000 12 H 2.510542 0.000000 13 H 4.306735 2.506536 0.000000 14 H 2.479742 4.307807 4.942128 0.000000 15 C 2.935538 3.103297 3.946374 4.049562 0.000000 16 C 2.558904 3.387454 3.876192 2.747127 1.487857 17 C 3.669157 3.858726 3.373188 3.322822 2.329870 18 C 4.439022 3.869693 3.081032 4.690912 2.280296 19 O 4.081387 3.443751 3.494697 5.004975 1.409284 20 H 2.498701 4.072324 4.818159 2.230690 2.254967 21 H 4.420566 4.815427 4.041623 3.431843 3.344480 22 O 5.579657 4.661368 3.304682 5.753160 3.407811 23 O 3.083367 3.354721 4.763592 4.708188 1.220379 16 17 18 19 20 16 C 0.000000 17 C 1.409200 0.000000 18 C 2.330174 1.489304 0.000000 19 O 2.358524 2.358971 1.408498 0.000000 20 H 1.092908 2.231207 3.352096 3.348294 0.000000 21 H 2.234932 1.092281 2.250443 3.339163 2.691600 22 O 3.538511 2.503393 1.220312 2.234677 4.538348 23 O 2.502296 3.538277 3.407728 2.235288 2.937948 21 22 23 21 H 0.000000 22 O 2.931726 0.000000 23 O 4.530507 4.439635 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314548 -1.362661 0.260888 2 6 0 2.393865 -0.735897 -0.552727 3 6 0 2.403178 0.785143 -0.483434 4 6 0 1.290326 1.348401 0.329145 5 6 0 0.840988 0.658888 1.452969 6 6 0 0.859553 -0.736817 1.419591 7 1 0 3.368209 1.127114 -0.014144 8 1 0 3.376811 -1.127676 -0.167857 9 1 0 2.320238 -1.069066 -1.622299 10 1 0 1.183247 -2.449992 0.135278 11 1 0 1.125845 2.435146 0.245220 12 1 0 0.339295 1.188015 2.277171 13 1 0 0.380723 -1.317583 2.222538 14 1 0 2.380043 1.221601 -1.516431 15 6 0 -1.464813 1.145524 -0.247476 16 6 0 -0.271801 0.704473 -1.019432 17 6 0 -0.282952 -0.704660 -1.027425 18 6 0 -1.468406 -1.134736 -0.235113 19 8 0 -2.155653 0.008480 0.217230 20 1 0 0.169372 1.343324 -1.788641 21 1 0 0.124154 -1.347805 -1.810819 22 8 0 -1.956859 -2.212101 0.064653 23 8 0 -1.944346 2.227494 0.050375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580841 0.8583236 0.6511326 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6854498535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.007136 0.002159 -0.003838 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514067189089E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9989 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 0.000599925 0.000740831 -0.000784150 2 6 -0.001445366 -0.000299666 -0.000342836 3 6 -0.000730980 0.000018629 -0.000473874 4 6 0.001171485 -0.001084937 0.000111761 5 6 0.000451248 0.000118465 0.000864387 6 6 0.000004703 0.000079290 0.000880918 7 1 -0.000178965 0.000068358 -0.000110728 8 1 -0.000260537 -0.000088272 0.000137943 9 1 0.000403622 0.000159308 0.000200932 10 1 0.000246256 0.000098565 0.000030571 11 1 0.000106489 -0.000101092 0.000162597 12 1 0.000080222 -0.000187836 -0.000038756 13 1 0.000107312 0.000193257 -0.000118479 14 1 -0.000296975 0.000483369 -0.000704064 15 6 -0.000717166 0.000328196 0.000858303 16 6 -0.000832985 -0.000044823 -0.000720488 17 6 -0.001439135 0.000195609 0.001885813 18 6 0.001191446 -0.000443551 -0.002428669 19 8 0.000345843 -0.000275054 0.000699186 20 1 0.000827575 -0.000403570 -0.000199138 21 1 0.000108377 0.000342706 -0.000559919 22 8 -0.000147516 0.000401677 0.000753738 23 8 0.000405120 -0.000299460 -0.000105047 ------------------------------------------------------------------- Cartesian Forces: Max 0.002428669 RMS 0.000649281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002018193 RMS 0.000334732 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06208 0.00062 0.01028 0.01302 0.01401 Eigenvalues --- 0.01569 0.01649 0.01815 0.01994 0.02001 Eigenvalues --- 0.02140 0.02351 0.02480 0.02820 0.03102 Eigenvalues --- 0.03315 0.03771 0.04128 0.05016 0.05514 Eigenvalues --- 0.06060 0.07197 0.07376 0.08110 0.08361 Eigenvalues --- 0.12540 0.12851 0.14491 0.14651 0.15012 Eigenvalues --- 0.15724 0.15817 0.16700 0.20041 0.21176 Eigenvalues --- 0.21368 0.24481 0.24933 0.25004 0.25633 Eigenvalues --- 0.28170 0.30870 0.30880 0.30956 0.31057 Eigenvalues --- 0.31363 0.32839 0.33291 0.33435 0.33440 Eigenvalues --- 0.33576 0.33581 0.33879 0.36106 0.39628 Eigenvalues --- 0.40332 0.41336 0.42967 0.47326 0.48993 Eigenvalues --- 0.52982 0.95776 0.95831 Eigenvectors required to have negative eigenvalues: R13 R4 D45 D49 D50 1 0.52650 0.50775 0.17927 0.16279 -0.15748 D53 D57 A40 D41 D32 1 0.15500 -0.15314 0.13985 -0.13656 0.13249 RFO step: Lambda0=1.072367823D-05 Lambda=-6.11401967D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05971851 RMS(Int)= 0.00268130 Iteration 2 RMS(Cart)= 0.00363493 RMS(Int)= 0.00079099 Iteration 3 RMS(Cart)= 0.00000778 RMS(Int)= 0.00079098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81546 0.00099 0.00000 -0.00058 -0.00057 2.81489 R2 2.63296 0.00095 0.00000 -0.00131 -0.00114 2.63182 R3 2.08325 0.00013 0.00000 0.00063 0.00063 2.08388 R4 4.07267 -0.00021 0.00000 0.02778 0.02904 4.10171 R5 2.87738 0.00030 0.00000 0.00121 0.00118 2.87856 R6 2.12777 0.00024 0.00000 0.00295 0.00295 2.13071 R7 2.12155 -0.00002 0.00000 -0.00343 -0.00376 2.11780 R8 2.81308 0.00202 0.00000 0.00858 0.00854 2.82162 R9 2.12832 0.00009 0.00000 0.00147 0.00147 2.12979 R10 2.11963 0.00062 0.00000 0.00312 0.00275 2.12237 R11 2.63230 0.00103 0.00000 -0.00080 -0.00074 2.63155 R12 2.08308 0.00010 0.00000 0.00106 0.00106 2.08414 R13 4.08528 -0.00039 0.00000 0.00414 0.00461 4.08990 R14 2.63849 0.00066 0.00000 0.00689 0.00714 2.64563 R15 2.07954 0.00010 0.00000 0.00056 0.00056 2.08010 R16 2.07981 0.00006 0.00000 -0.00003 -0.00003 2.07977 R17 4.19843 0.00000 0.00000 0.10046 0.09976 4.29820 R18 4.21539 0.00020 0.00000 0.03178 0.03119 4.24658 R19 2.81164 0.00040 0.00000 0.00451 0.00396 2.81560 R20 2.66316 0.00002 0.00000 -0.00037 -0.00018 2.66298 R21 2.30618 0.00040 0.00000 0.00052 0.00052 2.30670 R22 2.66300 0.00029 0.00000 -0.00170 -0.00245 2.66055 R23 2.06530 -0.00006 0.00000 -0.00084 -0.00095 2.06435 R24 2.81438 0.00032 0.00000 0.00171 0.00194 2.81632 R25 2.06411 0.00048 0.00000 0.00198 0.00180 2.06591 R26 2.66168 0.00034 0.00000 0.00285 0.00352 2.66520 R27 2.30605 0.00049 0.00000 0.00110 0.00110 2.30715 A1 2.09642 0.00007 0.00000 -0.00711 -0.00794 2.08849 A2 2.02527 0.00016 0.00000 0.00457 0.00505 2.03032 A3 2.09312 -0.00023 0.00000 0.00416 0.00447 2.09760 A4 1.98211 0.00011 0.00000 -0.00112 -0.00281 1.97930 A5 1.87484 0.00011 0.00000 0.00136 0.00230 1.87713 A6 1.92614 -0.00036 0.00000 -0.01418 -0.01457 1.91157 A7 1.90359 -0.00007 0.00000 0.00412 0.00420 1.90779 A8 1.91793 0.00013 0.00000 0.00811 0.00938 1.92731 A9 1.85421 0.00009 0.00000 0.00200 0.00179 1.85600 A10 1.98040 -0.00009 0.00000 0.00230 0.00081 1.98121 A11 1.90447 -0.00013 0.00000 0.00089 0.00113 1.90560 A12 1.92482 -0.00023 0.00000 -0.00805 -0.00712 1.91769 A13 1.87362 0.00013 0.00000 0.00138 0.00206 1.87568 A14 1.91778 0.00032 0.00000 0.01263 0.01251 1.93029 A15 1.85799 0.00001 0.00000 -0.00981 -0.01002 1.84797 A16 2.08777 -0.00002 0.00000 0.00889 0.00821 2.09598 A17 2.02976 0.00020 0.00000 -0.00352 -0.00315 2.02661 A18 2.09590 -0.00013 0.00000 -0.00536 -0.00504 2.09085 A19 2.06149 -0.00013 0.00000 0.00095 0.00058 2.06207 A20 2.10984 -0.00012 0.00000 -0.00068 -0.00050 2.10934 A21 2.09973 0.00024 0.00000 -0.00022 -0.00001 2.09972 A22 2.06375 0.00010 0.00000 -0.00319 -0.00345 2.06030 A23 2.10804 -0.00025 0.00000 0.00303 0.00316 2.11120 A24 2.09933 0.00014 0.00000 0.00030 0.00047 2.09980 A25 1.75473 0.00019 0.00000 -0.03174 -0.03526 1.71947 A26 1.72547 0.00002 0.00000 0.02367 0.02120 1.74667 A27 1.90179 0.00024 0.00000 -0.00043 -0.00223 1.89955 A28 2.35253 0.00001 0.00000 0.00053 -0.00025 2.35228 A29 2.02887 -0.00026 0.00000 -0.00016 -0.00095 2.02791 A30 1.86818 -0.00004 0.00000 0.00266 0.00187 1.87005 A31 2.11246 -0.00015 0.00000 -0.00077 0.00014 2.11261 A32 2.19409 0.00025 0.00000 0.00674 0.00647 2.20056 A33 1.86716 -0.00019 0.00000 -0.00143 -0.00176 1.86540 A34 2.20173 0.00007 0.00000 -0.01578 -0.01657 2.18516 A35 2.10388 -0.00009 0.00000 0.00174 0.00232 2.10620 A36 1.90165 0.00028 0.00000 0.00213 0.00024 1.90188 A37 2.35215 -0.00006 0.00000 0.00143 -0.00125 2.35090 A38 2.02905 -0.00020 0.00000 -0.00043 -0.00310 2.02596 A39 1.88576 -0.00028 0.00000 -0.00090 -0.00018 1.88558 A40 1.85695 -0.00043 0.00000 -0.04141 -0.04356 1.81339 A41 1.80666 -0.00035 0.00000 0.04603 0.04334 1.84999 D1 -0.52731 -0.00015 0.00000 -0.08417 -0.08410 -0.61140 D2 1.57915 -0.00009 0.00000 -0.07875 -0.07898 1.50017 D3 -2.68980 -0.00012 0.00000 -0.08304 -0.08318 -2.77297 D4 3.00321 -0.00010 0.00000 -0.08960 -0.08954 2.91367 D5 -1.17352 -0.00004 0.00000 -0.08419 -0.08442 -1.25794 D6 0.84072 -0.00007 0.00000 -0.08848 -0.08862 0.75210 D7 0.58505 0.00005 0.00000 0.01186 0.01150 0.59654 D8 -2.72236 -0.00002 0.00000 0.01288 0.01274 -2.70962 D9 -2.96057 0.00009 0.00000 0.01746 0.01713 -2.94344 D10 0.01521 0.00002 0.00000 0.01848 0.01838 0.03358 D11 -0.05027 0.00023 0.00000 0.10775 0.10778 0.05751 D12 2.03788 0.00024 0.00000 0.11160 0.11170 2.14959 D13 -2.21027 0.00005 0.00000 0.09565 0.09623 -2.11404 D14 -2.14046 0.00007 0.00000 0.10387 0.10375 -2.03671 D15 -0.05231 0.00008 0.00000 0.10772 0.10767 0.05537 D16 1.98272 -0.00011 0.00000 0.09177 0.09220 2.07493 D17 2.11667 -0.00007 0.00000 0.09456 0.09380 2.21047 D18 -2.07836 -0.00005 0.00000 0.09841 0.09772 -1.98064 D19 -0.04333 -0.00025 0.00000 0.08245 0.08225 0.03892 D20 0.54924 0.00012 0.00000 0.09325 0.09160 0.64084 D21 -1.64985 0.00015 0.00000 0.09900 0.09893 -1.55093 D22 2.57639 0.00012 0.00000 0.08878 0.08796 2.66435 D23 0.60345 -0.00018 0.00000 -0.07565 -0.07583 0.52762 D24 -2.93006 -0.00007 0.00000 -0.07696 -0.07701 -3.00708 D25 -1.50221 -0.00005 0.00000 -0.07914 -0.07917 -1.58138 D26 1.24747 0.00006 0.00000 -0.08045 -0.08036 1.16711 D27 2.76729 -0.00030 0.00000 -0.07483 -0.07494 2.69235 D28 -0.76623 -0.00019 0.00000 -0.07615 -0.07613 -0.84235 D29 1.55945 0.00028 0.00000 0.09569 0.09496 1.65441 D30 -0.63639 0.00033 0.00000 0.08942 0.09006 -0.54632 D31 -2.65996 0.00000 0.00000 0.08678 0.08688 -2.57309 D32 -0.59695 0.00009 0.00000 0.00297 0.00326 -0.59369 D33 2.71078 0.00017 0.00000 0.00266 0.00281 2.71359 D34 2.95153 -0.00010 0.00000 0.00375 0.00392 2.95544 D35 -0.02392 -0.00002 0.00000 0.00345 0.00346 -0.02046 D36 -0.00999 0.00007 0.00000 0.02903 0.02906 0.01907 D37 -2.98662 0.00018 0.00000 0.02774 0.02755 -2.95907 D38 2.96646 -0.00005 0.00000 0.02929 0.02946 2.99592 D39 -0.01017 0.00006 0.00000 0.02799 0.02795 0.01778 D40 0.41097 0.00010 0.00000 -0.14449 -0.14491 0.26606 D41 -0.28064 -0.00020 0.00000 -0.12776 -0.12737 -0.40801 D42 0.02062 -0.00042 0.00000 -0.08329 -0.08336 -0.06274 D43 2.70415 -0.00022 0.00000 -0.06438 -0.06454 2.63961 D44 -3.12006 0.00001 0.00000 0.01156 0.01155 -3.10851 D45 -0.43653 0.00021 0.00000 0.03048 0.03037 -0.40616 D46 -0.01185 -0.00001 0.00000 0.04833 0.04822 0.03637 D47 3.12902 -0.00035 0.00000 -0.02673 -0.02682 3.10220 D48 -0.02043 0.00066 0.00000 0.08214 0.08217 0.06174 D49 2.62860 0.00017 0.00000 0.05156 0.05213 2.68073 D50 -2.67651 0.00059 0.00000 0.06470 0.06436 -2.61215 D51 -0.02748 0.00010 0.00000 0.03411 0.03432 0.00684 D52 2.39252 -0.00022 0.00000 0.06019 0.06107 2.45359 D53 -1.29677 -0.00009 0.00000 0.08114 0.08191 -1.21486 D54 0.01389 -0.00068 0.00000 -0.05545 -0.05546 -0.04157 D55 3.12550 0.00026 0.00000 0.08369 0.08351 -3.07418 D56 -2.66836 -0.00029 0.00000 -0.02105 -0.02072 -2.68908 D57 0.44325 0.00065 0.00000 0.11809 0.11825 0.56150 D58 1.21755 0.00017 0.00000 0.09770 0.09749 1.31505 D59 -2.47691 -0.00039 0.00000 0.06164 0.06159 -2.41532 D60 -0.00091 0.00041 0.00000 0.00302 0.00302 0.00211 D61 -3.11877 -0.00033 0.00000 -0.10715 -0.10690 3.05751 Item Value Threshold Converged? Maximum Force 0.002018 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.226980 0.001800 NO RMS Displacement 0.059499 0.001200 NO Predicted change in Energy=-3.989383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300627 1.360825 0.303057 2 6 0 -2.428569 0.779953 -0.477436 3 6 0 -2.413840 -0.742639 -0.520391 4 6 0 -1.318492 -1.350966 0.291772 5 6 0 -0.852277 -0.702332 1.432446 6 6 0 -0.831619 0.697520 1.434279 7 1 0 -3.391004 -1.133943 -0.117591 8 1 0 -3.388202 1.130192 -0.000207 9 1 0 -2.421111 1.200637 -1.516145 10 1 0 -1.131222 2.444112 0.185441 11 1 0 -1.184832 -2.440766 0.187772 12 1 0 -0.367265 -1.266057 2.243994 13 1 0 -0.315954 1.244345 2.238222 14 1 0 -2.357758 -1.094053 -1.585635 15 6 0 1.458769 -1.143579 -0.212716 16 6 0 0.281572 -0.720864 -1.022333 17 6 0 0.270234 0.686940 -1.034653 18 6 0 1.489948 1.135909 -0.305398 19 8 0 2.178824 0.003514 0.176531 20 1 0 -0.137580 -1.374386 -1.790817 21 1 0 -0.169559 1.306749 -1.820512 22 8 0 1.940366 2.220456 0.028458 23 8 0 1.950469 -2.218016 0.093575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489575 0.000000 3 C 2.518307 1.523269 0.000000 4 C 2.711872 2.522848 1.493137 0.000000 5 C 2.394400 2.886089 2.500735 1.392558 0.000000 6 C 1.392698 2.492329 2.897968 2.395550 1.400005 7 H 3.281842 2.172272 1.127039 2.123672 3.005668 8 H 2.122058 1.127525 2.174275 3.244240 3.441156 9 H 2.142578 1.120690 2.183552 3.315872 3.844049 10 H 1.102743 2.211773 3.506949 3.801183 3.396018 11 H 3.805100 3.516022 2.212598 1.102880 2.163783 12 H 3.396897 3.980114 3.479118 2.173296 1.100742 13 H 2.174399 3.471829 3.994894 3.395495 2.174044 14 H 3.272782 2.178305 1.123112 2.161188 3.395398 15 C 3.761958 4.345278 3.905447 2.830317 2.870922 16 C 2.931457 3.145508 2.741836 2.164279 2.704052 17 C 2.170529 2.757296 3.084221 2.904568 3.045765 18 C 2.864981 3.938410 4.337595 3.798486 3.447499 19 O 3.736961 4.717902 4.704786 3.752215 3.356056 20 H 3.635707 3.408046 2.682246 2.394218 3.369254 21 H 2.406613 2.680391 3.305617 3.584025 3.883844 22 O 3.364284 4.628020 5.295308 4.841956 4.279337 23 O 4.839588 5.337587 4.647675 3.387796 3.456191 6 7 8 9 10 6 C 0.000000 7 H 3.508990 0.000000 8 H 2.963288 2.267177 0.000000 9 H 3.388896 2.889102 1.799527 0.000000 10 H 2.167935 4.242749 2.618169 2.470919 0.000000 11 H 3.395199 2.582291 4.200228 4.206130 4.885172 12 H 2.174142 3.838950 4.461447 4.943835 4.311220 13 H 1.100568 4.545552 3.802934 4.304517 2.513565 14 H 3.828670 1.795645 2.919360 2.296615 4.142428 15 C 3.368696 4.850716 5.358015 4.716751 4.442759 16 C 3.047286 3.804866 4.235374 3.352686 3.670392 17 C 2.703668 4.190619 3.827625 2.781916 2.557414 18 C 2.933996 5.386204 4.887691 4.094689 2.970328 19 O 3.335617 5.692390 5.682642 5.045558 4.112542 20 H 3.895604 3.666370 4.477247 3.452637 4.412919 21 H 3.376855 4.385730 3.701939 2.274508 2.498448 22 O 3.461151 6.300542 5.439039 4.737965 3.083719 23 O 4.247098 5.454461 6.302436 5.778330 5.589337 11 12 13 14 15 11 H 0.000000 12 H 2.505275 0.000000 13 H 4.305732 2.510932 0.000000 14 H 2.516817 4.319457 4.925337 0.000000 15 C 2.971819 3.063466 3.854727 4.056259 0.000000 16 C 2.563739 3.374480 3.853609 2.724452 1.489953 17 C 3.659793 3.869125 3.371354 3.222089 2.332165 18 C 4.493358 3.964603 3.121385 4.627805 2.281584 19 O 4.157982 3.516928 3.466143 4.989034 1.409189 20 H 2.479661 4.042795 4.808610 2.247193 2.256547 21 H 4.371253 4.814418 4.061853 3.256874 3.352695 22 O 5.614199 4.731758 3.305576 5.662608 3.406880 23 O 3.144615 3.301881 4.660915 4.758556 1.220655 16 17 18 19 20 16 C 0.000000 17 C 1.407903 0.000000 18 C 2.328471 1.490332 0.000000 19 O 2.358297 2.361515 1.410363 0.000000 20 H 1.092405 2.233195 3.340195 3.336884 0.000000 21 H 2.225269 1.093231 2.253602 3.346864 2.681490 22 O 3.536541 2.504240 1.220892 2.234640 4.533268 23 O 2.504383 3.540460 3.408823 2.234776 2.936425 21 22 23 21 H 0.000000 22 O 2.950480 0.000000 23 O 4.536762 4.438961 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.308633 -1.347953 0.317159 2 6 0 2.428125 -0.772072 -0.479040 3 6 0 2.404194 0.749618 -0.544127 4 6 0 1.310525 1.363439 0.266162 5 6 0 0.855441 0.728895 1.419189 6 6 0 0.843003 -0.670875 1.441597 7 1 0 3.381609 1.152407 -0.153438 8 1 0 3.392834 -1.109746 -0.002990 9 1 0 2.416477 -1.207953 -1.511426 10 1 0 1.144832 -2.433805 0.216477 11 1 0 1.169814 2.450811 0.147131 12 1 0 0.372343 1.301633 2.225552 13 1 0 0.335716 -1.208838 2.256770 14 1 0 2.339227 1.085069 -1.614002 15 6 0 -1.468648 1.132671 -0.217199 16 6 0 -0.294205 0.704947 -1.028184 17 6 0 -0.274693 -0.702797 -1.020020 18 6 0 -1.487055 -1.148071 -0.276381 19 8 0 -2.179456 -0.012735 0.193424 20 1 0 0.116175 1.349557 -1.808834 21 1 0 0.163681 -1.331497 -1.799584 22 8 0 -1.928958 -2.230194 0.076193 23 8 0 -1.964666 2.208623 0.076558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2602651 0.8521309 0.6469871 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1318905074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.010327 0.000318 -0.001611 Ang= 1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503936357958E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9989 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 0.001292544 0.000721731 0.002009188 2 6 0.001009740 -0.000194114 -0.000114876 3 6 0.000200221 -0.000206537 0.000329402 4 6 -0.002458788 -0.000406863 -0.000295356 5 6 -0.000194125 0.002413818 -0.000116397 6 6 -0.000515539 -0.001974731 -0.000133849 7 1 0.000593852 0.000510588 0.000396939 8 1 0.000878397 -0.000550160 -0.000110296 9 1 -0.000367981 -0.000681961 -0.001551086 10 1 -0.000143575 -0.000240154 0.000417749 11 1 0.000014251 0.000345063 -0.000302940 12 1 0.000275041 0.000088758 -0.000426632 13 1 0.000099042 -0.000032810 -0.000275969 14 1 0.001182731 -0.000064350 0.000637047 15 6 0.005574621 0.000571036 -0.009666106 16 6 -0.003789278 0.000222940 0.005122664 17 6 0.004102320 -0.000695685 -0.006495744 18 6 -0.007428210 -0.000110253 0.011188581 19 8 -0.000752060 0.000508977 0.000144623 20 1 0.000162937 -0.000690350 0.000307380 21 1 -0.000204459 0.000754790 0.000626499 22 8 0.002324076 -0.000563510 -0.004247510 23 8 -0.001855758 0.000273776 0.002556688 ------------------------------------------------------------------- Cartesian Forces: Max 0.011188581 RMS 0.002618136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003638076 RMS 0.000977514 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06159 -0.00168 0.00811 0.01207 0.01352 Eigenvalues --- 0.01640 0.01771 0.01845 0.02015 0.02145 Eigenvalues --- 0.02322 0.02564 0.02709 0.02994 0.03216 Eigenvalues --- 0.03456 0.04000 0.04137 0.05087 0.05509 Eigenvalues --- 0.06079 0.07209 0.07433 0.08276 0.08352 Eigenvalues --- 0.12434 0.13019 0.14491 0.14689 0.14888 Eigenvalues --- 0.15725 0.15805 0.16689 0.20022 0.21142 Eigenvalues --- 0.21381 0.24458 0.24841 0.24888 0.25737 Eigenvalues --- 0.28201 0.30870 0.30881 0.30922 0.31079 Eigenvalues --- 0.31358 0.32837 0.33309 0.33432 0.33458 Eigenvalues --- 0.33576 0.33584 0.33900 0.36163 0.39667 Eigenvalues --- 0.40674 0.41347 0.42968 0.47315 0.49036 Eigenvalues --- 0.52947 0.95776 0.95832 Eigenvectors required to have negative eigenvalues: R13 R4 D49 D57 D50 1 -0.52243 -0.51434 -0.16057 0.15883 0.15634 D45 D32 D53 D7 D41 1 -0.14406 -0.14016 -0.13965 0.13679 0.13607 RFO step: Lambda0=1.231621532D-06 Lambda=-3.09519167D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08005115 RMS(Int)= 0.00480945 Iteration 2 RMS(Cart)= 0.00651370 RMS(Int)= 0.00148056 Iteration 3 RMS(Cart)= 0.00005538 RMS(Int)= 0.00148044 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00148044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81489 0.00148 0.00000 0.00460 0.00486 2.81975 R2 2.63182 -0.00081 0.00000 -0.00040 0.00000 2.63181 R3 2.08388 -0.00030 0.00000 -0.00018 -0.00018 2.08371 R4 4.10171 -0.00054 0.00000 -0.02637 -0.02366 4.07805 R5 2.87856 -0.00077 0.00000 -0.00185 -0.00242 2.87615 R6 2.13071 -0.00097 0.00000 -0.00372 -0.00372 2.12700 R7 2.11780 0.00156 0.00000 0.00747 0.00708 2.12488 R8 2.82162 -0.00225 0.00000 -0.00397 -0.00419 2.81743 R9 2.12979 -0.00055 0.00000 -0.00203 -0.00203 2.12776 R10 2.12237 -0.00032 0.00000 0.00050 0.00024 2.12261 R11 2.63155 0.00017 0.00000 0.00142 0.00112 2.63268 R12 2.08414 -0.00031 0.00000 0.00007 0.00007 2.08422 R13 4.08990 0.00023 0.00000 -0.02996 -0.03119 4.05871 R14 2.64563 -0.00199 0.00000 -0.00761 -0.00748 2.63815 R15 2.08010 -0.00024 0.00000 -0.00088 -0.00088 2.07922 R16 2.07977 -0.00017 0.00000 -0.00072 -0.00072 2.07905 R17 4.29820 -0.00073 0.00000 0.15252 0.14999 4.44819 R18 4.24658 -0.00082 0.00000 0.07788 0.07914 4.32571 R19 2.81560 -0.00102 0.00000 0.00081 -0.00029 2.81531 R20 2.66298 -0.00048 0.00000 -0.00041 -0.00012 2.66287 R21 2.30670 -0.00035 0.00000 -0.00033 -0.00033 2.30637 R22 2.66055 0.00007 0.00000 0.00003 -0.00053 2.66002 R23 2.06435 -0.00038 0.00000 -0.00219 -0.00103 2.06331 R24 2.81632 -0.00111 0.00000 -0.00323 -0.00273 2.81359 R25 2.06591 -0.00057 0.00000 -0.00342 -0.00404 2.06187 R26 2.66520 -0.00107 0.00000 -0.00206 -0.00080 2.66440 R27 2.30715 -0.00080 0.00000 -0.00020 -0.00020 2.30695 A1 2.08849 -0.00043 0.00000 -0.01484 -0.01590 2.07259 A2 2.03032 0.00048 0.00000 0.00727 0.00766 2.03798 A3 2.09760 0.00001 0.00000 0.00045 0.00075 2.09835 A4 1.97930 -0.00007 0.00000 -0.01071 -0.01424 1.96506 A5 1.87713 -0.00026 0.00000 0.00190 0.00307 1.88020 A6 1.91157 0.00129 0.00000 0.01304 0.01382 1.92539 A7 1.90779 -0.00038 0.00000 0.00921 0.01053 1.91832 A8 1.92731 -0.00060 0.00000 -0.01893 -0.01736 1.90995 A9 1.85600 0.00003 0.00000 0.00725 0.00592 1.86192 A10 1.98121 0.00021 0.00000 -0.00043 -0.00108 1.98013 A11 1.90560 -0.00017 0.00000 0.01330 0.01390 1.91950 A12 1.91769 0.00024 0.00000 -0.01849 -0.01842 1.89927 A13 1.87568 -0.00028 0.00000 -0.00151 -0.00174 1.87394 A14 1.93029 -0.00022 0.00000 0.01535 0.01444 1.94472 A15 1.84797 0.00022 0.00000 -0.00823 -0.00692 1.84105 A16 2.09598 -0.00007 0.00000 0.00396 0.00332 2.09930 A17 2.02661 -0.00009 0.00000 -0.00929 -0.00968 2.01694 A18 2.09085 0.00020 0.00000 -0.01251 -0.01244 2.07841 A19 2.06207 0.00070 0.00000 0.00199 0.00098 2.06305 A20 2.10934 -0.00040 0.00000 -0.00247 -0.00199 2.10736 A21 2.09972 -0.00029 0.00000 0.00072 0.00118 2.10091 A22 2.06030 -0.00004 0.00000 -0.00851 -0.00883 2.05148 A23 2.11120 -0.00014 0.00000 0.00232 0.00242 2.11362 A24 2.09980 0.00015 0.00000 0.00361 0.00369 2.10349 A25 1.71947 0.00012 0.00000 -0.04817 -0.04898 1.67049 A26 1.74667 0.00042 0.00000 0.00790 0.00097 1.74764 A27 1.89955 0.00043 0.00000 0.00779 0.00428 1.90383 A28 2.35228 -0.00004 0.00000 -0.00138 -0.00221 2.35008 A29 2.02791 -0.00009 0.00000 0.00201 0.00118 2.02909 A30 1.87005 -0.00043 0.00000 -0.00442 -0.00766 1.86239 A31 2.11261 -0.00106 0.00000 -0.03292 -0.03013 2.08247 A32 2.20056 0.00083 0.00000 0.01980 0.01994 2.22050 A33 1.86540 0.00020 0.00000 0.00798 0.00677 1.87217 A34 2.18516 0.00037 0.00000 0.02352 0.02155 2.20671 A35 2.10620 0.00028 0.00000 0.01210 0.01101 2.11721 A36 1.90188 0.00022 0.00000 0.00064 -0.00313 1.89875 A37 2.35090 0.00026 0.00000 0.00821 0.00349 2.35439 A38 2.02596 -0.00009 0.00000 0.00648 0.00173 2.02769 A39 1.88558 -0.00018 0.00000 -0.00190 -0.00120 1.88438 A40 1.81339 -0.00141 0.00000 -0.07506 -0.07895 1.73444 A41 1.84999 -0.00145 0.00000 -0.00735 -0.00855 1.84144 D1 -0.61140 0.00059 0.00000 -0.10743 -0.10786 -0.71926 D2 1.50017 -0.00012 0.00000 -0.10126 -0.10148 1.39869 D3 -2.77297 0.00044 0.00000 -0.08495 -0.08548 -2.85845 D4 2.91367 0.00042 0.00000 -0.08820 -0.08828 2.82539 D5 -1.25794 -0.00029 0.00000 -0.08203 -0.08190 -1.33985 D6 0.75210 0.00027 0.00000 -0.06572 -0.06590 0.68620 D7 0.59654 -0.00032 0.00000 0.03342 0.03350 0.63004 D8 -2.70962 -0.00052 0.00000 0.01602 0.01621 -2.69341 D9 -2.94344 -0.00004 0.00000 0.01476 0.01457 -2.92887 D10 0.03358 -0.00024 0.00000 -0.00264 -0.00272 0.03087 D11 0.05751 -0.00048 0.00000 0.11475 0.11515 0.17266 D12 2.14959 -0.00082 0.00000 0.12188 0.12206 2.27165 D13 -2.11404 -0.00052 0.00000 0.10920 0.11119 -2.00285 D14 -2.03671 0.00017 0.00000 0.11287 0.11328 -1.92343 D15 0.05537 -0.00018 0.00000 0.12000 0.12019 0.17556 D16 2.07493 0.00013 0.00000 0.10732 0.10932 2.18425 D17 2.21047 0.00070 0.00000 0.10958 0.11004 2.32051 D18 -1.98064 0.00036 0.00000 0.11671 0.11695 -1.86369 D19 0.03892 0.00066 0.00000 0.10403 0.10608 0.14500 D20 0.64084 -0.00041 0.00000 0.05701 0.05704 0.69788 D21 -1.55093 -0.00082 0.00000 0.07471 0.07762 -1.47331 D22 2.66435 -0.00006 0.00000 0.06963 0.07098 2.73533 D23 0.52762 -0.00012 0.00000 -0.06727 -0.06761 0.46001 D24 -3.00708 0.00003 0.00000 -0.11818 -0.11802 -3.12510 D25 -1.58138 0.00016 0.00000 -0.08267 -0.08323 -1.66461 D26 1.16711 0.00031 0.00000 -0.13358 -0.13364 1.03347 D27 2.69235 0.00017 0.00000 -0.08008 -0.08158 2.61077 D28 -0.84235 0.00032 0.00000 -0.13098 -0.13198 -0.97434 D29 1.65441 -0.00030 0.00000 0.12456 0.12220 1.77662 D30 -0.54632 -0.00058 0.00000 0.12752 0.12673 -0.41959 D31 -2.57309 -0.00026 0.00000 0.12620 0.12547 -2.44762 D32 -0.59369 0.00021 0.00000 -0.00898 -0.00913 -0.60282 D33 2.71359 0.00015 0.00000 -0.01069 -0.01047 2.70312 D34 2.95544 0.00013 0.00000 0.04289 0.04224 2.99768 D35 -0.02046 0.00007 0.00000 0.04118 0.04090 0.02044 D36 0.01907 -0.00043 0.00000 0.02449 0.02484 0.04391 D37 -2.95907 -0.00020 0.00000 0.04189 0.04214 -2.91693 D38 2.99592 -0.00038 0.00000 0.02588 0.02586 3.02178 D39 0.01778 -0.00016 0.00000 0.04328 0.04316 0.06094 D40 0.26606 0.00048 0.00000 -0.11136 -0.11038 0.15569 D41 -0.40801 -0.00064 0.00000 -0.19195 -0.19059 -0.59860 D42 -0.06274 0.00290 0.00000 0.13787 0.13795 0.07521 D43 2.63961 0.00181 0.00000 0.10861 0.11025 2.74985 D44 -3.10851 -0.00119 0.00000 0.02064 0.02005 -3.08846 D45 -0.40616 -0.00228 0.00000 -0.00862 -0.00765 -0.41381 D46 0.03637 -0.00108 0.00000 -0.08172 -0.08214 -0.04576 D47 3.10220 0.00215 0.00000 0.01068 0.01114 3.11334 D48 0.06174 -0.00340 0.00000 -0.13383 -0.13402 -0.07227 D49 2.68073 -0.00171 0.00000 -0.04858 -0.04887 2.63186 D50 -2.61215 -0.00160 0.00000 -0.08508 -0.08626 -2.69840 D51 0.00684 0.00009 0.00000 0.00017 -0.00111 0.00573 D52 2.45359 0.00109 0.00000 0.16627 0.16495 2.61853 D53 -1.21486 -0.00070 0.00000 0.12086 0.11961 -1.09525 D54 -0.04157 0.00284 0.00000 0.08803 0.08853 0.04697 D55 -3.07418 -0.00201 0.00000 -0.09958 -0.09986 3.10915 D56 -2.68908 0.00121 0.00000 0.00324 0.00478 -2.68429 D57 0.56150 -0.00364 0.00000 -0.18437 -0.18361 0.37789 D58 1.31505 0.00024 0.00000 0.11889 0.11602 1.43107 D59 -2.41532 0.00213 0.00000 0.21454 0.21155 -2.20377 D60 0.00211 -0.00102 0.00000 -0.00150 -0.00152 0.00058 D61 3.05751 0.00283 0.00000 0.14707 0.14732 -3.07835 Item Value Threshold Converged? Maximum Force 0.003638 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.263364 0.001800 NO RMS Displacement 0.081953 0.001200 NO Predicted change in Energy=-2.508678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241317 1.350922 0.294079 2 6 0 -2.429772 0.815083 -0.431837 3 6 0 -2.405882 -0.701895 -0.552931 4 6 0 -1.341558 -1.346071 0.268707 5 6 0 -0.864458 -0.718547 1.417385 6 6 0 -0.785360 0.675246 1.423312 7 1 0 -3.392700 -1.129987 -0.220188 8 1 0 -3.349575 1.140392 0.129429 9 1 0 -2.499247 1.271171 -1.457270 10 1 0 -1.020447 2.423099 0.161829 11 1 0 -1.282475 -2.444886 0.194228 12 1 0 -0.416300 -1.304683 2.233598 13 1 0 -0.225978 1.199788 2.212207 14 1 0 -2.309970 -0.977354 -1.637637 15 6 0 1.513032 -1.117875 -0.205584 16 6 0 0.297735 -0.781585 -0.998972 17 6 0 0.247890 0.622373 -1.087400 18 6 0 1.369520 1.156970 -0.267074 19 8 0 2.110856 0.074407 0.249070 20 1 0 -0.083771 -1.503060 -1.724287 21 1 0 -0.188309 1.205414 -1.899974 22 8 0 1.801000 2.271835 -0.019657 23 8 0 2.057359 -2.157206 0.130677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492147 0.000000 3 C 2.507528 1.521991 0.000000 4 C 2.698975 2.519040 1.490919 0.000000 5 C 2.384647 2.867377 2.501682 1.393152 0.000000 6 C 1.392696 2.482987 2.903127 2.393364 1.396048 7 H 3.323827 2.180670 1.125962 2.119645 3.040219 8 H 2.125131 1.125559 2.179494 3.199068 3.360103 9 H 2.157770 1.124436 2.172449 3.342035 3.859424 10 H 1.102650 2.219088 3.492263 3.784333 3.386841 11 H 3.797344 3.512214 2.204157 1.102920 2.156640 12 H 3.390372 3.956264 3.476569 2.172237 1.100275 13 H 2.175539 3.463478 4.001796 3.391624 2.172420 14 H 3.208492 2.163594 1.123238 2.169775 3.389638 15 C 3.732434 4.396956 3.956207 2.902707 2.906192 16 C 2.930572 3.210964 2.741323 2.147775 2.682061 17 C 2.158011 2.763472 3.013611 2.870565 3.051120 18 C 2.677495 3.818201 4.217909 3.728568 3.368327 19 O 3.587281 4.650758 4.652610 3.733270 3.293362 20 H 3.682245 3.542307 2.721422 2.361926 3.330921 21 H 2.438005 2.707756 3.220245 3.541643 3.894056 22 O 3.194089 4.493490 5.179315 4.800840 4.255836 23 O 4.818187 5.411587 4.744025 3.497088 3.501767 6 7 8 9 10 6 C 0.000000 7 H 3.571859 0.000000 8 H 2.909587 2.297545 0.000000 9 H 3.404451 2.845029 1.804930 0.000000 10 H 2.168316 4.289282 2.659177 2.476947 0.000000 11 H 3.390132 2.520664 4.139000 4.244651 4.875139 12 H 2.170918 3.861417 4.360049 4.959455 4.307386 13 H 1.100186 4.623043 3.754778 4.317165 2.516291 14 H 3.798017 1.790185 2.947567 2.263675 4.057589 15 C 3.339340 4.905769 5.371867 4.834526 4.369440 16 C 3.027030 3.787770 4.274360 3.499565 3.654457 17 C 2.715526 4.132399 3.832855 2.846842 2.532167 18 C 2.780822 5.283097 4.735752 4.049317 2.738427 19 O 3.182440 5.653309 5.564796 5.059337 3.915230 20 H 3.891609 3.653835 4.592339 3.688114 4.455280 21 H 3.417862 4.306263 3.757167 2.353879 2.535004 22 O 3.364597 6.211853 5.275492 4.643294 2.831321 23 O 4.216010 5.557106 6.333174 5.919291 5.518428 11 12 13 14 15 11 H 0.000000 12 H 2.491857 0.000000 13 H 4.297915 2.511783 0.000000 14 H 2.562250 4.321989 4.889200 0.000000 15 C 3.120203 3.115578 3.773782 4.084834 0.000000 16 C 2.585994 3.351565 3.809434 2.691904 1.489799 17 C 3.659599 3.896629 3.383101 3.066682 2.325219 18 C 4.496582 3.937290 2.948607 4.469053 2.280197 19 O 4.226647 3.496679 3.252873 4.920323 1.409128 20 H 2.450434 3.976780 4.777195 2.289069 2.237097 21 H 4.348283 4.841382 4.112358 3.055281 3.341135 22 O 5.639239 4.773370 3.199866 5.484083 3.406997 23 O 3.352803 3.356793 4.562433 4.857216 1.220481 16 17 18 19 20 16 C 0.000000 17 C 1.407622 0.000000 18 C 2.332893 1.488886 0.000000 19 O 2.361724 2.357342 1.409939 0.000000 20 H 1.091859 2.243454 3.363225 3.346480 0.000000 21 H 2.235219 1.091092 2.257330 3.344208 2.716178 22 O 3.541501 2.504586 1.220784 2.235378 4.550599 23 O 2.502942 3.533263 3.408092 2.235392 2.907445 21 22 23 21 H 0.000000 22 O 2.937719 0.000000 23 O 4.524796 4.439000 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272667 -1.292229 0.328692 2 6 0 2.447026 -0.735032 -0.404054 3 6 0 2.375563 0.777356 -0.559077 4 6 0 1.287330 1.405363 0.243542 5 6 0 0.824813 0.788587 1.403946 6 6 0 0.789990 -0.606544 1.440654 7 1 0 3.346656 1.243943 -0.231870 8 1 0 3.373952 -1.018345 0.168156 9 1 0 2.535941 -1.211305 -1.418752 10 1 0 1.086604 -2.373567 0.219489 11 1 0 1.193746 2.499815 0.144309 12 1 0 0.354299 1.378106 2.205000 13 1 0 0.243714 -1.131015 2.238727 14 1 0 2.276233 1.025496 -1.650051 15 6 0 -1.556230 1.075879 -0.237410 16 6 0 -0.327018 0.760963 -1.018031 17 6 0 -0.232183 -0.642309 -1.074890 18 6 0 -1.340250 -1.194044 -0.247509 19 8 0 -2.118096 -0.124467 0.241253 20 1 0 0.034910 1.477962 -1.757675 21 1 0 0.226263 -1.229036 -1.872425 22 8 0 -1.737307 -2.316327 0.022935 23 8 0 -2.134919 2.104543 0.073301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2646910 0.8673111 0.6567677 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6209394547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 0.000981 0.003610 -0.020543 Ang= 2.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.493687701926E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9990 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 -0.003859911 0.003762313 -0.003250525 2 6 0.002795159 0.000463792 -0.002719184 3 6 -0.001881804 0.000260726 -0.001680434 4 6 -0.002153409 -0.003474930 0.000288207 5 6 0.000785404 0.001402843 0.003325152 6 6 0.001627426 -0.002289703 0.001691919 7 1 -0.000309110 0.001456584 0.001099907 8 1 0.000352777 -0.000473261 -0.000009339 9 1 0.000287729 0.000087996 0.001528946 10 1 -0.000907815 0.000331323 0.000623004 11 1 0.001742749 -0.000040486 -0.001836344 12 1 0.000594409 -0.000230682 -0.000128009 13 1 -0.000393447 0.000277295 0.000402601 14 1 0.002434339 -0.001995363 0.000729314 15 6 -0.002924049 -0.000092243 0.006884949 16 6 -0.000559830 -0.002425763 -0.002524188 17 6 -0.003289096 0.003444640 0.006656944 18 6 0.007556539 -0.002168744 -0.009890886 19 8 0.000010701 -0.000373680 0.000058209 20 1 -0.000139302 0.000762715 -0.002775880 21 1 -0.000929238 0.000425541 0.000213215 22 8 -0.001533110 0.000620358 0.002347873 23 8 0.000692888 0.000268726 -0.001035452 ------------------------------------------------------------------- Cartesian Forces: Max 0.009890886 RMS 0.002532209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004215286 RMS 0.001184749 Search for a saddle point. Step number 14 out of a maximum of 138 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 --- -0.06180 -0.00029 0.01014 0.01194 0.01361 Eigenvalues --- 0.01664 0.01800 0.01939 0.02038 0.02155 Eigenvalues --- 0.02292 0.02587 0.02759 0.03005 0.03298 Eigenvalues --- 0.03585 0.04113 0.04773 0.05132 0.05543 Eigenvalues --- 0.06106 0.07176 0.07407 0.08215 0.08318 Eigenvalues --- 0.12689 0.12948 0.14259 0.14517 0.14761 Eigenvalues --- 0.15683 0.15792 0.16626 0.19892 0.21234 Eigenvalues --- 0.21420 0.24481 0.24900 0.24973 0.25665 Eigenvalues --- 0.28144 0.30847 0.30872 0.30888 0.31075 Eigenvalues --- 0.31353 0.32831 0.33304 0.33427 0.33480 Eigenvalues --- 0.33576 0.33586 0.33909 0.36156 0.39624 Eigenvalues --- 0.40702 0.41376 0.42966 0.47320 0.48934 Eigenvalues --- 0.53055 0.95777 0.95833 Eigenvectors required to have negative eigenvalues: R13 R4 D50 D49 D57 1 0.52418 0.51453 -0.16152 0.16083 -0.15744 D45 D41 D32 D53 D7 1 0.14366 -0.14096 0.13925 0.13657 -0.13418 RFO step: Lambda0=2.504018294D-06 Lambda=-3.13021719D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10261026 RMS(Int)= 0.00897030 Iteration 2 RMS(Cart)= 0.02117956 RMS(Int)= 0.00211164 Iteration 3 RMS(Cart)= 0.00032327 RMS(Int)= 0.00210651 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00210651 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00210651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81975 -0.00214 0.00000 -0.00141 -0.00134 2.81841 R2 2.63181 0.00401 0.00000 0.00063 0.00143 2.63324 R3 2.08371 0.00007 0.00000 -0.00029 -0.00029 2.08342 R4 4.07805 0.00181 0.00000 -0.00618 -0.00156 4.07649 R5 2.87615 0.00118 0.00000 0.00176 0.00105 2.87720 R6 2.12700 -0.00043 0.00000 0.00112 0.00112 2.12812 R7 2.12488 -0.00198 0.00000 -0.00141 -0.00238 2.12250 R8 2.81743 0.00192 0.00000 -0.00066 -0.00098 2.81645 R9 2.12776 0.00004 0.00000 0.00055 0.00055 2.12831 R10 2.12261 -0.00017 0.00000 -0.00099 -0.00197 2.12064 R11 2.63268 0.00338 0.00000 -0.00020 -0.00031 2.63237 R12 2.08422 0.00026 0.00000 -0.00098 -0.00098 2.08323 R13 4.05871 -0.00069 0.00000 0.02922 0.02838 4.08708 R14 2.63815 0.00074 0.00000 0.00107 0.00180 2.63995 R15 2.07922 0.00027 0.00000 0.00039 0.00039 2.07961 R16 2.07905 0.00022 0.00000 0.00072 0.00072 2.07977 R17 4.44819 -0.00025 0.00000 -0.20273 -0.20633 4.24186 R18 4.32571 -0.00189 0.00000 -0.06937 -0.06863 4.25708 R19 2.81531 0.00110 0.00000 -0.00221 -0.00233 2.81298 R20 2.66287 -0.00051 0.00000 0.00016 0.00078 2.66364 R21 2.30637 -0.00021 0.00000 0.00025 0.00025 2.30662 R22 2.66002 0.00231 0.00000 0.00174 0.00104 2.66106 R23 2.06331 0.00116 0.00000 0.00117 0.00234 2.06565 R24 2.81359 0.00020 0.00000 0.00203 0.00173 2.81532 R25 2.06187 0.00081 0.00000 0.00304 0.00180 2.06366 R26 2.66440 0.00025 0.00000 -0.00208 -0.00158 2.66282 R27 2.30695 0.00050 0.00000 -0.00033 -0.00033 2.30662 A1 2.07259 -0.00055 0.00000 0.02458 0.02161 2.09420 A2 2.03798 0.00006 0.00000 -0.01013 -0.00866 2.02932 A3 2.09835 0.00037 0.00000 -0.00623 -0.00522 2.09313 A4 1.96506 0.00118 0.00000 0.02073 0.01384 1.97890 A5 1.88020 -0.00034 0.00000 -0.00265 0.00018 1.88039 A6 1.92539 -0.00130 0.00000 -0.00199 -0.00142 1.92397 A7 1.91832 -0.00097 0.00000 -0.01156 -0.00980 1.90852 A8 1.90995 0.00121 0.00000 -0.00019 0.00352 1.91348 A9 1.86192 0.00012 0.00000 -0.00592 -0.00782 1.85409 A10 1.98013 0.00041 0.00000 0.00582 0.00238 1.98251 A11 1.91950 -0.00082 0.00000 -0.01485 -0.01382 1.90568 A12 1.89927 0.00028 0.00000 0.01537 0.01719 1.91647 A13 1.87394 0.00026 0.00000 -0.00237 -0.00143 1.87251 A14 1.94472 -0.00071 0.00000 -0.01607 -0.01716 1.92756 A15 1.84105 0.00057 0.00000 0.01194 0.01303 1.85408 A16 2.09930 -0.00085 0.00000 -0.00738 -0.00929 2.09002 A17 2.01694 0.00062 0.00000 0.01169 0.01214 2.02907 A18 2.07841 0.00065 0.00000 0.01319 0.01402 2.09243 A19 2.06305 -0.00034 0.00000 0.00017 -0.00161 2.06144 A20 2.10736 0.00007 0.00000 -0.00009 0.00076 2.10812 A21 2.10091 0.00030 0.00000 -0.00108 -0.00019 2.10071 A22 2.05148 0.00075 0.00000 0.01163 0.01080 2.06227 A23 2.11362 -0.00053 0.00000 -0.00749 -0.00707 2.10655 A24 2.10349 -0.00013 0.00000 -0.00383 -0.00334 2.10015 A25 1.67049 -0.00043 0.00000 0.08400 0.07861 1.74909 A26 1.74764 0.00078 0.00000 -0.01065 -0.02236 1.72527 A27 1.90383 0.00009 0.00000 -0.00034 -0.00090 1.90294 A28 2.35008 0.00012 0.00000 0.00179 0.00189 2.35197 A29 2.02909 -0.00016 0.00000 -0.00094 -0.00084 2.02826 A30 1.86239 0.00003 0.00000 0.00553 0.00493 1.86732 A31 2.08247 0.00023 0.00000 0.02106 0.02362 2.10609 A32 2.22050 0.00014 0.00000 -0.01526 -0.01689 2.20361 A33 1.87217 -0.00081 0.00000 -0.00487 -0.00415 1.86802 A34 2.20671 -0.00030 0.00000 0.00123 -0.00210 2.20461 A35 2.11721 0.00009 0.00000 -0.01508 -0.01365 2.10356 A36 1.89875 0.00078 0.00000 0.00415 0.00306 1.90181 A37 2.35439 -0.00033 0.00000 -0.00166 -0.00170 2.35270 A38 2.02769 -0.00021 0.00000 0.00082 0.00078 2.02847 A39 1.88438 0.00022 0.00000 -0.00039 -0.00015 1.88423 A40 1.73444 0.00055 0.00000 0.10877 0.10090 1.83534 A41 1.84144 0.00127 0.00000 -0.02686 -0.03418 1.80726 D1 -0.71926 0.00089 0.00000 0.16257 0.16218 -0.55708 D2 1.39869 0.00019 0.00000 0.15931 0.15873 1.55742 D3 -2.85845 -0.00056 0.00000 0.14965 0.14875 -2.70970 D4 2.82539 0.00110 0.00000 0.14302 0.14297 2.96836 D5 -1.33985 0.00040 0.00000 0.13975 0.13953 -1.20032 D6 0.68620 -0.00035 0.00000 0.13010 0.12955 0.81575 D7 0.63004 -0.00051 0.00000 -0.03638 -0.03701 0.59303 D8 -2.69341 0.00006 0.00000 -0.03485 -0.03492 -2.72833 D9 -2.92887 -0.00081 0.00000 -0.01671 -0.01760 -2.94647 D10 0.03087 -0.00025 0.00000 -0.01518 -0.01550 0.01536 D11 0.17266 -0.00028 0.00000 -0.18901 -0.18835 -0.01569 D12 2.27165 -0.00025 0.00000 -0.19873 -0.19839 2.07326 D13 -2.00285 0.00014 0.00000 -0.18395 -0.18081 -2.18366 D14 -1.92343 0.00004 0.00000 -0.19134 -0.19087 -2.11430 D15 0.17556 0.00007 0.00000 -0.20106 -0.20090 -0.02535 D16 2.18425 0.00046 0.00000 -0.18627 -0.18333 2.00092 D17 2.32051 -0.00025 0.00000 -0.17737 -0.17783 2.14268 D18 -1.86369 -0.00022 0.00000 -0.18709 -0.18786 -2.05155 D19 0.14500 0.00017 0.00000 -0.17230 -0.17029 -0.02529 D20 0.69788 0.00148 0.00000 -0.12643 -0.12865 0.56923 D21 -1.47331 0.00004 0.00000 -0.15117 -0.14772 -1.62103 D22 2.73533 0.00047 0.00000 -0.13397 -0.13355 2.60178 D23 0.46001 -0.00008 0.00000 0.12150 0.12065 0.58066 D24 -3.12510 0.00107 0.00000 0.16637 0.16635 -2.95875 D25 -1.66461 0.00050 0.00000 0.13821 0.13756 -1.52705 D26 1.03347 0.00166 0.00000 0.18308 0.18326 1.21673 D27 2.61077 0.00005 0.00000 0.13378 0.13185 2.74262 D28 -0.97434 0.00120 0.00000 0.17865 0.17755 -0.79679 D29 1.77662 0.00005 0.00000 -0.17113 -0.17453 1.60209 D30 -0.41959 -0.00018 0.00000 -0.17851 -0.17789 -0.59748 D31 -2.44762 -0.00046 0.00000 -0.17448 -0.17491 -2.62253 D32 -0.60282 0.00094 0.00000 0.00612 0.00650 -0.59632 D33 2.70312 0.00080 0.00000 0.01302 0.01354 2.71666 D34 2.99768 -0.00022 0.00000 -0.03968 -0.04009 2.95758 D35 0.02044 -0.00037 0.00000 -0.03278 -0.03306 -0.01262 D36 0.04391 -0.00018 0.00000 -0.04705 -0.04659 -0.00267 D37 -2.91693 -0.00070 0.00000 -0.04816 -0.04826 -2.96519 D38 3.02178 -0.00006 0.00000 -0.05383 -0.05349 2.96829 D39 0.06094 -0.00058 0.00000 -0.05493 -0.05516 0.00578 D40 0.15569 0.00008 0.00000 0.21497 0.21590 0.37158 D41 -0.59860 0.00106 0.00000 0.25405 0.25511 -0.34349 D42 0.07521 -0.00305 0.00000 -0.04577 -0.04574 0.02946 D43 2.74985 -0.00230 0.00000 -0.03040 -0.02942 2.72043 D44 -3.08846 0.00003 0.00000 -0.01459 -0.01495 -3.10341 D45 -0.41381 0.00078 0.00000 0.00079 0.00137 -0.41244 D46 -0.04576 0.00088 0.00000 0.02512 0.02504 -0.02073 D47 3.11334 -0.00157 0.00000 0.00034 0.00062 3.11396 D48 -0.07227 0.00388 0.00000 0.04685 0.04668 -0.02560 D49 2.63186 0.00146 0.00000 -0.00162 -0.00152 2.63034 D50 -2.69840 0.00302 0.00000 0.01630 0.01435 -2.68405 D51 0.00573 0.00060 0.00000 -0.03216 -0.03385 -0.02812 D52 2.61853 -0.00074 0.00000 -0.19212 -0.19201 2.42652 D53 -1.09525 0.00016 0.00000 -0.16394 -0.16263 -1.25788 D54 0.04697 -0.00346 0.00000 -0.03333 -0.03316 0.01381 D55 3.10915 0.00050 0.00000 0.02243 0.02212 3.13127 D56 -2.68429 -0.00108 0.00000 0.00736 0.00838 -2.67592 D57 0.37789 0.00287 0.00000 0.06313 0.06366 0.44155 D58 1.43107 -0.00127 0.00000 -0.16950 -0.17329 1.25778 D59 -2.20377 -0.00422 0.00000 -0.22109 -0.22471 -2.42848 D60 0.00058 0.00150 0.00000 0.00413 0.00415 0.00473 D61 -3.07835 -0.00161 0.00000 -0.03970 -0.03942 -3.11778 Item Value Threshold Converged? Maximum Force 0.004215 0.000450 NO RMS Force 0.001185 0.000300 NO Maximum Displacement 0.404368 0.001800 NO RMS Displacement 0.109075 0.001200 NO Predicted change in Energy=-2.463468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.296187 1.358988 0.294863 2 6 0 -2.406616 0.768483 -0.506785 3 6 0 -2.418982 -0.753947 -0.492408 4 6 0 -1.308210 -1.351954 0.301234 5 6 0 -0.837750 -0.694935 1.435877 6 6 0 -0.833147 0.702054 1.433171 7 1 0 -3.385361 -1.111985 -0.038137 8 1 0 -3.377023 1.153519 -0.084554 9 1 0 -2.358036 1.135506 -1.567191 10 1 0 -1.137267 2.444242 0.183206 11 1 0 -1.166030 -2.440269 0.198077 12 1 0 -0.333859 -1.251293 2.240627 13 1 0 -0.320748 1.257683 2.233155 14 1 0 -2.403334 -1.144269 -1.544420 15 6 0 1.456525 -1.147976 -0.266422 16 6 0 0.262627 -0.705033 -1.037285 17 6 0 0.270569 0.703115 -1.035003 18 6 0 1.449971 1.131484 -0.231868 19 8 0 2.138116 -0.013081 0.217571 20 1 0 -0.175039 -1.347808 -1.805497 21 1 0 -0.137364 1.353417 -1.811700 22 8 0 1.930989 2.208264 0.082865 23 8 0 1.946426 -2.230652 0.012336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491439 0.000000 3 C 2.518920 1.522548 0.000000 4 C 2.710976 2.521040 1.490401 0.000000 5 C 2.393883 2.894282 2.494406 1.392990 0.000000 6 C 1.393453 2.498729 2.888368 2.392888 1.396999 7 H 3.252882 2.171113 1.126251 2.118329 2.972704 8 H 2.125100 1.126153 2.173157 3.272035 3.489469 9 H 2.155160 1.123177 2.174604 3.283383 3.831475 10 H 1.102497 2.212578 3.511077 3.801875 3.393130 11 H 3.802717 3.511690 2.211411 1.102400 2.164742 12 H 3.394943 3.990500 3.473409 2.172726 1.100483 13 H 2.172261 3.478136 3.984713 3.393760 2.171557 14 H 3.297732 2.176078 1.122197 2.156123 3.396340 15 C 3.765280 4.319080 3.902036 2.829770 2.892536 16 C 2.909416 3.094759 2.736843 2.162791 2.706928 17 C 2.157183 2.729580 3.106626 2.915712 3.047649 18 C 2.805456 3.883376 4.311790 3.749563 3.369101 19 O 3.699052 4.667990 4.671199 3.698208 3.287092 20 H 3.604890 3.338454 2.666863 2.392156 3.372230 21 H 2.404270 2.682249 3.374507 3.626900 3.902953 22 O 3.343782 4.608197 5.294137 4.818220 4.233807 23 O 4.845604 5.311616 4.635969 3.383522 3.483752 6 7 8 9 10 6 C 0.000000 7 H 3.459665 0.000000 8 H 2.996433 2.265995 0.000000 9 H 3.393425 2.905962 1.799131 0.000000 10 H 2.165669 4.213036 2.598878 2.503389 0.000000 11 H 3.392707 2.597222 4.228909 4.162116 4.884618 12 H 2.171829 3.811015 4.522215 4.928851 4.305279 13 H 1.100568 4.490651 3.837113 4.313710 2.505378 14 H 3.839329 1.798418 2.891212 2.280339 4.179118 15 C 3.399091 4.847398 5.356598 4.632188 4.453533 16 C 3.046927 3.804171 4.196303 3.245960 3.656123 17 C 2.703714 4.201685 3.796201 2.716570 2.549031 18 C 2.858214 5.333959 4.829291 4.035346 2.930771 19 O 3.288997 5.637533 5.645263 4.971923 4.094845 20 H 3.888960 3.672240 4.412594 3.314983 4.388675 21 H 3.381948 4.446709 3.676736 2.244695 2.483819 22 O 3.425265 6.269153 5.414380 4.719029 3.078953 23 O 4.283171 5.448111 6.308812 5.688085 5.602945 11 12 13 14 15 11 H 0.000000 12 H 2.505630 0.000000 13 H 4.304752 2.509021 0.000000 14 H 2.499366 4.315178 4.937268 0.000000 15 C 2.960334 3.082441 3.897920 4.065932 0.000000 16 C 2.564804 3.376225 3.858544 2.749084 1.488563 17 C 3.669491 3.861968 3.367204 3.289695 2.328894 18 C 4.448116 3.869484 3.037715 4.663669 2.279732 19 O 4.099878 3.425870 3.423950 5.000897 1.409540 20 H 2.487940 4.050390 4.808381 2.252752 2.251818 21 H 4.414681 4.821253 4.050142 3.382972 3.344448 22 O 5.586918 4.664119 3.255407 5.716108 3.407560 23 O 3.125031 3.335284 4.715994 4.745959 1.220613 16 17 18 19 20 16 C 0.000000 17 C 1.408172 0.000000 18 C 2.330510 1.489803 0.000000 19 O 2.360280 2.360003 1.409103 0.000000 20 H 1.093097 2.235735 3.356166 3.350371 0.000000 21 H 2.235381 1.092044 2.250501 3.341118 2.701495 22 O 3.539134 2.504416 1.220610 2.235044 4.543887 23 O 2.502878 3.537287 3.407354 2.235282 2.929939 21 22 23 21 H 0.000000 22 O 2.932273 0.000000 23 O 4.529331 4.439503 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304755 -1.350796 0.274079 2 6 0 2.406439 -0.737623 -0.522602 3 6 0 2.402568 0.784518 -0.487631 4 6 0 1.287808 1.359785 0.317151 5 6 0 0.827746 0.682474 1.444101 6 6 0 0.838074 -0.714319 1.422477 7 1 0 3.366397 1.146732 -0.031259 8 1 0 3.382147 -1.117896 -0.108348 9 1 0 2.358661 -1.090776 -1.587744 10 1 0 1.157121 -2.436084 0.148171 11 1 0 1.133696 2.447807 0.229151 12 1 0 0.320309 1.222461 2.257725 13 1 0 0.334006 -1.286180 2.216291 14 1 0 2.379646 1.188838 -1.534209 15 6 0 -1.476249 1.133842 -0.245467 16 6 0 -0.279959 0.714200 -1.025604 17 6 0 -0.272837 -0.693854 -1.042382 18 6 0 -1.445219 -1.145676 -0.241824 19 8 0 -2.144236 -0.014742 0.225011 20 1 0 0.148542 1.371963 -1.786258 21 1 0 0.139735 -1.329180 -1.828960 22 8 0 -1.913766 -2.231712 0.059635 23 8 0 -1.976875 2.207330 0.049309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586125 0.8615642 0.6529655 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9184709066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.009256 -0.002142 0.018261 Ang= -2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513962899867E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9989 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 -0.000984291 0.000584477 -0.000879256 2 6 0.000681035 0.000267259 -0.000412875 3 6 -0.000580613 -0.000230328 -0.000052841 4 6 -0.000549099 -0.000706411 0.000018809 5 6 0.000195498 0.000442141 0.000351677 6 6 0.000458994 -0.000177599 -0.000169220 7 1 -0.000122378 0.000181534 0.000146643 8 1 0.000380821 -0.000318948 0.000365781 9 1 0.000351591 0.000398968 0.000467569 10 1 -0.000320607 0.000076293 0.000199540 11 1 0.000193680 0.000033885 -0.000296389 12 1 0.000002566 -0.000038872 0.000069846 13 1 -0.000256612 0.000092886 0.000224786 14 1 0.000651174 -0.000308830 -0.000004859 15 6 -0.000161363 0.000001380 0.000987716 16 6 -0.000475275 -0.000631457 -0.000660696 17 6 -0.000586924 0.000419144 0.002187102 18 6 0.001644588 -0.000536188 -0.002233855 19 8 -0.000270064 -0.000152259 -0.000078952 20 1 0.000619820 0.000276956 -0.000388854 21 1 -0.000484131 0.000228280 -0.000278524 22 8 -0.000362954 -0.000021142 0.000421764 23 8 -0.000025456 0.000118827 0.000015085 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233855 RMS 0.000580363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001027984 RMS 0.000304529 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06141 0.00135 0.00909 0.01145 0.01332 Eigenvalues --- 0.01649 0.01726 0.01956 0.02040 0.02149 Eigenvalues --- 0.02303 0.02499 0.02736 0.02862 0.03198 Eigenvalues --- 0.03621 0.04062 0.04808 0.05104 0.05554 Eigenvalues --- 0.06101 0.07207 0.07423 0.08282 0.08415 Eigenvalues --- 0.12608 0.12990 0.14470 0.14648 0.14805 Eigenvalues --- 0.15694 0.15785 0.16682 0.20026 0.21195 Eigenvalues --- 0.21376 0.24485 0.24925 0.25005 0.25592 Eigenvalues --- 0.28188 0.30871 0.30887 0.30986 0.31099 Eigenvalues --- 0.31362 0.32836 0.33335 0.33434 0.33461 Eigenvalues --- 0.33577 0.33587 0.33874 0.36253 0.39640 Eigenvalues --- 0.40620 0.41333 0.42968 0.47340 0.49019 Eigenvalues --- 0.53002 0.95777 0.95833 Eigenvectors required to have negative eigenvalues: R13 R4 D49 D57 D50 1 -0.52344 -0.51313 -0.16091 0.15386 0.15318 D32 D7 A40 D23 D53 1 -0.14078 0.13882 -0.13806 0.13729 -0.13524 RFO step: Lambda0=8.469668652D-08 Lambda=-1.92279846D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01275726 RMS(Int)= 0.00008241 Iteration 2 RMS(Cart)= 0.00011672 RMS(Int)= 0.00002244 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81841 -0.00102 0.00000 -0.00177 -0.00176 2.81665 R2 2.63324 0.00031 0.00000 -0.00056 -0.00055 2.63269 R3 2.08342 0.00001 0.00000 -0.00004 -0.00004 2.08338 R4 4.07649 0.00056 0.00000 0.01168 0.01172 4.08820 R5 2.87720 0.00048 0.00000 0.00096 0.00097 2.87817 R6 2.12812 -0.00030 0.00000 -0.00048 -0.00048 2.12764 R7 2.12250 -0.00056 0.00000 -0.00154 -0.00154 2.12095 R8 2.81645 0.00004 0.00000 0.00088 0.00088 2.81733 R9 2.12831 0.00011 0.00000 0.00023 0.00023 2.12854 R10 2.12064 0.00016 0.00000 0.00106 0.00107 2.12171 R11 2.63237 0.00062 0.00000 0.00041 0.00041 2.63278 R12 2.08323 0.00002 0.00000 0.00007 0.00007 2.08330 R13 4.08708 -0.00020 0.00000 -0.00258 -0.00259 4.08449 R14 2.63995 0.00019 0.00000 0.00123 0.00123 2.64118 R15 2.07961 0.00007 0.00000 0.00017 0.00017 2.07979 R16 2.07977 0.00009 0.00000 0.00006 0.00006 2.07983 R17 4.24186 -0.00026 0.00000 0.00614 0.00614 4.24800 R18 4.25708 -0.00013 0.00000 -0.01717 -0.01719 4.23989 R19 2.81298 0.00017 0.00000 0.00052 0.00050 2.81348 R20 2.66364 -0.00036 0.00000 -0.00112 -0.00111 2.66253 R21 2.30662 -0.00011 0.00000 -0.00018 -0.00018 2.30644 R22 2.66106 0.00044 0.00000 0.00072 0.00069 2.66175 R23 2.06565 -0.00022 0.00000 -0.00127 -0.00129 2.06437 R24 2.81532 -0.00010 0.00000 -0.00084 -0.00084 2.81448 R25 2.06366 0.00065 0.00000 0.00154 0.00154 2.06520 R26 2.66282 -0.00009 0.00000 -0.00034 -0.00032 2.66250 R27 2.30662 -0.00005 0.00000 -0.00015 -0.00015 2.30647 A1 2.09420 -0.00028 0.00000 -0.00170 -0.00170 2.09250 A2 2.02932 0.00006 0.00000 -0.00069 -0.00069 2.02862 A3 2.09313 0.00012 0.00000 0.00047 0.00046 2.09359 A4 1.97890 0.00054 0.00000 0.00358 0.00357 1.98247 A5 1.88039 -0.00025 0.00000 -0.00492 -0.00489 1.87549 A6 1.92397 -0.00061 0.00000 -0.00241 -0.00247 1.92150 A7 1.90852 -0.00031 0.00000 -0.00422 -0.00424 1.90427 A8 1.91348 0.00038 0.00000 0.00554 0.00558 1.91906 A9 1.85409 0.00021 0.00000 0.00211 0.00211 1.85620 A10 1.98251 -0.00011 0.00000 -0.00101 -0.00103 1.98149 A11 1.90568 -0.00012 0.00000 -0.00111 -0.00111 1.90457 A12 1.91647 0.00013 0.00000 0.00161 0.00163 1.91810 A13 1.87251 0.00009 0.00000 0.00140 0.00141 1.87391 A14 1.92756 -0.00012 0.00000 -0.00167 -0.00167 1.92589 A15 1.85408 0.00014 0.00000 0.00089 0.00088 1.85497 A16 2.09002 -0.00031 0.00000 0.00095 0.00094 2.09095 A17 2.02907 0.00009 0.00000 -0.00009 -0.00009 2.02899 A18 2.09243 0.00028 0.00000 0.00128 0.00127 2.09370 A19 2.06144 0.00005 0.00000 0.00147 0.00148 2.06291 A20 2.10812 -0.00001 0.00000 0.00003 0.00002 2.10813 A21 2.10071 -0.00002 0.00000 -0.00066 -0.00067 2.10004 A22 2.06227 0.00020 0.00000 0.00108 0.00107 2.06334 A23 2.10655 -0.00011 0.00000 0.00103 0.00100 2.10754 A24 2.10015 -0.00003 0.00000 0.00003 0.00000 2.10015 A25 1.74909 -0.00014 0.00000 -0.00654 -0.00660 1.74249 A26 1.72527 0.00025 0.00000 0.00773 0.00773 1.73301 A27 1.90294 -0.00004 0.00000 -0.00031 -0.00037 1.90256 A28 2.35197 0.00007 0.00000 0.00051 0.00054 2.35250 A29 2.02826 -0.00003 0.00000 -0.00019 -0.00016 2.02810 A30 1.86732 0.00004 0.00000 0.00082 0.00074 1.86806 A31 2.10609 -0.00019 0.00000 -0.00010 -0.00006 2.10604 A32 2.20361 0.00021 0.00000 -0.00291 -0.00290 2.20071 A33 1.86802 -0.00028 0.00000 -0.00103 -0.00114 1.86688 A34 2.20461 -0.00002 0.00000 -0.00510 -0.00511 2.19950 A35 2.10356 -0.00002 0.00000 -0.00019 -0.00018 2.10337 A36 1.90181 0.00020 0.00000 0.00111 0.00105 1.90286 A37 2.35270 -0.00014 0.00000 -0.00039 -0.00040 2.35230 A38 2.02847 -0.00004 0.00000 -0.00046 -0.00047 2.02799 A39 1.88423 0.00010 0.00000 0.00012 0.00008 1.88432 A40 1.83534 0.00000 0.00000 -0.00248 -0.00251 1.83283 A41 1.80726 0.00036 0.00000 0.01032 0.01031 1.81757 D1 -0.55708 0.00010 0.00000 -0.00163 -0.00163 -0.55871 D2 1.55742 -0.00012 0.00000 -0.00812 -0.00813 1.54929 D3 -2.70970 -0.00033 0.00000 -0.00965 -0.00966 -2.71936 D4 2.96836 0.00032 0.00000 0.00352 0.00353 2.97189 D5 -1.20032 0.00009 0.00000 -0.00297 -0.00298 -1.20330 D6 0.81575 -0.00012 0.00000 -0.00450 -0.00451 0.81124 D7 0.59303 -0.00015 0.00000 -0.00425 -0.00427 0.58876 D8 -2.72833 0.00018 0.00000 0.00919 0.00919 -2.71914 D9 -2.94647 -0.00039 0.00000 -0.00988 -0.00989 -2.95636 D10 0.01536 -0.00006 0.00000 0.00357 0.00357 0.01893 D11 -0.01569 0.00002 0.00000 0.00802 0.00802 -0.00767 D12 2.07326 -0.00003 0.00000 0.00836 0.00837 2.08163 D13 -2.18366 0.00015 0.00000 0.00971 0.00971 -2.17395 D14 -2.11430 0.00020 0.00000 0.01490 0.01490 -2.09940 D15 -0.02535 0.00016 0.00000 0.01525 0.01524 -0.01011 D16 2.00092 0.00033 0.00000 0.01660 0.01659 2.01750 D17 2.14268 -0.00009 0.00000 0.01164 0.01163 2.15432 D18 -2.05155 -0.00013 0.00000 0.01198 0.01198 -2.03958 D19 -0.02529 0.00004 0.00000 0.01333 0.01332 -0.01197 D20 0.56923 0.00070 0.00000 0.01606 0.01600 0.58523 D21 -1.62103 0.00016 0.00000 0.00927 0.00922 -1.61181 D22 2.60178 0.00021 0.00000 0.01020 0.01014 2.61192 D23 0.58066 -0.00017 0.00000 -0.00992 -0.00993 0.57074 D24 -2.95875 0.00007 0.00000 -0.00398 -0.00398 -2.96273 D25 -1.52705 0.00000 0.00000 -0.00887 -0.00887 -1.53592 D26 1.21673 0.00024 0.00000 -0.00293 -0.00292 1.21380 D27 2.74262 -0.00016 0.00000 -0.00985 -0.00983 2.73279 D28 -0.79679 0.00008 0.00000 -0.00390 -0.00389 -0.80068 D29 1.60209 -0.00004 0.00000 0.00076 0.00075 1.60284 D30 -0.59748 0.00008 0.00000 0.00210 0.00209 -0.59539 D31 -2.62253 -0.00004 0.00000 0.00079 0.00079 -2.62174 D32 -0.59632 0.00016 0.00000 0.00427 0.00429 -0.59203 D33 2.71666 0.00004 0.00000 -0.00116 -0.00115 2.71551 D34 2.95758 -0.00003 0.00000 -0.00158 -0.00157 2.95602 D35 -0.01262 -0.00016 0.00000 -0.00700 -0.00700 -0.01963 D36 -0.00267 0.00001 0.00000 0.00212 0.00212 -0.00055 D37 -2.96519 -0.00031 0.00000 -0.01138 -0.01138 -2.97657 D38 2.96829 0.00014 0.00000 0.00759 0.00760 2.97589 D39 0.00578 -0.00019 0.00000 -0.00591 -0.00591 -0.00013 D40 0.37158 0.00025 0.00000 -0.01426 -0.01427 0.35732 D41 -0.34349 0.00048 0.00000 0.00291 0.00288 -0.34061 D42 0.02946 -0.00065 0.00000 -0.02041 -0.02042 0.00905 D43 2.72043 -0.00045 0.00000 -0.02554 -0.02556 2.69487 D44 -3.10341 -0.00020 0.00000 -0.02190 -0.02190 -3.12531 D45 -0.41244 0.00000 0.00000 -0.02703 -0.02704 -0.43948 D46 -0.02073 0.00015 0.00000 0.00750 0.00749 -0.01324 D47 3.11396 -0.00021 0.00000 0.00868 0.00867 3.12263 D48 -0.02560 0.00087 0.00000 0.02421 0.02421 -0.00139 D49 2.63034 0.00017 0.00000 0.01107 0.01110 2.64143 D50 -2.68405 0.00079 0.00000 0.02868 0.02867 -2.65538 D51 -0.02812 0.00010 0.00000 0.01555 0.01556 -0.01256 D52 2.42652 -0.00004 0.00000 -0.00124 -0.00121 2.42531 D53 -1.25788 0.00012 0.00000 -0.00620 -0.00619 -1.26407 D54 0.01381 -0.00081 0.00000 -0.02051 -0.02051 -0.00670 D55 3.13127 0.00003 0.00000 -0.00621 -0.00622 3.12506 D56 -2.67592 -0.00017 0.00000 -0.00666 -0.00664 -2.68256 D57 0.44155 0.00066 0.00000 0.00764 0.00765 0.44920 D58 1.25778 -0.00019 0.00000 -0.00017 -0.00014 1.25764 D59 -2.42848 -0.00103 0.00000 -0.01538 -0.01535 -2.44384 D60 0.00473 0.00039 0.00000 0.00763 0.00764 0.01237 D61 -3.11778 -0.00027 0.00000 -0.00368 -0.00366 -3.12144 Item Value Threshold Converged? Maximum Force 0.001028 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.056416 0.001800 NO RMS Displacement 0.012746 0.001200 NO Predicted change in Energy=-9.695793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303823 1.362526 0.298832 2 6 0 -2.410064 0.767507 -0.503532 3 6 0 -2.416003 -0.755535 -0.498010 4 6 0 -1.307530 -1.352188 0.300724 5 6 0 -0.839604 -0.693609 1.435774 6 6 0 -0.838082 0.704040 1.434780 7 1 0 -3.384688 -1.119156 -0.052870 8 1 0 -3.379994 1.141405 -0.071004 9 1 0 -2.367863 1.146542 -1.559109 10 1 0 -1.155510 2.449863 0.193217 11 1 0 -1.161602 -2.439882 0.195893 12 1 0 -0.339217 -1.249244 2.243332 13 1 0 -0.336606 1.259845 2.241579 14 1 0 -2.389385 -1.141608 -1.551969 15 6 0 1.454480 -1.150476 -0.261005 16 6 0 0.263470 -0.703602 -1.034578 17 6 0 0.272528 0.704895 -1.028900 18 6 0 1.468913 1.128637 -0.249606 19 8 0 2.150428 -0.017575 0.205185 20 1 0 -0.169434 -1.341232 -1.808783 21 1 0 -0.142921 1.353416 -1.804246 22 8 0 1.960843 2.203707 0.053583 23 8 0 1.931934 -2.234726 0.032421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490505 0.000000 3 C 2.521525 1.523064 0.000000 4 C 2.714718 2.521014 1.490866 0.000000 5 C 2.394959 2.891732 2.495674 1.393205 0.000000 6 C 1.393160 2.496439 2.890652 2.394690 1.397651 7 H 3.257674 2.170826 1.126375 2.119886 2.979027 8 H 2.120416 1.125898 2.170252 3.263632 3.477246 9 H 2.151924 1.122360 2.178566 3.290431 3.832892 10 H 1.102476 2.211264 3.513007 3.806608 3.394873 11 H 3.806460 3.512150 2.211798 1.102435 2.165747 12 H 3.396010 3.987600 3.474442 2.173006 1.100576 13 H 2.172629 3.475235 3.986351 3.395929 2.172168 14 H 3.297666 2.178157 1.122761 2.155742 3.395458 15 C 3.773173 4.321131 3.897793 2.825761 2.889742 16 C 2.916038 3.097411 2.733162 2.161420 2.705459 17 C 2.163385 2.734269 3.105301 2.914802 3.044219 18 C 2.836116 3.904017 4.324856 3.763774 3.389740 19 O 3.720927 4.681529 4.678820 3.707802 3.303280 20 H 3.610982 3.342288 2.666129 2.396957 3.375751 21 H 2.402231 2.678635 3.364645 3.620429 3.895306 22 O 3.380204 4.634423 5.312076 4.836087 4.259976 23 O 4.845753 5.305996 4.623194 3.368233 3.467833 6 7 8 9 10 6 C 0.000000 7 H 3.467326 0.000000 8 H 2.986636 2.260639 0.000000 9 H 3.391078 2.904493 1.799693 0.000000 10 H 2.165672 4.215174 2.594264 2.497818 0.000000 11 H 3.394666 2.597751 4.221151 4.171036 4.889750 12 H 2.172082 3.816328 4.507514 4.930898 4.307285 13 H 1.100601 4.496103 3.824171 4.310925 2.506498 14 H 3.838441 1.799564 2.895982 2.288263 4.179329 15 C 3.401582 4.843743 5.353593 4.644531 4.469990 16 C 3.048377 3.800722 4.196112 3.259153 3.669514 17 C 2.702438 4.201788 3.801187 2.729072 2.564718 18 C 2.887847 5.352450 4.852212 4.054129 2.971418 19 O 3.311166 5.649564 5.657304 4.988272 4.125242 20 H 3.892420 3.670206 4.414869 3.329332 4.399177 21 H 3.375830 4.437340 3.678005 2.247945 2.493470 22 O 3.462757 6.295034 5.446885 4.738784 3.129177 23 O 4.275038 5.433069 6.294882 5.696859 5.612802 11 12 13 14 15 11 H 0.000000 12 H 2.507179 0.000000 13 H 4.307370 2.509091 0.000000 14 H 2.499597 4.314984 4.936789 0.000000 15 C 2.952153 3.082014 3.909037 4.054869 0.000000 16 C 2.561163 3.377225 3.866319 2.738098 1.488830 17 C 3.666942 3.860103 3.372692 3.281608 2.330038 18 C 4.455604 3.890809 3.079467 4.662255 2.279188 19 O 4.103316 3.445197 3.458908 4.996093 1.408951 20 H 2.492018 4.056714 4.816533 2.243655 2.251466 21 H 4.407650 4.816146 4.051540 3.366808 3.347053 22 O 5.597574 4.691284 3.310057 5.717816 3.406746 23 O 3.104638 3.319252 4.715791 4.730645 1.220516 16 17 18 19 20 16 C 0.000000 17 C 1.408538 0.000000 18 C 2.329458 1.489360 0.000000 19 O 2.359715 2.360389 1.408935 0.000000 20 H 1.092415 2.233872 3.348950 3.345130 0.000000 21 H 2.233578 1.092858 2.250653 3.343184 2.694783 22 O 3.538025 2.503721 1.220530 2.234506 4.535756 23 O 2.503318 3.538560 3.406779 2.234580 2.933277 21 22 23 21 H 0.000000 22 O 2.932635 0.000000 23 O 4.533557 4.438578 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309142 -1.358970 0.287672 2 6 0 2.407121 -0.753670 -0.518343 3 6 0 2.404159 0.769338 -0.505631 4 6 0 1.296937 1.355680 0.302418 5 6 0 0.839585 0.689018 1.437060 6 6 0 0.846256 -0.708596 1.429445 7 1 0 3.373303 1.136562 -0.064467 8 1 0 3.381763 -1.123877 -0.093295 9 1 0 2.360918 -1.127973 -1.575440 10 1 0 1.166589 -2.446653 0.177773 11 1 0 1.144015 2.442977 0.203606 12 1 0 0.340721 1.237885 2.250168 13 1 0 0.352817 -1.271140 2.236529 14 1 0 2.369060 1.160206 -1.557573 15 6 0 -1.467108 1.140341 -0.244035 16 6 0 -0.278081 0.704142 -1.026698 17 6 0 -0.278844 -0.704396 -1.027648 18 6 0 -1.468105 -1.138846 -0.243362 19 8 0 -2.153637 0.001175 0.220854 20 1 0 0.146499 1.347950 -1.800399 21 1 0 0.135821 -1.346799 -1.808488 22 8 0 -1.951924 -2.218212 0.057608 23 8 0 -1.949175 2.220365 0.057329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587278 0.8577096 0.6505238 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5960065745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002562 -0.001012 0.003533 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514878400456E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9989 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 0.000155366 -0.000089730 0.000079716 2 6 0.000230271 -0.000083131 -0.000270115 3 6 -0.000004194 0.000033161 -0.000166927 4 6 -0.000346950 -0.000052805 -0.000136121 5 6 -0.000172707 0.000682509 0.000186781 6 6 -0.000149656 -0.000600709 0.000196975 7 1 0.000063947 0.000140450 0.000051864 8 1 -0.000116736 -0.000020445 0.000148431 9 1 0.000194262 -0.000019422 -0.000089343 10 1 0.000126356 -0.000123625 -0.000118985 11 1 0.000083857 0.000063958 -0.000086890 12 1 0.000133537 -0.000019510 -0.000110037 13 1 0.000113541 -0.000008632 -0.000076788 14 1 0.000473479 -0.000021312 0.000328602 15 6 -0.000103828 0.000053388 0.000287393 16 6 -0.000511794 -0.000020965 0.000253300 17 6 -0.000098701 0.000157571 -0.000160573 18 6 -0.000117577 0.000057501 0.000072773 19 8 0.000128526 0.000026914 -0.000188091 20 1 0.000067200 -0.000248851 -0.000325161 21 1 -0.000231388 0.000174107 0.000170383 22 8 0.000001880 0.000110479 0.000001110 23 8 0.000081307 -0.000190900 -0.000048296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682509 RMS 0.000199640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627653 RMS 0.000121596 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06041 0.00022 0.00946 0.01189 0.01354 Eigenvalues --- 0.01614 0.01809 0.01993 0.02107 0.02147 Eigenvalues --- 0.02308 0.02527 0.02707 0.02832 0.03251 Eigenvalues --- 0.03691 0.04041 0.04760 0.05134 0.05588 Eigenvalues --- 0.06095 0.07211 0.07405 0.08269 0.08506 Eigenvalues --- 0.12527 0.12950 0.14492 0.14661 0.14839 Eigenvalues --- 0.15724 0.15798 0.16689 0.20049 0.21170 Eigenvalues --- 0.21401 0.24481 0.24924 0.25010 0.25562 Eigenvalues --- 0.28194 0.30871 0.30889 0.31033 0.31103 Eigenvalues --- 0.31367 0.32843 0.33328 0.33435 0.33458 Eigenvalues --- 0.33577 0.33586 0.33885 0.36298 0.39647 Eigenvalues --- 0.40649 0.41361 0.42969 0.47325 0.49051 Eigenvalues --- 0.52975 0.95777 0.95837 Eigenvectors required to have negative eigenvalues: R13 R4 D50 D49 D57 1 -0.52531 -0.51244 0.15845 -0.15756 0.15187 D32 D7 A40 D23 D33 1 -0.13970 0.13911 -0.13860 0.13263 -0.13232 RFO step: Lambda0=4.262157434D-07 Lambda=-4.30695709D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03236904 RMS(Int)= 0.00066555 Iteration 2 RMS(Cart)= 0.00091007 RMS(Int)= 0.00014216 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00014216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81665 0.00011 0.00000 0.00198 0.00196 2.81860 R2 2.63269 0.00005 0.00000 -0.00075 -0.00070 2.63200 R3 2.08338 -0.00009 0.00000 -0.00053 -0.00053 2.08285 R4 4.08820 -0.00029 0.00000 0.00039 0.00057 4.08877 R5 2.87817 -0.00018 0.00000 -0.00175 -0.00177 2.87641 R6 2.12764 0.00015 0.00000 0.00181 0.00181 2.12944 R7 2.12095 0.00012 0.00000 -0.00031 -0.00035 2.12061 R8 2.81733 -0.00031 0.00000 -0.00104 -0.00106 2.81627 R9 2.12854 -0.00008 0.00000 -0.00062 -0.00062 2.12792 R10 2.12171 -0.00021 0.00000 0.00013 0.00005 2.12176 R11 2.63278 0.00009 0.00000 0.00008 0.00011 2.63288 R12 2.08330 -0.00004 0.00000 0.00010 0.00010 2.08340 R13 4.08449 0.00000 0.00000 -0.00404 -0.00389 4.08060 R14 2.64118 -0.00063 0.00000 -0.00275 -0.00266 2.63852 R15 2.07979 -0.00001 0.00000 -0.00007 -0.00007 2.07971 R16 2.07983 -0.00001 0.00000 -0.00035 -0.00035 2.07949 R17 4.24800 -0.00033 0.00000 0.03442 0.03426 4.28226 R18 4.23989 -0.00022 0.00000 -0.01367 -0.01375 4.22615 R19 2.81348 0.00012 0.00000 0.00267 0.00266 2.81615 R20 2.66253 0.00010 0.00000 0.00039 0.00041 2.66294 R21 2.30644 0.00019 0.00000 0.00047 0.00047 2.30691 R22 2.66175 0.00027 0.00000 0.00136 0.00126 2.66301 R23 2.06437 0.00018 0.00000 0.00017 0.00016 2.06453 R24 2.81448 -0.00003 0.00000 -0.00122 -0.00123 2.81326 R25 2.06520 -0.00011 0.00000 -0.00026 -0.00033 2.06488 R26 2.66250 0.00007 0.00000 0.00084 0.00087 2.66337 R27 2.30647 0.00010 0.00000 0.00032 0.00032 2.30679 A1 2.09250 0.00009 0.00000 -0.00365 -0.00389 2.08861 A2 2.02862 -0.00002 0.00000 0.00256 0.00270 2.03132 A3 2.09359 -0.00004 0.00000 0.00340 0.00349 2.09709 A4 1.98247 -0.00018 0.00000 -0.00226 -0.00274 1.97973 A5 1.87549 0.00005 0.00000 -0.00326 -0.00309 1.87241 A6 1.92150 0.00016 0.00000 0.00389 0.00392 1.92542 A7 1.90427 -0.00001 0.00000 -0.00089 -0.00083 1.90345 A8 1.91906 0.00003 0.00000 0.00068 0.00099 1.92005 A9 1.85620 -0.00004 0.00000 0.00197 0.00188 1.85808 A10 1.98149 0.00006 0.00000 -0.00016 -0.00057 1.98092 A11 1.90457 -0.00008 0.00000 0.00020 0.00023 1.90479 A12 1.91810 0.00012 0.00000 -0.00059 -0.00027 1.91782 A13 1.87391 -0.00001 0.00000 0.00196 0.00217 1.87609 A14 1.92589 -0.00015 0.00000 0.00064 0.00056 1.92645 A15 1.85497 0.00006 0.00000 -0.00215 -0.00219 1.85278 A16 2.09095 0.00006 0.00000 0.00678 0.00657 2.09752 A17 2.02899 -0.00001 0.00000 -0.00239 -0.00229 2.02670 A18 2.09370 -0.00003 0.00000 -0.00139 -0.00130 2.09240 A19 2.06291 0.00004 0.00000 0.00096 0.00086 2.06377 A20 2.10813 -0.00007 0.00000 -0.00117 -0.00113 2.10700 A21 2.10004 0.00002 0.00000 -0.00112 -0.00108 2.09896 A22 2.06334 -0.00004 0.00000 -0.00316 -0.00323 2.06011 A23 2.10754 0.00000 0.00000 0.00264 0.00266 2.11020 A24 2.10015 0.00002 0.00000 -0.00032 -0.00028 2.09987 A25 1.74249 0.00013 0.00000 -0.02450 -0.02501 1.71749 A26 1.73301 0.00021 0.00000 0.02251 0.02189 1.75490 A27 1.90256 -0.00003 0.00000 -0.00008 -0.00014 1.90242 A28 2.35250 -0.00004 0.00000 -0.00056 -0.00053 2.35198 A29 2.02810 0.00008 0.00000 0.00063 0.00066 2.02876 A30 1.86806 -0.00005 0.00000 -0.00172 -0.00175 1.86631 A31 2.10604 -0.00008 0.00000 -0.00569 -0.00556 2.10048 A32 2.20071 0.00008 0.00000 0.00044 0.00023 2.20094 A33 1.86688 0.00003 0.00000 0.00195 0.00198 1.86887 A34 2.19950 0.00019 0.00000 0.00143 0.00120 2.20070 A35 2.10337 -0.00019 0.00000 0.00166 0.00179 2.10516 A36 1.90286 -0.00001 0.00000 -0.00079 -0.00085 1.90201 A37 2.35230 -0.00005 0.00000 0.00018 0.00020 2.35250 A38 2.02799 0.00006 0.00000 0.00065 0.00067 2.02867 A39 1.88432 0.00007 0.00000 0.00088 0.00084 1.88515 A40 1.83283 -0.00032 0.00000 -0.03121 -0.03163 1.80119 A41 1.81757 -0.00022 0.00000 0.02258 0.02205 1.83962 D1 -0.55871 0.00004 0.00000 -0.04534 -0.04532 -0.60403 D2 1.54929 -0.00006 0.00000 -0.05014 -0.05019 1.49910 D3 -2.71936 0.00001 0.00000 -0.04758 -0.04763 -2.76699 D4 2.97189 -0.00006 0.00000 -0.05245 -0.05244 2.91945 D5 -1.20330 -0.00015 0.00000 -0.05726 -0.05731 -1.26061 D6 0.81124 -0.00009 0.00000 -0.05470 -0.05475 0.75649 D7 0.58876 -0.00001 0.00000 0.00716 0.00706 0.59583 D8 -2.71914 -0.00013 0.00000 0.00137 0.00133 -2.71781 D9 -2.95636 0.00010 0.00000 0.01428 0.01419 -2.94217 D10 0.01893 -0.00002 0.00000 0.00849 0.00846 0.02739 D11 -0.00767 -0.00004 0.00000 0.05773 0.05768 0.05002 D12 2.08163 -0.00006 0.00000 0.06025 0.06023 2.14186 D13 -2.17395 0.00003 0.00000 0.05745 0.05757 -2.11638 D14 -2.09940 0.00002 0.00000 0.06396 0.06394 -2.03546 D15 -0.01011 0.00000 0.00000 0.06649 0.06649 0.05638 D16 2.01750 0.00009 0.00000 0.06368 0.06383 2.08133 D17 2.15432 0.00007 0.00000 0.06171 0.06158 2.21590 D18 -2.03958 0.00004 0.00000 0.06424 0.06413 -1.97544 D19 -0.01197 0.00013 0.00000 0.06144 0.06147 0.04950 D20 0.58523 -0.00017 0.00000 0.04061 0.04035 0.62558 D21 -1.61181 -0.00007 0.00000 0.04024 0.04036 -1.57146 D22 2.61192 -0.00005 0.00000 0.03982 0.03974 2.65166 D23 0.57074 -0.00001 0.00000 -0.04116 -0.04124 0.52950 D24 -2.96273 0.00004 0.00000 -0.03348 -0.03352 -2.99625 D25 -1.53592 0.00005 0.00000 -0.04267 -0.04268 -1.57859 D26 1.21380 0.00010 0.00000 -0.03499 -0.03496 1.17885 D27 2.73279 0.00007 0.00000 -0.04155 -0.04158 2.69120 D28 -0.80068 0.00012 0.00000 -0.03387 -0.03386 -0.83454 D29 1.60284 -0.00003 0.00000 0.04218 0.04212 1.64496 D30 -0.59539 -0.00008 0.00000 0.04235 0.04265 -0.55274 D31 -2.62174 -0.00002 0.00000 0.04090 0.04101 -2.58073 D32 -0.59203 0.00001 0.00000 0.00277 0.00285 -0.58918 D33 2.71551 0.00011 0.00000 0.01191 0.01196 2.72747 D34 2.95602 -0.00005 0.00000 -0.00507 -0.00503 2.95099 D35 -0.01963 0.00006 0.00000 0.00408 0.00408 -0.01555 D36 -0.00055 -0.00001 0.00000 0.01333 0.01335 0.01279 D37 -2.97657 0.00011 0.00000 0.01880 0.01875 -2.95782 D38 2.97589 -0.00012 0.00000 0.00423 0.00428 2.98017 D39 -0.00013 0.00000 0.00000 0.00970 0.00968 0.00956 D40 0.35732 -0.00004 0.00000 -0.06128 -0.06126 0.29605 D41 -0.34061 -0.00013 0.00000 -0.06070 -0.06059 -0.40120 D42 0.00905 -0.00006 0.00000 -0.01599 -0.01598 -0.00693 D43 2.69487 -0.00012 0.00000 -0.02925 -0.02924 2.66563 D44 -3.12531 0.00009 0.00000 -0.01422 -0.01421 -3.13953 D45 -0.43948 0.00003 0.00000 -0.02748 -0.02748 -0.46696 D46 -0.01324 0.00010 0.00000 0.01721 0.01721 0.00398 D47 3.12263 -0.00002 0.00000 0.01581 0.01581 3.13845 D48 -0.00139 -0.00001 0.00000 0.00827 0.00826 0.00688 D49 2.64143 0.00000 0.00000 0.01900 0.01905 2.66049 D50 -2.65538 0.00012 0.00000 0.02457 0.02452 -2.63086 D51 -0.01256 0.00012 0.00000 0.03530 0.03531 0.02275 D52 2.42531 0.00006 0.00000 0.04871 0.04877 2.47408 D53 -1.26407 -0.00007 0.00000 0.03170 0.03179 -1.23228 D54 -0.00670 0.00007 0.00000 0.00202 0.00201 -0.00469 D55 3.12506 0.00004 0.00000 0.00661 0.00658 3.13164 D56 -2.68256 -0.00006 0.00000 -0.00791 -0.00786 -2.69042 D57 0.44920 -0.00009 0.00000 -0.00333 -0.00329 0.44591 D58 1.25764 0.00002 0.00000 0.03703 0.03690 1.29454 D59 -2.44384 0.00010 0.00000 0.04913 0.04903 -2.39481 D60 0.01237 -0.00011 0.00000 -0.01205 -0.01205 0.00032 D61 -3.12144 -0.00008 0.00000 -0.01568 -0.01567 -3.13711 Item Value Threshold Converged? Maximum Force 0.000628 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.120597 0.001800 NO RMS Displacement 0.032409 0.001200 NO Predicted change in Energy=-2.368525D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290138 1.358740 0.304767 2 6 0 -2.416191 0.779363 -0.483281 3 6 0 -2.410170 -0.742342 -0.518661 4 6 0 -1.321009 -1.351363 0.296101 5 6 0 -0.852190 -0.701809 1.436044 6 6 0 -0.828407 0.694229 1.438388 7 1 0 -3.389249 -1.124850 -0.114841 8 1 0 -3.374507 1.132579 -0.007187 9 1 0 -2.411013 1.187799 -1.528476 10 1 0 -1.116498 2.440907 0.188149 11 1 0 -1.186333 -2.440425 0.189862 12 1 0 -0.359743 -1.266250 2.242322 13 1 0 -0.309688 1.239542 2.241186 14 1 0 -2.349717 -1.099361 -1.581455 15 6 0 1.461783 -1.141861 -0.234328 16 6 0 0.268840 -0.722501 -1.022897 17 6 0 0.264155 0.686567 -1.042042 18 6 0 1.457392 1.138199 -0.274921 19 8 0 2.154173 0.007396 0.196431 20 1 0 -0.141053 -1.378182 -1.794666 21 1 0 -0.167818 1.318263 -1.821994 22 8 0 1.935028 2.224443 0.011519 23 8 0 1.942623 -2.215533 0.091691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491540 0.000000 3 C 2.519336 1.522128 0.000000 4 C 2.710293 2.519296 1.490308 0.000000 5 C 2.391119 2.885096 2.499963 1.393262 0.000000 6 C 1.392792 2.494217 2.897542 2.394143 1.396242 7 H 3.278804 2.169935 1.126045 2.120802 3.003478 8 H 2.119684 1.126853 2.169535 3.237098 3.436565 9 H 2.155542 1.122177 2.178342 3.311274 3.845637 10 H 1.102195 2.213763 3.508025 3.799314 3.391720 11 H 3.802319 3.511795 2.209811 1.102488 2.165042 12 H 3.392687 3.980253 3.478758 2.172337 1.100537 13 H 2.173755 3.474455 3.994577 3.393952 2.170577 14 H 3.274569 2.177156 1.122785 2.155681 3.392039 15 C 3.757219 4.334946 3.902881 2.840629 2.887604 16 C 2.919704 3.123487 2.726123 2.159362 2.702503 17 C 2.163686 2.739539 3.076967 2.908012 3.052003 18 C 2.816664 3.895744 4.307422 3.774056 3.412799 19 O 3.701506 4.684673 4.680459 3.732700 3.328337 20 H 3.635761 3.398673 2.679808 2.400900 3.376489 21 H 2.405067 2.671655 3.312538 3.597648 3.894080 22 O 3.352183 4.611528 5.288067 4.844497 4.284951 23 O 4.824061 5.319704 4.635690 3.382287 3.451031 6 7 8 9 10 6 C 0.000000 7 H 3.504209 0.000000 8 H 2.960483 2.260042 0.000000 9 H 3.398608 2.881607 1.801580 0.000000 10 H 2.167252 4.239318 2.616960 2.488543 0.000000 11 H 3.393078 2.583877 4.194435 4.197206 4.881831 12 H 2.170122 3.841109 4.461330 4.944591 4.305266 13 H 1.100418 4.541466 3.802596 4.316086 2.511808 14 H 3.827636 1.797841 2.917203 2.288595 4.145579 15 C 3.378487 4.852533 5.349240 4.701137 4.434213 16 C 3.044503 3.790523 4.212715 3.329635 3.659637 17 C 2.710403 4.181901 3.809161 2.764846 2.548976 18 C 2.890920 5.351350 4.839314 4.066745 2.921710 19 O 3.303026 5.666428 5.645688 5.020914 4.076681 20 H 3.901279 3.665620 4.467015 3.436253 4.412311 21 H 3.384655 4.388711 3.689289 2.266075 2.490180 22 O 3.466135 6.291396 5.420672 4.725917 3.064289 23 O 4.237795 5.446201 6.284226 5.758624 5.572248 11 12 13 14 15 11 H 0.000000 12 H 2.504901 0.000000 13 H 4.303323 2.506292 0.000000 14 H 2.507883 4.313828 4.923898 0.000000 15 C 2.979719 3.076885 3.864888 4.042782 0.000000 16 C 2.557259 3.369337 3.852083 2.703859 1.490240 17 C 3.660544 3.871665 3.378560 3.211360 2.330208 18 C 4.473461 3.926814 3.076303 4.605191 2.280426 19 O 4.141359 3.482473 3.430717 4.966973 1.409166 20 H 2.481798 4.044456 4.813421 2.236380 2.249352 21 H 4.383225 4.820290 4.066418 3.265494 3.350894 22 O 5.615665 4.735757 3.313638 5.651928 3.408285 23 O 3.138563 3.290477 4.650890 4.740194 1.220765 16 17 18 19 20 16 C 0.000000 17 C 1.409207 0.000000 18 C 2.331165 1.488711 0.000000 19 O 2.360930 2.359504 1.409394 0.000000 20 H 1.092500 2.234687 3.346166 3.339514 0.000000 21 H 2.234713 1.092686 2.251036 3.344256 2.696716 22 O 3.539870 2.503372 1.220701 2.235512 4.533357 23 O 2.504595 3.539038 3.408426 2.235428 2.932781 21 22 23 21 H 0.000000 22 O 2.933410 0.000000 23 O 4.539148 4.440706 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.290070 -1.348853 0.320232 2 6 0 2.410196 -0.777927 -0.482297 3 6 0 2.399323 0.743057 -0.540304 4 6 0 1.312583 1.360900 0.271042 5 6 0 0.851737 0.727015 1.422993 6 6 0 0.832249 -0.668897 1.446255 7 1 0 3.379327 1.134467 -0.147406 8 1 0 3.372072 -1.121140 -0.006066 9 1 0 2.400794 -1.201915 -1.521252 10 1 0 1.119141 -2.433152 0.220663 11 1 0 1.174013 2.447849 0.149308 12 1 0 0.361794 1.301940 2.223367 13 1 0 0.319419 -1.203728 2.259815 14 1 0 2.332208 1.084009 -1.607963 15 6 0 -1.472294 1.135197 -0.241495 16 6 0 -0.282219 0.707694 -1.030024 17 6 0 -0.273312 -0.701483 -1.028206 18 6 0 -1.461123 -1.145191 -0.248148 19 8 0 -2.158890 -0.009574 0.209985 20 1 0 0.121612 1.353018 -1.813628 21 1 0 0.156503 -1.343443 -1.800935 22 8 0 -1.933918 -2.228467 0.056958 23 8 0 -1.954710 2.212169 0.071034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583279 0.8585661 0.6512201 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6615126073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005905 0.000190 -0.000145 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514301401892E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9989 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 -0.000221599 0.000677225 -0.001852686 2 6 0.000392499 0.000836276 0.000654380 3 6 -0.000607049 -0.000260624 -0.000063054 4 6 0.000433071 -0.000863189 -0.000909097 5 6 0.000346152 -0.000603055 0.000292188 6 6 0.000114110 0.000178773 0.000262291 7 1 -0.000111175 0.000133653 0.000263161 8 1 0.000260457 0.000001109 -0.000264978 9 1 0.000406103 -0.000002521 0.000116547 10 1 -0.000424743 0.000186842 0.000424453 11 1 -0.000006654 -0.000056832 0.000065050 12 1 -0.000058060 -0.000224432 0.000079787 13 1 -0.000100536 0.000238675 0.000068921 14 1 0.000587873 -0.000203511 0.000260728 15 6 0.000112911 0.000131862 -0.000294439 16 6 0.000213149 0.000482341 0.000759161 17 6 -0.000424965 -0.000200654 0.000331034 18 6 0.000029509 -0.000447855 0.000126205 19 8 -0.000335201 -0.000095264 0.000262228 20 1 -0.000423071 -0.000240620 -0.000076969 21 1 -0.000100228 0.000010321 -0.000038296 22 8 0.000050045 -0.000278007 -0.000206994 23 8 -0.000132601 0.000599485 -0.000259620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001852686 RMS 0.000417734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001265834 RMS 0.000271536 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06117 0.00086 0.00912 0.01010 0.01398 Eigenvalues --- 0.01592 0.01787 0.02014 0.02098 0.02147 Eigenvalues --- 0.02332 0.02621 0.02719 0.02806 0.03275 Eigenvalues --- 0.03658 0.03965 0.05020 0.05161 0.05513 Eigenvalues --- 0.06090 0.07181 0.07384 0.08246 0.08429 Eigenvalues --- 0.12560 0.12875 0.14503 0.14693 0.14779 Eigenvalues --- 0.15703 0.15781 0.16661 0.20036 0.21167 Eigenvalues --- 0.21402 0.24473 0.24922 0.25010 0.25545 Eigenvalues --- 0.28195 0.30870 0.30890 0.31020 0.31108 Eigenvalues --- 0.31368 0.32843 0.33325 0.33433 0.33465 Eigenvalues --- 0.33577 0.33587 0.33888 0.36348 0.39671 Eigenvalues --- 0.40734 0.41425 0.42972 0.47322 0.49060 Eigenvalues --- 0.52947 0.95777 0.95838 Eigenvectors required to have negative eigenvalues: R13 R4 D50 D49 A40 1 -0.52890 -0.51544 0.16067 -0.15610 -0.14013 D7 D32 D1 D45 D23 1 0.13909 -0.13762 -0.13401 -0.13140 0.12831 RFO step: Lambda0=2.634197396D-06 Lambda=-1.30033313D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02420002 RMS(Int)= 0.00038833 Iteration 2 RMS(Cart)= 0.00052661 RMS(Int)= 0.00008676 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00008676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81860 -0.00089 0.00000 -0.00197 -0.00199 2.81662 R2 2.63200 0.00083 0.00000 0.00052 0.00055 2.63255 R3 2.08285 0.00007 0.00000 0.00028 0.00028 2.08313 R4 4.08877 -0.00033 0.00000 -0.00282 -0.00270 4.08608 R5 2.87641 0.00084 0.00000 0.00172 0.00172 2.87812 R6 2.12944 -0.00033 0.00000 -0.00115 -0.00115 2.12830 R7 2.12061 -0.00022 0.00000 0.00010 0.00008 2.12069 R8 2.81627 0.00023 0.00000 0.00016 0.00015 2.81643 R9 2.12792 0.00015 0.00000 0.00050 0.00050 2.12842 R10 2.12176 -0.00020 0.00000 -0.00040 -0.00045 2.12131 R11 2.63288 0.00046 0.00000 -0.00024 -0.00023 2.63265 R12 2.08340 0.00005 0.00000 -0.00014 -0.00014 2.08326 R13 4.08060 -0.00052 0.00000 0.00466 0.00474 4.08534 R14 2.63852 0.00127 0.00000 0.00214 0.00219 2.64070 R15 2.07971 0.00015 0.00000 0.00017 0.00017 2.07988 R16 2.07949 0.00012 0.00000 0.00034 0.00034 2.07983 R17 4.28226 -0.00017 0.00000 -0.03514 -0.03523 4.24703 R18 4.22615 -0.00024 0.00000 0.00236 0.00231 4.22845 R19 2.81615 -0.00044 0.00000 -0.00189 -0.00190 2.81425 R20 2.66294 -0.00052 0.00000 -0.00040 -0.00039 2.66255 R21 2.30691 -0.00065 0.00000 -0.00038 -0.00038 2.30653 R22 2.66301 -0.00043 0.00000 -0.00122 -0.00128 2.66173 R23 2.06453 0.00034 0.00000 0.00029 0.00029 2.06482 R24 2.81326 -0.00010 0.00000 0.00091 0.00090 2.81416 R25 2.06488 0.00013 0.00000 0.00042 0.00036 2.06524 R26 2.66337 -0.00041 0.00000 -0.00084 -0.00082 2.66254 R27 2.30679 -0.00028 0.00000 -0.00027 -0.00027 2.30652 A1 2.08861 -0.00045 0.00000 0.00296 0.00282 2.09143 A2 2.03132 0.00017 0.00000 -0.00218 -0.00210 2.02922 A3 2.09709 0.00019 0.00000 -0.00253 -0.00249 2.09460 A4 1.97973 0.00038 0.00000 0.00258 0.00230 1.98202 A5 1.87241 -0.00008 0.00000 0.00155 0.00166 1.87407 A6 1.92542 -0.00033 0.00000 -0.00225 -0.00225 1.92317 A7 1.90345 -0.00014 0.00000 -0.00007 -0.00003 1.90342 A8 1.92005 0.00006 0.00000 -0.00082 -0.00062 1.91943 A9 1.85808 0.00009 0.00000 -0.00114 -0.00119 1.85689 A10 1.98092 0.00036 0.00000 0.00106 0.00083 1.98175 A11 1.90479 -0.00016 0.00000 -0.00096 -0.00095 1.90385 A12 1.91782 0.00001 0.00000 0.00107 0.00125 1.91907 A13 1.87609 -0.00004 0.00000 -0.00137 -0.00125 1.87484 A14 1.92645 -0.00040 0.00000 -0.00237 -0.00242 1.92403 A15 1.85278 0.00022 0.00000 0.00264 0.00262 1.85540 A16 2.09752 -0.00055 0.00000 -0.00457 -0.00468 2.09284 A17 2.02670 0.00034 0.00000 0.00196 0.00201 2.02871 A18 2.09240 0.00018 0.00000 0.00138 0.00144 2.09384 A19 2.06377 -0.00003 0.00000 -0.00040 -0.00047 2.06330 A20 2.10700 -0.00015 0.00000 0.00041 0.00043 2.10743 A21 2.09896 0.00021 0.00000 0.00083 0.00086 2.09982 A22 2.06011 0.00029 0.00000 0.00275 0.00271 2.06283 A23 2.11020 -0.00034 0.00000 -0.00238 -0.00237 2.10783 A24 2.09987 0.00007 0.00000 0.00006 0.00008 2.09995 A25 1.71749 -0.00022 0.00000 0.01932 0.01901 1.73649 A26 1.75490 0.00000 0.00000 -0.01316 -0.01354 1.74136 A27 1.90242 0.00025 0.00000 0.00031 0.00027 1.90269 A28 2.35198 -0.00005 0.00000 0.00015 0.00018 2.35216 A29 2.02876 -0.00020 0.00000 -0.00047 -0.00045 2.02831 A30 1.86631 0.00001 0.00000 0.00115 0.00113 1.86744 A31 2.10048 -0.00015 0.00000 0.00336 0.00343 2.10391 A32 2.20094 0.00013 0.00000 0.00015 0.00004 2.20098 A33 1.86887 -0.00023 0.00000 -0.00136 -0.00134 1.86753 A34 2.20070 0.00009 0.00000 0.00136 0.00121 2.20191 A35 2.10516 0.00009 0.00000 -0.00250 -0.00239 2.10278 A36 1.90201 0.00022 0.00000 0.00071 0.00067 1.90268 A37 2.35250 -0.00004 0.00000 -0.00042 -0.00041 2.35209 A38 2.02867 -0.00018 0.00000 -0.00031 -0.00030 2.02837 A39 1.88515 -0.00026 0.00000 -0.00073 -0.00076 1.88439 A40 1.80119 -0.00001 0.00000 0.02348 0.02323 1.82443 A41 1.83962 0.00011 0.00000 -0.01481 -0.01517 1.82446 D1 -0.60403 0.00016 0.00000 0.03471 0.03471 -0.56932 D2 1.49910 0.00016 0.00000 0.03727 0.03723 1.53633 D3 -2.76699 0.00005 0.00000 0.03561 0.03557 -2.73142 D4 2.91945 0.00035 0.00000 0.04015 0.04015 2.95961 D5 -1.26061 0.00035 0.00000 0.04271 0.04268 -1.21793 D6 0.75649 0.00024 0.00000 0.04105 0.04102 0.79751 D7 0.59583 -0.00001 0.00000 -0.00525 -0.00531 0.59051 D8 -2.71781 0.00015 0.00000 -0.00245 -0.00247 -2.72028 D9 -2.94217 -0.00022 0.00000 -0.01076 -0.01082 -2.95298 D10 0.02739 -0.00006 0.00000 -0.00795 -0.00798 0.01941 D11 0.05002 -0.00009 0.00000 -0.04329 -0.04332 0.00670 D12 2.14186 -0.00002 0.00000 -0.04502 -0.04502 2.09683 D13 -2.11638 0.00016 0.00000 -0.04178 -0.04171 -2.15809 D14 -2.03546 -0.00013 0.00000 -0.04685 -0.04687 -2.08233 D15 0.05638 -0.00006 0.00000 -0.04858 -0.04858 0.00780 D16 2.08133 0.00012 0.00000 -0.04535 -0.04526 2.03607 D17 2.21590 -0.00020 0.00000 -0.04498 -0.04506 2.17083 D18 -1.97544 -0.00012 0.00000 -0.04671 -0.04677 -2.02222 D19 0.04950 0.00005 0.00000 -0.04347 -0.04346 0.00604 D20 0.62558 0.00031 0.00000 -0.03102 -0.03118 0.59440 D21 -1.57146 0.00001 0.00000 -0.03213 -0.03207 -1.60353 D22 2.65166 0.00009 0.00000 -0.03097 -0.03103 2.62063 D23 0.52950 0.00006 0.00000 0.02988 0.02983 0.55933 D24 -2.99625 0.00002 0.00000 0.02686 0.02684 -2.96941 D25 -1.57859 0.00006 0.00000 0.03137 0.03136 -1.54723 D26 1.17885 0.00002 0.00000 0.02835 0.02837 1.20722 D27 2.69120 0.00004 0.00000 0.03025 0.03022 2.72142 D28 -0.83454 0.00000 0.00000 0.02723 0.02723 -0.80732 D29 1.64496 -0.00006 0.00000 -0.03392 -0.03396 1.61100 D30 -0.55274 -0.00025 0.00000 -0.03436 -0.03420 -0.58694 D31 -2.58073 -0.00012 0.00000 -0.03301 -0.03295 -2.61368 D32 -0.58918 0.00022 0.00000 -0.00030 -0.00026 -0.58944 D33 2.72747 -0.00003 0.00000 -0.00578 -0.00576 2.72171 D34 2.95099 0.00023 0.00000 0.00278 0.00279 2.95378 D35 -0.01555 -0.00001 0.00000 -0.00271 -0.00271 -0.01826 D36 0.01279 -0.00007 0.00000 -0.01130 -0.01129 0.00150 D37 -2.95782 -0.00020 0.00000 -0.01383 -0.01386 -2.97168 D38 2.98017 0.00013 0.00000 -0.00589 -0.00586 2.97431 D39 0.00956 0.00001 0.00000 -0.00842 -0.00843 0.00112 D40 0.29605 0.00014 0.00000 0.04878 0.04880 0.34486 D41 -0.40120 0.00004 0.00000 0.04642 0.04650 -0.35470 D42 -0.00693 0.00015 0.00000 0.01307 0.01308 0.00615 D43 2.66563 0.00018 0.00000 0.02170 0.02170 2.68733 D44 -3.13953 0.00006 0.00000 0.01303 0.01303 -3.12649 D45 -0.46696 0.00009 0.00000 0.02166 0.02165 -0.44531 D46 0.00398 -0.00016 0.00000 -0.01393 -0.01392 -0.00995 D47 3.13845 -0.00010 0.00000 -0.01389 -0.01388 3.12456 D48 0.00688 -0.00007 0.00000 -0.00693 -0.00692 -0.00005 D49 2.66049 -0.00016 0.00000 -0.01302 -0.01298 2.64751 D50 -2.63086 0.00000 0.00000 -0.01734 -0.01737 -2.64823 D51 0.02275 -0.00009 0.00000 -0.02343 -0.02342 -0.00067 D52 2.47408 0.00005 0.00000 -0.03576 -0.03569 2.43839 D53 -1.23228 0.00003 0.00000 -0.02481 -0.02473 -1.25701 D54 -0.00469 -0.00003 0.00000 -0.00136 -0.00137 -0.00607 D55 3.13164 -0.00013 0.00000 -0.00726 -0.00728 3.12436 D56 -2.69042 0.00005 0.00000 0.00305 0.00308 -2.68734 D57 0.44591 -0.00005 0.00000 -0.00285 -0.00282 0.44309 D58 1.29454 0.00004 0.00000 -0.03098 -0.03104 1.26350 D59 -2.39481 -0.00014 0.00000 -0.03733 -0.03738 -2.43218 D60 0.00032 0.00012 0.00000 0.00959 0.00960 0.00992 D61 -3.13711 0.00020 0.00000 0.01426 0.01427 -3.12284 Item Value Threshold Converged? Maximum Force 0.001266 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.092266 0.001800 NO RMS Displacement 0.024181 0.001200 NO Predicted change in Energy=-6.739786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299482 1.361281 0.300777 2 6 0 -2.409781 0.770714 -0.499239 3 6 0 -2.414020 -0.752313 -0.503325 4 6 0 -1.312355 -1.352934 0.300945 5 6 0 -0.843980 -0.696468 1.436954 6 6 0 -0.836422 0.700911 1.436633 7 1 0 -3.386684 -1.118994 -0.069681 8 1 0 -3.377063 1.139962 -0.056012 9 1 0 -2.376228 1.156817 -1.552415 10 1 0 -1.144410 2.447300 0.192723 11 1 0 -1.168954 -2.440850 0.195178 12 1 0 -0.344591 -1.254472 2.243565 13 1 0 -0.330168 1.253953 2.242345 14 1 0 -2.376212 -1.132688 -1.558785 15 6 0 1.456016 -1.147646 -0.254450 16 6 0 0.263681 -0.708231 -1.031028 17 6 0 0.269363 0.700286 -1.032329 18 6 0 1.465104 1.131612 -0.256542 19 8 0 2.150714 -0.010346 0.202840 20 1 0 -0.162919 -1.351124 -1.804719 21 1 0 -0.151318 1.346120 -1.807126 22 8 0 1.954322 2.209841 0.039851 23 8 0 1.935660 -2.229182 0.045548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490490 0.000000 3 C 2.521122 1.523038 0.000000 4 C 2.714246 2.520817 1.490389 0.000000 5 C 2.394308 2.890190 2.496563 1.393140 0.000000 6 C 1.393084 2.495582 2.892077 2.394698 1.397400 7 H 3.262732 2.170220 1.126312 2.120125 2.985602 8 H 2.119581 1.126246 2.169849 3.256527 3.466689 9 H 2.153023 1.122221 2.178714 3.296303 3.836505 10 H 1.102343 2.211542 3.511967 3.805482 3.394355 11 H 3.805836 3.512265 2.211165 1.102412 2.165753 12 H 3.395351 3.986146 3.475644 2.172564 1.100627 13 H 2.172735 3.474852 3.988264 3.395524 2.171819 14 H 3.291991 2.178693 1.122547 2.153810 3.393004 15 C 3.767727 4.322548 3.898129 2.830987 2.890397 16 C 2.915487 3.101206 2.729560 2.161871 2.705178 17 C 2.162258 2.732573 3.096842 2.914646 3.047591 18 C 2.829539 3.899216 4.319453 3.768029 3.397304 19 O 3.714137 4.679860 4.678246 3.715511 3.310890 20 H 3.616909 3.354827 2.668269 2.398964 3.376517 21 H 2.400367 2.672511 3.350095 3.616194 3.895639 22 O 3.372740 4.626781 5.305828 4.840735 4.269546 23 O 4.839702 5.308392 4.626242 3.373817 3.465779 6 7 8 9 10 6 C 0.000000 7 H 3.476330 0.000000 8 H 2.979196 2.259019 0.000000 9 H 3.393119 2.898074 1.800327 0.000000 10 H 2.166112 4.220794 2.599181 2.495642 0.000000 11 H 3.394473 2.595338 4.214387 4.177893 4.888212 12 H 2.171764 3.824107 4.496360 4.934706 4.306829 13 H 1.100600 4.507620 3.818247 4.312309 2.507593 14 H 3.834784 1.799632 2.902580 2.289514 4.171503 15 C 3.395909 4.846309 5.350812 4.656325 4.459352 16 C 3.047172 3.797115 4.197796 3.274044 3.665742 17 C 2.705278 4.195611 3.800386 2.734605 2.559602 18 C 2.889527 5.351635 4.846325 4.054104 2.956762 19 O 3.309247 5.653862 5.652127 4.993636 4.110714 20 H 3.894973 3.668365 4.426535 3.354424 4.402400 21 H 3.377518 4.423019 3.676184 2.247429 2.489623 22 O 3.466428 6.294401 5.438520 4.732635 3.111574 23 O 4.266732 5.438119 6.291778 5.710591 5.601605 11 12 13 14 15 11 H 0.000000 12 H 2.506583 0.000000 13 H 4.306509 2.508466 0.000000 14 H 2.499029 4.312793 4.932641 0.000000 15 C 2.960575 3.081182 3.897707 4.048146 0.000000 16 C 2.560858 3.375106 3.862356 2.725386 1.489236 17 C 3.666368 3.863871 3.374829 3.261291 2.329827 18 C 4.461479 3.901145 3.079352 4.645277 2.279277 19 O 4.114317 3.455280 3.451494 4.985583 1.408961 20 H 2.489818 4.053511 4.815924 2.237602 2.250709 21 H 4.402947 4.817523 4.054466 3.340107 3.348611 22 O 5.604275 4.705616 3.314151 5.699269 3.406999 23 O 3.115416 3.313742 4.700225 4.729527 1.220564 16 17 18 19 20 16 C 0.000000 17 C 1.408528 0.000000 18 C 2.329864 1.489189 0.000000 19 O 2.360163 2.360111 1.408958 0.000000 20 H 1.092656 2.234219 3.348326 3.343782 0.000000 21 H 2.234929 1.092879 2.250143 3.343549 2.697270 22 O 3.538388 2.503481 1.220558 2.234809 4.534934 23 O 2.503562 3.538382 3.406995 2.234775 2.932321 21 22 23 21 H 0.000000 22 O 2.931051 0.000000 23 O 4.535489 4.439066 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302416 -1.356894 0.296706 2 6 0 2.405052 -0.762125 -0.510762 3 6 0 2.402559 0.760901 -0.516120 4 6 0 1.303338 1.357351 0.294573 5 6 0 0.845010 0.699792 1.434043 6 6 0 0.843603 -0.697607 1.434912 7 1 0 3.376306 1.132223 -0.088903 8 1 0 3.376718 -1.126741 -0.073327 9 1 0 2.366579 -1.149262 -1.563390 10 1 0 1.151451 -2.443675 0.190518 11 1 0 1.154485 2.444536 0.188820 12 1 0 0.348250 1.256276 2.243323 13 1 0 0.344865 -1.252188 2.244245 14 1 0 2.356441 1.140214 -1.571632 15 6 0 -1.467540 1.139420 -0.243227 16 6 0 -0.278187 0.704596 -1.026932 17 6 0 -0.277675 -0.703932 -1.027044 18 6 0 -1.466604 -1.139857 -0.243398 19 8 0 -2.154334 -0.000537 0.219354 20 1 0 0.140705 1.348705 -1.803816 21 1 0 0.140966 -1.348565 -1.803944 22 8 0 -1.949196 -2.219977 0.056949 23 8 0 -1.950045 2.219089 0.058897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583460 0.8580406 0.6507934 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6215930275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004161 -0.000301 0.000423 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514994588565E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9989 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 0.000063832 0.000050247 -0.000199229 2 6 -0.000082628 -0.000051695 0.000004054 3 6 -0.000290981 0.000065685 -0.000092550 4 6 0.000069590 -0.000110875 -0.000131607 5 6 0.000032029 0.000310523 0.000124959 6 6 0.000043071 -0.000365527 0.000153961 7 1 0.000032917 0.000089070 0.000051142 8 1 -0.000025231 -0.000014094 -0.000021376 9 1 0.000242854 -0.000003604 -0.000058628 10 1 0.000000014 0.000007278 0.000041529 11 1 0.000046578 0.000022288 -0.000010994 12 1 0.000012705 -0.000024098 -0.000030809 13 1 0.000013461 0.000027640 -0.000025058 14 1 0.000312517 0.000009572 0.000119154 15 6 -0.000074762 0.000007433 0.000089955 16 6 -0.000123218 0.000007434 0.000097373 17 6 -0.000197252 0.000185793 0.000096036 18 6 0.000062004 -0.000050732 -0.000073596 19 8 0.000040405 -0.000007385 -0.000020298 20 1 -0.000053523 -0.000153657 -0.000125507 21 1 -0.000133749 -0.000024709 0.000002747 22 8 -0.000010512 0.000041184 0.000047283 23 8 0.000019880 -0.000017769 -0.000038541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365527 RMS 0.000111459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238058 RMS 0.000051700 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 12 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05937 0.00101 0.00953 0.01098 0.01375 Eigenvalues --- 0.01563 0.01811 0.02003 0.02076 0.02145 Eigenvalues --- 0.02255 0.02548 0.02631 0.02757 0.03291 Eigenvalues --- 0.03662 0.03953 0.04985 0.05133 0.05509 Eigenvalues --- 0.06048 0.07189 0.07411 0.08265 0.08481 Eigenvalues --- 0.12566 0.12896 0.14488 0.14653 0.14726 Eigenvalues --- 0.15715 0.15790 0.16635 0.20050 0.21176 Eigenvalues --- 0.21431 0.24475 0.24913 0.25010 0.25481 Eigenvalues --- 0.28194 0.30870 0.30890 0.31037 0.31117 Eigenvalues --- 0.31368 0.32844 0.33324 0.33433 0.33458 Eigenvalues --- 0.33577 0.33586 0.33884 0.36457 0.39705 Eigenvalues --- 0.40669 0.41404 0.42970 0.47322 0.49077 Eigenvalues --- 0.52942 0.95777 0.95839 Eigenvectors required to have negative eigenvalues: R13 R4 D50 D49 A40 1 -0.53209 -0.51815 0.16288 -0.15622 -0.14142 D7 D45 D32 D1 D53 1 0.13623 -0.13593 -0.13289 -0.12908 -0.12811 RFO step: Lambda0=4.188595213D-07 Lambda=-6.18539582D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00541991 RMS(Int)= 0.00002316 Iteration 2 RMS(Cart)= 0.00003022 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81662 0.00006 0.00000 0.00048 0.00048 2.81709 R2 2.63255 0.00018 0.00000 -0.00008 -0.00007 2.63247 R3 2.08313 0.00000 0.00000 0.00004 0.00004 2.08316 R4 4.08608 -0.00012 0.00000 -0.00132 -0.00130 4.08477 R5 2.87812 -0.00008 0.00000 -0.00056 -0.00056 2.87757 R6 2.12830 0.00001 0.00000 0.00006 0.00006 2.12835 R7 2.12069 0.00005 0.00000 0.00037 0.00037 2.12106 R8 2.81643 0.00009 0.00000 0.00021 0.00021 2.81664 R9 2.12842 -0.00004 0.00000 -0.00012 -0.00012 2.12830 R10 2.12131 -0.00006 0.00000 -0.00008 -0.00008 2.12122 R11 2.63265 0.00011 0.00000 -0.00022 -0.00022 2.63244 R12 2.08326 -0.00001 0.00000 -0.00012 -0.00012 2.08314 R13 4.08534 -0.00008 0.00000 0.00164 0.00164 4.08699 R14 2.64070 -0.00024 0.00000 -0.00079 -0.00079 2.63991 R15 2.07988 0.00000 0.00000 -0.00008 -0.00008 2.07980 R16 2.07983 0.00000 0.00000 -0.00001 -0.00001 2.07982 R17 4.24703 -0.00018 0.00000 -0.01369 -0.01370 4.23333 R18 4.22845 -0.00014 0.00000 -0.00383 -0.00383 4.22463 R19 2.81425 -0.00001 0.00000 -0.00018 -0.00018 2.81407 R20 2.66255 0.00001 0.00000 0.00022 0.00022 2.66277 R21 2.30653 0.00001 0.00000 0.00007 0.00007 2.30661 R22 2.66173 0.00011 0.00000 0.00009 0.00009 2.66182 R23 2.06482 0.00010 0.00000 0.00011 0.00011 2.06493 R24 2.81416 0.00004 0.00000 0.00041 0.00041 2.81457 R25 2.06524 -0.00003 0.00000 -0.00004 -0.00004 2.06520 R26 2.66254 0.00002 0.00000 0.00007 0.00007 2.66261 R27 2.30652 0.00004 0.00000 0.00005 0.00005 2.30657 A1 2.09143 0.00003 0.00000 0.00150 0.00150 2.09292 A2 2.02922 0.00001 0.00000 -0.00033 -0.00032 2.02890 A3 2.09460 -0.00004 0.00000 -0.00064 -0.00064 2.09396 A4 1.98202 -0.00005 0.00000 -0.00008 -0.00009 1.98193 A5 1.87407 0.00004 0.00000 0.00085 0.00086 1.87493 A6 1.92317 0.00001 0.00000 -0.00001 -0.00002 1.92316 A7 1.90342 -0.00002 0.00000 0.00009 0.00009 1.90351 A8 1.91943 0.00002 0.00000 -0.00083 -0.00081 1.91862 A9 1.85689 0.00000 0.00000 0.00002 0.00002 1.85691 A10 1.98175 0.00002 0.00000 -0.00025 -0.00026 1.98150 A11 1.90385 -0.00005 0.00000 -0.00019 -0.00019 1.90366 A12 1.91907 0.00004 0.00000 0.00018 0.00019 1.91926 A13 1.87484 0.00003 0.00000 0.00022 0.00022 1.87506 A14 1.92403 -0.00009 0.00000 -0.00100 -0.00100 1.92304 A15 1.85540 0.00005 0.00000 0.00114 0.00114 1.85654 A16 2.09284 0.00000 0.00000 -0.00025 -0.00026 2.09258 A17 2.02871 0.00003 0.00000 0.00047 0.00047 2.02918 A18 2.09384 -0.00003 0.00000 0.00024 0.00024 2.09408 A19 2.06330 0.00000 0.00000 -0.00028 -0.00028 2.06303 A20 2.10743 -0.00004 0.00000 0.00013 0.00013 2.10756 A21 2.09982 0.00003 0.00000 0.00004 0.00004 2.09987 A22 2.06283 0.00001 0.00000 0.00016 0.00016 2.06299 A23 2.10783 -0.00004 0.00000 -0.00027 -0.00027 2.10757 A24 2.09995 0.00003 0.00000 0.00001 0.00001 2.09996 A25 1.73649 0.00004 0.00000 0.00492 0.00490 1.74139 A26 1.74136 0.00014 0.00000 -0.00103 -0.00105 1.74030 A27 1.90269 0.00002 0.00000 -0.00014 -0.00014 1.90255 A28 2.35216 -0.00002 0.00000 0.00004 0.00004 2.35220 A29 2.02831 0.00001 0.00000 0.00010 0.00010 2.02841 A30 1.86744 0.00000 0.00000 0.00032 0.00032 1.86776 A31 2.10391 -0.00007 0.00000 0.00090 0.00090 2.10481 A32 2.20098 0.00006 0.00000 -0.00006 -0.00007 2.20091 A33 1.86753 -0.00004 0.00000 -0.00025 -0.00025 1.86728 A34 2.20191 0.00002 0.00000 0.00018 0.00017 2.20208 A35 2.10278 0.00000 0.00000 -0.00038 -0.00037 2.10240 A36 1.90268 0.00002 0.00000 -0.00001 -0.00001 1.90267 A37 2.35209 -0.00001 0.00000 -0.00009 -0.00009 2.35201 A38 2.02837 0.00000 0.00000 0.00010 0.00010 2.02847 A39 1.88439 0.00000 0.00000 0.00007 0.00007 1.88446 A40 1.82443 -0.00016 0.00000 0.00446 0.00445 1.82887 A41 1.82446 -0.00004 0.00000 -0.00252 -0.00255 1.82191 D1 -0.56932 0.00003 0.00000 0.00790 0.00790 -0.56142 D2 1.53633 0.00001 0.00000 0.00856 0.00856 1.54489 D3 -2.73142 0.00004 0.00000 0.00905 0.00905 -2.72237 D4 2.95961 0.00003 0.00000 0.00661 0.00661 2.96622 D5 -1.21793 0.00000 0.00000 0.00727 0.00726 -1.21066 D6 0.79751 0.00003 0.00000 0.00776 0.00776 0.80526 D7 0.59051 0.00000 0.00000 -0.00161 -0.00161 0.58890 D8 -2.72028 -0.00002 0.00000 -0.00227 -0.00227 -2.72255 D9 -2.95298 0.00002 0.00000 -0.00017 -0.00018 -2.95316 D10 0.01941 0.00000 0.00000 -0.00083 -0.00083 0.01858 D11 0.00670 -0.00003 0.00000 -0.00969 -0.00969 -0.00299 D12 2.09683 -0.00001 0.00000 -0.00970 -0.00970 2.08713 D13 -2.15809 0.00004 0.00000 -0.00834 -0.00833 -2.16642 D14 -2.08233 -0.00003 0.00000 -0.01078 -0.01078 -2.09311 D15 0.00780 -0.00002 0.00000 -0.01080 -0.01080 -0.00300 D16 2.03607 0.00004 0.00000 -0.00943 -0.00943 2.02664 D17 2.17083 -0.00004 0.00000 -0.01040 -0.01040 2.16043 D18 -2.02222 -0.00002 0.00000 -0.01041 -0.01042 -2.03263 D19 0.00604 0.00003 0.00000 -0.00905 -0.00905 -0.00300 D20 0.59440 -0.00004 0.00000 -0.00859 -0.00860 0.58580 D21 -1.60353 0.00001 0.00000 -0.00789 -0.00789 -1.61142 D22 2.62063 0.00001 0.00000 -0.00758 -0.00759 2.61304 D23 0.55933 0.00001 0.00000 0.00666 0.00666 0.56598 D24 -2.96941 0.00002 0.00000 0.00797 0.00797 -2.96144 D25 -1.54723 0.00004 0.00000 0.00690 0.00690 -1.54033 D26 1.20722 0.00005 0.00000 0.00821 0.00821 1.21543 D27 2.72142 0.00000 0.00000 0.00594 0.00594 2.72736 D28 -0.80732 0.00002 0.00000 0.00725 0.00725 -0.80006 D29 1.61100 0.00000 0.00000 -0.00828 -0.00829 1.60272 D30 -0.58694 0.00001 0.00000 -0.00738 -0.00738 -0.59432 D31 -2.61368 -0.00001 0.00000 -0.00777 -0.00777 -2.62145 D32 -0.58944 0.00002 0.00000 -0.00036 -0.00036 -0.58979 D33 2.72171 0.00003 0.00000 0.00032 0.00032 2.72203 D34 2.95378 -0.00001 0.00000 -0.00176 -0.00176 2.95202 D35 -0.01826 0.00000 0.00000 -0.00108 -0.00108 -0.01934 D36 0.00150 -0.00001 0.00000 -0.00208 -0.00208 -0.00058 D37 -2.97168 0.00002 0.00000 -0.00140 -0.00140 -2.97308 D38 2.97431 -0.00002 0.00000 -0.00275 -0.00275 2.97156 D39 0.00112 0.00000 0.00000 -0.00207 -0.00207 -0.00094 D40 0.34486 0.00000 0.00000 0.01280 0.01280 0.35765 D41 -0.35470 -0.00001 0.00000 0.01086 0.01086 -0.34384 D42 0.00615 -0.00003 0.00000 0.00006 0.00006 0.00621 D43 2.68733 -0.00001 0.00000 0.00223 0.00223 2.68956 D44 -3.12649 0.00002 0.00000 -0.00029 -0.00029 -3.12678 D45 -0.44531 0.00004 0.00000 0.00188 0.00188 -0.44343 D46 -0.00995 0.00002 0.00000 -0.00030 -0.00030 -0.01025 D47 3.12456 -0.00002 0.00000 -0.00003 -0.00003 3.12453 D48 -0.00005 0.00002 0.00000 0.00019 0.00019 0.00014 D49 2.64751 -0.00001 0.00000 -0.00088 -0.00088 2.64663 D50 -2.64823 0.00005 0.00000 -0.00247 -0.00247 -2.65070 D51 -0.00067 0.00002 0.00000 -0.00354 -0.00354 -0.00421 D52 2.43839 0.00000 0.00000 -0.00875 -0.00875 2.42964 D53 -1.25701 -0.00001 0.00000 -0.00597 -0.00596 -1.26297 D54 -0.00607 -0.00001 0.00000 -0.00038 -0.00038 -0.00645 D55 3.12436 0.00002 0.00000 0.00034 0.00034 3.12470 D56 -2.68734 0.00001 0.00000 0.00043 0.00043 -2.68692 D57 0.44309 0.00004 0.00000 0.00115 0.00115 0.44424 D58 1.26350 0.00003 0.00000 -0.00873 -0.00873 1.25477 D59 -2.43218 -0.00001 0.00000 -0.00987 -0.00987 -2.44205 D60 0.00992 -0.00001 0.00000 0.00042 0.00042 0.01034 D61 -3.12284 -0.00003 0.00000 -0.00015 -0.00015 -3.12299 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.023074 0.001800 NO RMS Displacement 0.005417 0.001200 NO Predicted change in Energy=-2.897745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301510 1.361028 0.300988 2 6 0 -2.408176 0.768368 -0.502975 3 6 0 -2.414593 -0.754358 -0.500053 4 6 0 -1.310517 -1.352562 0.302918 5 6 0 -0.842685 -0.694991 1.438370 6 6 0 -0.838377 0.701982 1.437535 7 1 0 -3.386120 -1.117426 -0.061011 8 1 0 -3.377982 1.141144 -0.068222 9 1 0 -2.367112 1.148754 -1.558170 10 1 0 -1.148579 2.447435 0.193580 11 1 0 -1.163450 -2.439827 0.196147 12 1 0 -0.340815 -1.251559 2.244377 13 1 0 -0.333863 1.256504 2.243316 14 1 0 -2.379927 -1.139810 -1.553731 15 6 0 1.453682 -1.148994 -0.258983 16 6 0 0.261806 -0.704805 -1.033366 17 6 0 0.269653 0.703743 -1.030102 18 6 0 1.466877 1.130423 -0.253618 19 8 0 2.150554 -0.014308 0.201839 20 1 0 -0.168294 -1.344494 -1.807858 21 1 0 -0.149706 1.352865 -1.802836 22 8 0 1.957959 2.206867 0.046261 23 8 0 1.931448 -2.232427 0.037304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490742 0.000000 3 C 2.521007 1.522742 0.000000 4 C 2.713606 2.520449 1.490501 0.000000 5 C 2.394028 2.891540 2.496378 1.393025 0.000000 6 C 1.393044 2.496849 2.891303 2.394039 1.396980 7 H 3.258738 2.169775 1.126250 2.120344 2.982558 8 H 2.120472 1.126275 2.169682 3.260479 3.474038 9 H 2.153378 1.122415 2.178004 3.291902 3.834387 10 H 1.102363 2.211570 3.512178 3.805017 3.393805 11 H 3.804806 3.511499 2.211528 1.102349 2.165748 12 H 3.394894 3.987735 3.475580 2.172507 1.100585 13 H 2.172534 3.476085 3.987364 3.395029 2.171444 14 H 3.295020 2.178538 1.122503 2.153148 3.393177 15 C 3.768934 4.318536 3.895819 2.828067 2.891440 16 C 2.914125 3.095215 2.729467 2.162739 2.707301 17 C 2.161568 2.729983 3.100353 2.915865 3.047476 18 C 2.832797 3.899910 4.321914 3.766811 3.395444 19 O 3.717274 4.678821 4.677702 3.712163 3.309353 20 H 3.612653 3.344245 2.665422 2.400023 3.378558 21 H 2.398499 2.670573 3.356687 3.619532 3.896069 22 O 3.377050 4.629695 5.309098 4.839250 4.266422 23 O 4.840916 5.303678 4.621852 3.369725 3.467349 6 7 8 9 10 6 C 0.000000 7 H 3.470862 0.000000 8 H 2.984922 2.258596 0.000000 9 H 3.392770 2.900936 1.800517 0.000000 10 H 2.165699 4.216591 2.597147 2.498004 0.000000 11 H 3.393771 2.599064 4.218695 4.171851 4.887285 12 H 2.171378 3.821869 4.505277 4.932215 4.305903 13 H 1.100596 4.501304 3.824026 4.312425 2.506690 14 H 3.836177 1.800316 2.899241 2.288604 4.175840 15 C 3.399679 4.843951 5.350336 4.643920 4.462160 16 C 3.048738 3.797774 4.193696 3.259188 3.664860 17 C 2.704989 4.197674 3.797600 2.725696 2.559148 18 C 2.890979 5.351775 4.848417 4.049897 2.962283 19 O 3.312661 5.651612 5.654441 4.985945 4.116372 20 H 3.894823 3.668438 4.416653 3.333681 4.398345 21 H 3.376081 4.428393 3.670896 2.240181 2.486264 22 O 3.466960 6.294569 5.442530 4.732868 3.119320 23 O 4.271221 5.434097 6.291435 5.696976 5.604649 11 12 13 14 15 11 H 0.000000 12 H 2.506782 0.000000 13 H 4.306040 2.508072 0.000000 14 H 2.496384 4.312318 4.934193 0.000000 15 C 2.953434 3.081809 3.904259 4.046358 0.000000 16 C 2.559953 3.377231 3.864996 2.727410 1.489141 17 C 3.665993 3.862395 3.374173 3.270038 2.330061 18 C 4.457308 3.896353 3.081111 4.652113 2.279461 19 O 4.106799 3.451039 3.457588 4.987388 1.409078 20 H 2.491209 4.056970 4.817116 2.235575 2.251230 21 H 4.405465 4.816584 4.051487 3.354007 3.348676 22 O 5.599770 4.698594 3.314014 5.707668 3.407238 23 O 3.105904 3.316090 4.708583 4.723681 1.220604 16 17 18 19 20 16 C 0.000000 17 C 1.408574 0.000000 18 C 2.329863 1.489406 0.000000 19 O 2.360061 2.360311 1.408993 0.000000 20 H 1.092715 2.234273 3.348829 3.344448 0.000000 21 H 2.235046 1.092858 2.250089 3.343513 2.697428 22 O 3.538412 2.503661 1.220582 2.234930 4.535512 23 O 2.503531 3.538646 3.407230 2.234979 2.932910 21 22 23 21 H 0.000000 22 O 2.930995 0.000000 23 O 4.535596 4.439382 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304076 -1.358355 0.292849 2 6 0 2.402887 -0.759586 -0.517337 3 6 0 2.402979 0.763146 -0.511590 4 6 0 1.301789 1.355240 0.299826 5 6 0 0.844268 0.693615 1.437124 6 6 0 0.845775 -0.703360 1.433688 7 1 0 3.375885 1.129455 -0.078334 8 1 0 3.377110 -1.129111 -0.089742 9 1 0 2.356386 -1.138182 -1.572950 10 1 0 1.154961 -2.445191 0.184415 11 1 0 1.149486 2.442078 0.196082 12 1 0 0.345459 1.246585 2.247495 13 1 0 0.348950 -1.261478 2.241760 14 1 0 2.359696 1.150403 -1.564288 15 6 0 -1.465216 1.141166 -0.244069 16 6 0 -0.276680 0.703398 -1.027192 17 6 0 -0.278636 -0.705175 -1.026528 18 6 0 -1.468879 -1.138292 -0.242907 19 8 0 -2.154272 0.002724 0.219239 20 1 0 0.145587 1.346314 -1.803321 21 1 0 0.138271 -1.351104 -1.803253 22 8 0 -1.953464 -2.217334 0.058203 23 8 0 -1.945509 2.222041 0.057427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580576 0.8580735 0.6509114 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6251328229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000773 -0.000075 0.000398 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515019040650E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9989 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 -0.000065602 0.000160489 -0.000330360 2 6 -0.000053360 0.000169902 0.000080321 3 6 -0.000102715 -0.000138947 0.000013144 4 6 -0.000021402 -0.000212865 -0.000257566 5 6 0.000077449 -0.000123977 0.000091486 6 6 0.000021555 0.000102434 0.000121200 7 1 0.000028517 0.000008951 0.000017648 8 1 0.000053434 -0.000007107 -0.000007349 9 1 0.000208171 0.000070166 0.000062247 10 1 -0.000033171 0.000016110 0.000023025 11 1 -0.000019565 -0.000027190 0.000028731 12 1 -0.000002665 -0.000062800 0.000014482 13 1 0.000004387 0.000054819 0.000000839 14 1 0.000183457 0.000014022 0.000086846 15 6 -0.000041867 0.000062764 0.000059903 16 6 -0.000124521 0.000092405 0.000167272 17 6 0.000016524 0.000029801 0.000081036 18 6 -0.000029080 -0.000079768 0.000018896 19 8 0.000005943 -0.000006085 -0.000082588 20 1 0.000019976 -0.000128581 -0.000073756 21 1 -0.000091278 -0.000011857 -0.000062117 22 8 -0.000031188 -0.000062572 0.000000720 23 8 -0.000002999 0.000079884 -0.000054060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330360 RMS 0.000094486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325063 RMS 0.000060649 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 12 13 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05705 0.00112 0.00915 0.01102 0.01391 Eigenvalues --- 0.01461 0.01808 0.01923 0.02007 0.02141 Eigenvalues --- 0.02184 0.02534 0.02635 0.02670 0.03286 Eigenvalues --- 0.03682 0.03944 0.04886 0.05135 0.05492 Eigenvalues --- 0.05968 0.07186 0.07414 0.08241 0.08397 Eigenvalues --- 0.12558 0.12652 0.14440 0.14582 0.14710 Eigenvalues --- 0.15711 0.15780 0.16586 0.20052 0.21177 Eigenvalues --- 0.21419 0.24461 0.24909 0.25010 0.25444 Eigenvalues --- 0.28212 0.30864 0.30889 0.31046 0.31119 Eigenvalues --- 0.31369 0.32836 0.33323 0.33433 0.33455 Eigenvalues --- 0.33577 0.33584 0.33882 0.36529 0.39814 Eigenvalues --- 0.40572 0.41392 0.42971 0.47338 0.49073 Eigenvalues --- 0.52793 0.95776 0.95837 Eigenvectors required to have negative eigenvalues: R13 R4 D50 D45 D49 1 -0.53252 -0.52644 0.17536 -0.14720 -0.14441 A40 D53 D7 D32 D1 1 -0.14323 -0.13661 0.13508 -0.12888 -0.12815 RFO step: Lambda0=6.177907669D-08 Lambda=-4.10031006D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147384 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81709 -0.00013 0.00000 -0.00049 -0.00049 2.81661 R2 2.63247 0.00020 0.00000 0.00034 0.00034 2.63281 R3 2.08316 0.00001 0.00000 0.00006 0.00006 2.08323 R4 4.08477 -0.00008 0.00000 -0.00078 -0.00078 4.08399 R5 2.87757 0.00023 0.00000 0.00098 0.00098 2.87855 R6 2.12835 -0.00005 0.00000 -0.00012 -0.00012 2.12823 R7 2.12106 -0.00002 0.00000 -0.00010 -0.00010 2.12096 R8 2.81664 -0.00003 0.00000 -0.00007 -0.00007 2.81657 R9 2.12830 -0.00002 0.00000 -0.00006 -0.00006 2.12824 R10 2.12122 -0.00007 0.00000 -0.00014 -0.00014 2.12108 R11 2.63244 0.00016 0.00000 0.00020 0.00020 2.63264 R12 2.08314 0.00002 0.00000 0.00007 0.00007 2.08321 R13 4.08699 -0.00006 0.00000 0.00009 0.00009 4.08707 R14 2.63991 0.00033 0.00000 0.00119 0.00119 2.64110 R15 2.07980 0.00004 0.00000 0.00017 0.00017 2.07997 R16 2.07982 0.00003 0.00000 0.00012 0.00012 2.07994 R17 4.23333 -0.00011 0.00000 -0.00899 -0.00899 4.22434 R18 4.22463 -0.00006 0.00000 -0.00553 -0.00553 4.21909 R19 2.81407 -0.00007 0.00000 -0.00013 -0.00013 2.81394 R20 2.66277 -0.00010 0.00000 -0.00025 -0.00025 2.66252 R21 2.30661 -0.00009 0.00000 -0.00011 -0.00011 2.30650 R22 2.66182 -0.00002 0.00000 -0.00025 -0.00025 2.66157 R23 2.06493 0.00009 0.00000 0.00024 0.00024 2.06517 R24 2.81457 -0.00007 0.00000 -0.00018 -0.00018 2.81439 R25 2.06520 0.00003 0.00000 0.00018 0.00018 2.06538 R26 2.66261 -0.00009 0.00000 -0.00028 -0.00028 2.66233 R27 2.30657 -0.00007 0.00000 -0.00009 -0.00009 2.30647 A1 2.09292 -0.00007 0.00000 -0.00028 -0.00028 2.09264 A2 2.02890 0.00003 0.00000 -0.00007 -0.00007 2.02883 A3 2.09396 0.00004 0.00000 0.00004 0.00004 2.09400 A4 1.98193 0.00006 0.00000 0.00044 0.00044 1.98237 A5 1.87493 -0.00002 0.00000 -0.00031 -0.00031 1.87461 A6 1.92316 -0.00008 0.00000 -0.00070 -0.00070 1.92246 A7 1.90351 -0.00001 0.00000 -0.00002 -0.00002 1.90349 A8 1.91862 0.00002 0.00000 0.00032 0.00032 1.91894 A9 1.85691 0.00003 0.00000 0.00026 0.00026 1.85717 A10 1.98150 0.00009 0.00000 0.00043 0.00043 1.98193 A11 1.90366 -0.00002 0.00000 -0.00013 -0.00013 1.90353 A12 1.91926 0.00002 0.00000 0.00038 0.00038 1.91964 A13 1.87506 -0.00002 0.00000 0.00018 0.00018 1.87524 A14 1.92304 -0.00011 0.00000 -0.00155 -0.00155 1.92149 A15 1.85654 0.00004 0.00000 0.00072 0.00072 1.85725 A16 2.09258 -0.00010 0.00000 -0.00024 -0.00024 2.09234 A17 2.02918 0.00006 0.00000 0.00028 0.00028 2.02945 A18 2.09408 0.00003 0.00000 0.00018 0.00018 2.09427 A19 2.06303 0.00000 0.00000 0.00026 0.00026 2.06329 A20 2.10756 -0.00005 0.00000 -0.00038 -0.00038 2.10718 A21 2.09987 0.00006 0.00000 0.00029 0.00029 2.10015 A22 2.06299 0.00003 0.00000 0.00041 0.00041 2.06340 A23 2.10757 -0.00006 0.00000 -0.00047 -0.00047 2.10709 A24 2.09996 0.00004 0.00000 0.00015 0.00015 2.10010 A25 1.74139 0.00004 0.00000 0.00144 0.00144 1.74283 A26 1.74030 0.00002 0.00000 0.00167 0.00167 1.74198 A27 1.90255 0.00005 0.00000 0.00028 0.00028 1.90283 A28 2.35220 -0.00001 0.00000 -0.00013 -0.00013 2.35207 A29 2.02841 -0.00003 0.00000 -0.00017 -0.00017 2.02824 A30 1.86776 -0.00003 0.00000 -0.00023 -0.00023 1.86753 A31 2.10481 -0.00006 0.00000 -0.00089 -0.00089 2.10392 A32 2.20091 0.00007 0.00000 -0.00010 -0.00010 2.20081 A33 1.86728 -0.00003 0.00000 0.00006 0.00006 1.86733 A34 2.20208 0.00004 0.00000 0.00045 0.00045 2.20253 A35 2.10240 -0.00001 0.00000 -0.00018 -0.00018 2.10222 A36 1.90267 0.00005 0.00000 0.00014 0.00014 1.90281 A37 2.35201 -0.00002 0.00000 -0.00010 -0.00010 2.35191 A38 2.02847 -0.00003 0.00000 -0.00005 -0.00005 2.02842 A39 1.88446 -0.00004 0.00000 -0.00024 -0.00024 1.88422 A40 1.82887 -0.00007 0.00000 -0.00031 -0.00031 1.82856 A41 1.82191 -0.00004 0.00000 0.00099 0.00099 1.82290 D1 -0.56142 0.00001 0.00000 0.00131 0.00131 -0.56010 D2 1.54489 0.00002 0.00000 0.00134 0.00134 1.54623 D3 -2.72237 0.00001 0.00000 0.00111 0.00111 -2.72127 D4 2.96622 0.00002 0.00000 0.00217 0.00217 2.96839 D5 -1.21066 0.00003 0.00000 0.00220 0.00220 -1.20847 D6 0.80526 0.00001 0.00000 0.00196 0.00196 0.80722 D7 0.58890 -0.00001 0.00000 -0.00056 -0.00056 0.58835 D8 -2.72255 0.00001 0.00000 0.00005 0.00005 -2.72250 D9 -2.95316 -0.00002 0.00000 -0.00147 -0.00147 -2.95463 D10 0.01858 0.00000 0.00000 -0.00087 -0.00087 0.01771 D11 -0.00299 -0.00001 0.00000 -0.00060 -0.00060 -0.00358 D12 2.08713 0.00001 0.00000 -0.00018 -0.00018 2.08695 D13 -2.16642 0.00006 0.00000 0.00083 0.00083 -2.16559 D14 -2.09311 -0.00002 0.00000 -0.00047 -0.00047 -2.09358 D15 -0.00300 0.00000 0.00000 -0.00005 -0.00005 -0.00304 D16 2.02664 0.00005 0.00000 0.00096 0.00096 2.02759 D17 2.16043 -0.00005 0.00000 -0.00095 -0.00095 2.15949 D18 -2.03263 -0.00004 0.00000 -0.00053 -0.00053 -2.03316 D19 -0.00300 0.00001 0.00000 0.00048 0.00048 -0.00252 D20 0.58580 0.00005 0.00000 0.00006 0.00006 0.58585 D21 -1.61142 0.00002 0.00000 -0.00024 -0.00024 -1.61166 D22 2.61304 0.00001 0.00000 -0.00053 -0.00053 2.61251 D23 0.56598 -0.00001 0.00000 -0.00072 -0.00072 0.56526 D24 -2.96144 -0.00001 0.00000 -0.00007 -0.00007 -2.96151 D25 -1.54033 -0.00002 0.00000 -0.00096 -0.00096 -1.54128 D26 1.21543 -0.00002 0.00000 -0.00030 -0.00030 1.21513 D27 2.72736 0.00000 0.00000 -0.00110 -0.00110 2.72627 D28 -0.80006 0.00000 0.00000 -0.00044 -0.00044 -0.80050 D29 1.60272 -0.00001 0.00000 -0.00156 -0.00156 1.60115 D30 -0.59432 -0.00006 0.00000 -0.00128 -0.00129 -0.59560 D31 -2.62145 -0.00001 0.00000 -0.00111 -0.00111 -2.62255 D32 -0.58979 0.00004 0.00000 0.00161 0.00161 -0.58818 D33 2.72203 0.00000 0.00000 0.00049 0.00049 2.72253 D34 2.95202 0.00004 0.00000 0.00092 0.00092 2.95294 D35 -0.01934 0.00001 0.00000 -0.00020 -0.00020 -0.01954 D36 -0.00058 0.00000 0.00000 -0.00088 -0.00088 -0.00145 D37 -2.97308 -0.00001 0.00000 -0.00142 -0.00142 -2.97450 D38 2.97156 0.00002 0.00000 0.00017 0.00017 2.97173 D39 -0.00094 0.00001 0.00000 -0.00037 -0.00037 -0.00131 D40 0.35765 -0.00004 0.00000 0.00065 0.00065 0.35830 D41 -0.34384 -0.00007 0.00000 0.00069 0.00069 -0.34315 D42 0.00621 0.00000 0.00000 0.00056 0.00056 0.00677 D43 2.68956 -0.00002 0.00000 -0.00180 -0.00180 2.68776 D44 -3.12678 0.00004 0.00000 0.00224 0.00224 -3.12454 D45 -0.44343 0.00002 0.00000 -0.00012 -0.00011 -0.44355 D46 -0.01025 0.00002 0.00000 0.00022 0.00022 -0.01003 D47 3.12453 -0.00001 0.00000 -0.00111 -0.00111 3.12343 D48 0.00014 -0.00002 0.00000 -0.00106 -0.00106 -0.00092 D49 2.64663 -0.00003 0.00000 -0.00048 -0.00048 2.64616 D50 -2.65070 0.00004 0.00000 0.00173 0.00173 -2.64897 D51 -0.00421 0.00004 0.00000 0.00232 0.00232 -0.00189 D52 2.42964 0.00003 0.00000 0.00194 0.00194 2.43158 D53 -1.26297 -0.00002 0.00000 -0.00100 -0.00100 -1.26397 D54 -0.00645 0.00003 0.00000 0.00124 0.00124 -0.00521 D55 3.12470 0.00001 0.00000 -0.00006 -0.00006 3.12464 D56 -2.68692 0.00002 0.00000 0.00048 0.00048 -2.68643 D57 0.44424 0.00000 0.00000 -0.00082 -0.00082 0.44342 D58 1.25477 0.00003 0.00000 -0.00164 -0.00164 1.25313 D59 -2.44205 0.00002 0.00000 -0.00089 -0.00089 -2.44294 D60 0.01034 -0.00004 0.00000 -0.00089 -0.00089 0.00945 D61 -3.12299 -0.00002 0.00000 0.00014 0.00014 -3.12285 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.005964 0.001800 NO RMS Displacement 0.001474 0.001200 NO Predicted change in Energy=-2.019121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301398 1.361513 0.301399 2 6 0 -2.406974 0.768703 -0.503476 3 6 0 -2.414300 -0.754538 -0.499981 4 6 0 -1.311377 -1.353667 0.303817 5 6 0 -0.843319 -0.695673 1.439062 6 6 0 -0.839031 0.701930 1.438169 7 1 0 -3.386546 -1.116715 -0.061881 8 1 0 -3.377016 1.142173 -0.070016 9 1 0 -2.363956 1.148984 -1.558576 10 1 0 -1.149490 2.448203 0.195056 11 1 0 -1.165067 -2.441119 0.197533 12 1 0 -0.342141 -1.252512 2.245432 13 1 0 -0.335495 1.256666 2.244499 14 1 0 -2.377636 -1.140795 -1.553216 15 6 0 1.454072 -1.148498 -0.259780 16 6 0 0.260807 -0.704772 -1.032151 17 6 0 0.269000 0.703645 -1.029637 18 6 0 1.466880 1.130493 -0.254437 19 8 0 2.151671 -0.013895 0.199743 20 1 0 -0.168835 -1.344756 -1.806832 21 1 0 -0.151194 1.352917 -1.801925 22 8 0 1.958345 2.207018 0.044322 23 8 0 1.933272 -2.231755 0.034586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490485 0.000000 3 C 2.521594 1.523263 0.000000 4 C 2.715200 2.521212 1.490465 0.000000 5 C 2.395021 2.891862 2.496265 1.393132 0.000000 6 C 1.393226 2.496575 2.891228 2.394858 1.397610 7 H 3.259053 2.170108 1.126217 2.120426 2.982970 8 H 2.119965 1.126210 2.170070 3.261263 3.474855 9 H 2.152604 1.122363 2.178659 3.292368 3.834179 10 H 1.102397 2.211319 3.512887 3.806869 3.394885 11 H 3.806493 3.512364 2.211711 1.102386 2.165987 12 H 3.395963 3.988150 3.475502 2.172445 1.100673 13 H 2.172463 3.475701 3.987298 3.395943 2.172151 14 H 3.295365 2.179220 1.122427 2.151929 3.392049 15 C 3.769309 4.317722 3.895793 2.829743 2.892943 16 C 2.913481 3.093167 2.727981 2.162786 2.706672 17 C 2.161156 2.727987 3.099505 2.916886 3.047920 18 C 2.832964 3.898674 4.321712 3.768476 3.397033 19 O 3.718301 4.678484 4.678275 3.714636 3.312204 20 H 3.612648 3.342860 2.664269 2.400067 3.378175 21 H 2.397293 2.667550 3.355306 3.620190 3.896120 22 O 3.377408 4.628697 5.309153 4.841167 4.268516 23 O 4.842092 5.303772 4.622696 3.372132 3.470095 6 7 8 9 10 6 C 0.000000 7 H 3.470944 0.000000 8 H 2.984930 2.258923 0.000000 9 H 3.392010 2.901581 1.800596 0.000000 10 H 2.165914 4.216524 2.595737 2.497623 0.000000 11 H 3.394737 2.599290 4.219512 4.172540 4.889347 12 H 2.172192 3.822373 4.506250 4.932078 4.307104 13 H 1.100658 4.501248 3.823734 4.311569 2.506504 14 H 3.835535 1.800711 2.900101 2.289826 4.176805 15 C 3.400799 4.844765 5.350009 4.641403 4.463369 16 C 3.048103 3.796617 4.191738 3.256211 3.665545 17 C 2.705143 4.196817 3.795604 2.722234 2.560364 18 C 2.892370 5.351893 4.847420 4.046779 2.963747 19 O 3.315177 5.653008 5.654701 4.983458 4.118204 20 H 3.894627 3.667495 4.415175 3.331504 4.399519 21 H 3.375664 4.426549 3.667404 2.235425 2.486801 22 O 3.468920 6.294945 5.441787 4.729799 3.120821 23 O 4.273432 5.436275 6.292336 5.695061 5.606351 11 12 13 14 15 11 H 0.000000 12 H 2.506768 0.000000 13 H 4.307189 2.509188 0.000000 14 H 2.495253 4.311085 4.933640 0.000000 15 C 2.956331 3.084362 3.906249 4.044134 0.000000 16 C 2.561278 3.377295 3.865133 2.724519 1.489070 17 C 3.667701 3.863434 3.375087 3.268145 2.329701 18 C 4.459578 3.898796 3.083692 4.650363 2.279033 19 O 4.110009 3.455158 3.461409 4.985718 1.408946 20 H 2.492382 4.057017 4.817516 2.232649 2.250714 21 H 4.406867 4.817242 4.051762 3.352238 3.348457 22 O 5.602174 4.701645 3.317476 5.706199 3.406795 23 O 3.109677 3.320280 4.711699 4.721783 1.220545 16 17 18 19 20 16 C 0.000000 17 C 1.408443 0.000000 18 C 2.329731 1.489312 0.000000 19 O 2.360135 2.360230 1.408843 0.000000 20 H 1.092842 2.234206 3.348485 3.343992 0.000000 21 H 2.235258 1.092953 2.249968 3.343356 2.697735 22 O 3.538212 2.503478 1.220533 2.234722 4.535059 23 O 2.503347 3.538212 3.406723 2.234699 2.931969 21 22 23 21 H 0.000000 22 O 2.930574 0.000000 23 O 4.535156 4.438854 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304128 -1.358969 0.292771 2 6 0 2.401342 -0.760271 -0.519158 3 6 0 2.402583 0.762978 -0.512941 4 6 0 1.303233 1.356221 0.300066 5 6 0 0.846216 0.694313 1.437532 6 6 0 0.847529 -0.703292 1.434122 7 1 0 3.376578 1.128278 -0.081367 8 1 0 3.376050 -1.130611 -0.093551 9 1 0 2.352057 -1.138829 -1.574604 10 1 0 1.155799 -2.446069 0.185570 11 1 0 1.151781 2.443264 0.196847 12 1 0 0.348779 1.247683 2.248593 13 1 0 0.352192 -1.261496 2.243134 14 1 0 2.356591 1.150973 -1.565171 15 6 0 -1.465458 1.140934 -0.243482 16 6 0 -0.276161 0.703400 -1.025445 17 6 0 -0.278685 -0.705040 -1.025438 18 6 0 -1.469085 -1.138095 -0.242199 19 8 0 -2.155087 0.002710 0.219107 20 1 0 0.145177 1.346497 -1.802107 21 1 0 0.138393 -1.351230 -1.801989 22 8 0 -1.954007 -2.217124 0.058215 23 8 0 -1.946813 2.221724 0.056387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579347 0.8578275 0.6507393 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6007465642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 -0.000196 0.000029 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515030639168E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9989 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 0.000088444 -0.000149600 0.000084964 2 6 -0.000196429 -0.000196651 0.000017800 3 6 -0.000071368 0.000129143 0.000009327 4 6 0.000120905 0.000186598 -0.000011238 5 6 -0.000017406 0.000428903 -0.000006357 6 6 0.000000216 -0.000419128 -0.000010076 7 1 0.000030593 0.000024177 -0.000012012 8 1 -0.000011677 -0.000041422 -0.000023820 9 1 0.000121329 0.000004055 -0.000000247 10 1 0.000028838 -0.000027934 0.000003985 11 1 -0.000004889 0.000035512 0.000013803 12 1 -0.000013349 0.000043278 -0.000031283 13 1 0.000004455 -0.000032760 -0.000034507 14 1 0.000040713 0.000087670 -0.000000043 15 6 0.000004056 -0.000059989 0.000014862 16 6 -0.000041741 -0.000094378 -0.000068698 17 6 -0.000131512 0.000220935 0.000100838 18 6 0.000033964 0.000024876 -0.000085037 19 8 0.000027009 -0.000000657 0.000025726 20 1 -0.000005098 -0.000089907 -0.000012718 21 1 -0.000023185 -0.000065181 -0.000067730 22 8 -0.000001889 0.000080182 0.000064526 23 8 0.000018022 -0.000087723 0.000027935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428903 RMS 0.000102575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556125 RMS 0.000068979 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 7 8 12 13 15 16 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 --- -0.05269 -0.00383 0.00308 0.01089 0.01343 Eigenvalues --- 0.01465 0.01768 0.01860 0.02016 0.02142 Eigenvalues --- 0.02332 0.02540 0.02662 0.02725 0.03319 Eigenvalues --- 0.03912 0.04068 0.04796 0.05040 0.05498 Eigenvalues --- 0.05846 0.07186 0.07440 0.08123 0.08350 Eigenvalues --- 0.12412 0.12615 0.14393 0.14563 0.14707 Eigenvalues --- 0.15713 0.15808 0.16569 0.20060 0.21191 Eigenvalues --- 0.21632 0.24464 0.24918 0.25012 0.25473 Eigenvalues --- 0.28408 0.30857 0.30886 0.31070 0.31119 Eigenvalues --- 0.31370 0.32870 0.33336 0.33437 0.33457 Eigenvalues --- 0.33579 0.33601 0.33896 0.36813 0.40292 Eigenvalues --- 0.40919 0.41776 0.42974 0.47415 0.49096 Eigenvalues --- 0.52881 0.95776 0.95869 Eigenvectors required to have negative eigenvalues: R4 R13 D50 D49 D53 1 -0.55168 -0.53654 0.17932 -0.14037 -0.14006 D45 A40 D7 D43 D1 1 -0.13998 -0.13829 0.13039 -0.12575 -0.12004 RFO step: Lambda0=2.372908515D-07 Lambda=-3.82917452D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.03187963 RMS(Int)= 0.00435704 Iteration 2 RMS(Cart)= 0.00567604 RMS(Int)= 0.00030818 Iteration 3 RMS(Cart)= 0.00002397 RMS(Int)= 0.00030792 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81661 0.00007 0.00000 0.00227 0.00232 2.81893 R2 2.63281 -0.00010 0.00000 -0.00769 -0.00764 2.62518 R3 2.08323 -0.00002 0.00000 -0.00114 -0.00114 2.08209 R4 4.08399 -0.00002 0.00000 -0.01122 -0.01020 4.07379 R5 2.87855 -0.00030 0.00000 -0.01695 -0.01658 2.86197 R6 2.12823 -0.00001 0.00000 -0.00128 -0.00128 2.12695 R7 2.12096 0.00003 0.00000 0.00293 0.00304 2.12400 R8 2.81657 0.00000 0.00000 -0.00131 -0.00134 2.81523 R9 2.12824 -0.00004 0.00000 -0.00322 -0.00322 2.12502 R10 2.12108 0.00001 0.00000 0.00042 0.00041 2.12149 R11 2.63264 -0.00007 0.00000 -0.00869 -0.00876 2.62388 R12 2.08321 -0.00004 0.00000 -0.00280 -0.00280 2.08041 R13 4.08707 -0.00005 0.00000 0.00174 0.00094 4.08801 R14 2.64110 -0.00056 0.00000 -0.02480 -0.02481 2.61629 R15 2.07997 -0.00005 0.00000 -0.00250 -0.00250 2.07747 R16 2.07994 -0.00004 0.00000 -0.00212 -0.00212 2.07782 R17 4.22434 -0.00005 0.00000 -0.24661 -0.24692 3.97742 R18 4.21909 0.00000 0.00000 -0.14520 -0.14498 4.07411 R19 2.81394 0.00007 0.00000 0.00400 0.00397 2.81790 R20 2.66252 0.00008 0.00000 0.00417 0.00426 2.66678 R21 2.30650 0.00009 0.00000 0.00181 0.00181 2.30831 R22 2.66157 0.00016 0.00000 0.00219 0.00174 2.66331 R23 2.06517 0.00001 0.00000 0.00222 0.00229 2.06746 R24 2.81439 0.00004 0.00000 0.00428 0.00425 2.81864 R25 2.06538 -0.00002 0.00000 0.00066 0.00015 2.06553 R26 2.66233 0.00009 0.00000 0.00324 0.00332 2.66564 R27 2.30647 0.00009 0.00000 0.00155 0.00155 2.30802 A1 2.09264 0.00009 0.00000 0.01629 0.01605 2.10869 A2 2.02883 -0.00002 0.00000 -0.00618 -0.00600 2.02283 A3 2.09400 -0.00006 0.00000 -0.01061 -0.01058 2.08342 A4 1.98237 -0.00008 0.00000 -0.00222 -0.00288 1.97949 A5 1.87461 0.00005 0.00000 0.01009 0.01074 1.88535 A6 1.92246 0.00002 0.00000 -0.00784 -0.00844 1.91401 A7 1.90349 0.00000 0.00000 0.00080 0.00053 1.90401 A8 1.91894 0.00001 0.00000 -0.00833 -0.00725 1.91169 A9 1.85717 0.00000 0.00000 0.00884 0.00850 1.86567 A10 1.98193 -0.00008 0.00000 -0.00417 -0.00417 1.97776 A11 1.90353 -0.00001 0.00000 -0.00110 -0.00107 1.90246 A12 1.91964 0.00001 0.00000 -0.00177 -0.00190 1.91774 A13 1.87524 0.00005 0.00000 0.01115 0.01099 1.88623 A14 1.92149 0.00004 0.00000 -0.01662 -0.01668 1.90481 A15 1.85725 -0.00001 0.00000 0.01427 0.01442 1.87167 A16 2.09234 0.00009 0.00000 0.01139 0.01128 2.10362 A17 2.02945 -0.00004 0.00000 -0.00132 -0.00135 2.02810 A18 2.09427 -0.00005 0.00000 -0.00239 -0.00246 2.09181 A19 2.06329 0.00000 0.00000 -0.00069 -0.00082 2.06247 A20 2.10718 0.00002 0.00000 0.00289 0.00295 2.11013 A21 2.10015 -0.00002 0.00000 -0.00225 -0.00216 2.09799 A22 2.06340 -0.00002 0.00000 0.00054 0.00054 2.06394 A23 2.10709 0.00002 0.00000 0.00165 0.00166 2.10875 A24 2.10010 -0.00001 0.00000 -0.00168 -0.00166 2.09844 A25 1.74283 0.00007 0.00000 0.05378 0.05353 1.79636 A26 1.74198 0.00009 0.00000 0.03442 0.03421 1.77619 A27 1.90283 -0.00004 0.00000 -0.00289 -0.00300 1.89983 A28 2.35207 0.00001 0.00000 -0.00012 -0.00011 2.35197 A29 2.02824 0.00004 0.00000 0.00312 0.00314 2.03138 A30 1.86753 0.00002 0.00000 0.00145 0.00153 1.86906 A31 2.10392 -0.00001 0.00000 -0.00097 -0.00069 2.10323 A32 2.20081 0.00001 0.00000 -0.00319 -0.00350 2.19732 A33 1.86733 0.00000 0.00000 0.00079 0.00093 1.86826 A34 2.20253 -0.00004 0.00000 -0.00084 -0.00169 2.20084 A35 2.10222 0.00004 0.00000 0.00468 0.00527 2.10749 A36 1.90281 -0.00002 0.00000 -0.00236 -0.00252 1.90029 A37 2.35191 0.00000 0.00000 -0.00073 -0.00073 2.35118 A38 2.02842 0.00002 0.00000 0.00327 0.00327 2.03169 A39 1.88422 0.00005 0.00000 0.00296 0.00298 1.88720 A40 1.82856 -0.00009 0.00000 0.01417 0.01384 1.84240 A41 1.82290 -0.00004 0.00000 0.01634 0.01543 1.83833 D1 -0.56010 -0.00001 0.00000 0.04859 0.04872 -0.51138 D2 1.54623 -0.00002 0.00000 0.05521 0.05506 1.60128 D3 -2.72127 0.00002 0.00000 0.06722 0.06666 -2.65461 D4 2.96839 -0.00001 0.00000 0.05254 0.05276 3.02115 D5 -1.20847 -0.00003 0.00000 0.05916 0.05909 -1.14937 D6 0.80722 0.00001 0.00000 0.07118 0.07070 0.87793 D7 0.58835 0.00001 0.00000 -0.01879 -0.01899 0.56936 D8 -2.72250 -0.00001 0.00000 -0.01555 -0.01557 -2.73807 D9 -2.95463 0.00003 0.00000 -0.02161 -0.02187 -2.97650 D10 0.01771 0.00000 0.00000 -0.01837 -0.01846 -0.00074 D11 -0.00358 0.00001 0.00000 -0.04179 -0.04138 -0.04497 D12 2.08695 0.00001 0.00000 -0.03111 -0.03090 2.05605 D13 -2.16559 0.00000 0.00000 -0.01555 -0.01521 -2.18081 D14 -2.09358 -0.00001 0.00000 -0.05371 -0.05352 -2.14710 D15 -0.00304 -0.00001 0.00000 -0.04304 -0.04304 -0.04608 D16 2.02759 -0.00001 0.00000 -0.02748 -0.02735 2.00024 D17 2.15949 -0.00002 0.00000 -0.06012 -0.05995 2.09954 D18 -2.03316 -0.00001 0.00000 -0.04945 -0.04947 -2.08263 D19 -0.00252 -0.00002 0.00000 -0.03389 -0.03378 -0.03630 D20 0.58585 -0.00006 0.00000 -0.04509 -0.04604 0.53982 D21 -1.61166 0.00002 0.00000 -0.03068 -0.03140 -1.64306 D22 2.61251 0.00001 0.00000 -0.03226 -0.03299 2.57952 D23 0.56526 0.00000 0.00000 0.01207 0.01190 0.57716 D24 -2.96151 -0.00001 0.00000 0.03245 0.03240 -2.92911 D25 -1.54128 0.00002 0.00000 0.00832 0.00824 -1.53304 D26 1.21513 0.00001 0.00000 0.02871 0.02874 1.24387 D27 2.72627 -0.00001 0.00000 -0.00611 -0.00610 2.72017 D28 -0.80050 -0.00002 0.00000 0.01428 0.01440 -0.78610 D29 1.60115 0.00005 0.00000 -0.04302 -0.04320 1.55795 D30 -0.59560 0.00011 0.00000 -0.02455 -0.02495 -0.62055 D31 -2.62255 0.00004 0.00000 -0.03715 -0.03724 -2.65979 D32 -0.58818 -0.00003 0.00000 0.01805 0.01823 -0.56995 D33 2.72253 0.00000 0.00000 0.01855 0.01867 2.74119 D34 2.95294 -0.00003 0.00000 -0.00349 -0.00341 2.94952 D35 -0.01954 0.00000 0.00000 -0.00299 -0.00297 -0.02252 D36 -0.00145 0.00001 0.00000 -0.01480 -0.01472 -0.01617 D37 -2.97450 0.00003 0.00000 -0.01836 -0.01844 -2.99294 D38 2.97173 -0.00002 0.00000 -0.01479 -0.01464 2.95709 D39 -0.00131 0.00001 0.00000 -0.01835 -0.01837 -0.01968 D40 0.35830 -0.00004 0.00000 0.06783 0.06828 0.42658 D41 -0.34315 0.00001 0.00000 0.03905 0.03912 -0.30403 D42 0.00677 -0.00001 0.00000 -0.00142 -0.00151 0.00527 D43 2.68776 0.00002 0.00000 -0.00746 -0.00751 2.68026 D44 -3.12454 -0.00003 0.00000 -0.01637 -0.01640 -3.14094 D45 -0.44355 0.00001 0.00000 -0.02241 -0.02240 -0.46595 D46 -0.01003 0.00000 0.00000 -0.00309 -0.00310 -0.01313 D47 3.12343 0.00001 0.00000 0.00872 0.00869 3.13212 D48 -0.00092 0.00002 0.00000 0.00507 0.00520 0.00428 D49 2.64616 0.00002 0.00000 0.01606 0.01626 2.66242 D50 -2.64897 -0.00001 0.00000 0.01067 0.01055 -2.63842 D51 -0.00189 -0.00001 0.00000 0.02166 0.02161 0.01972 D52 2.43158 -0.00002 0.00000 -0.01420 -0.01375 2.41783 D53 -1.26397 0.00002 0.00000 -0.02002 -0.01935 -1.28332 D54 -0.00521 -0.00002 0.00000 -0.00715 -0.00728 -0.01249 D55 3.12464 0.00002 0.00000 0.01383 0.01367 3.13832 D56 -2.68643 0.00000 0.00000 -0.01559 -0.01535 -2.70178 D57 0.44342 0.00005 0.00000 0.00539 0.00561 0.44903 D58 1.25313 0.00004 0.00000 -0.06631 -0.06607 1.18706 D59 -2.44294 0.00002 0.00000 -0.05524 -0.05509 -2.49802 D60 0.00945 0.00001 0.00000 0.00626 0.00635 0.01580 D61 -3.12285 -0.00002 0.00000 -0.01033 -0.01026 -3.13311 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.178227 0.001800 NO RMS Displacement 0.033790 0.001200 NO Predicted change in Energy=-3.338287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307887 1.352817 0.321973 2 6 0 -2.383584 0.757258 -0.522652 3 6 0 -2.404975 -0.756749 -0.490855 4 6 0 -1.309162 -1.344870 0.329315 5 6 0 -0.842397 -0.686284 1.459060 6 6 0 -0.851219 0.698167 1.458953 7 1 0 -3.385545 -1.100132 -0.060625 8 1 0 -3.372596 1.147254 -0.153080 9 1 0 -2.269642 1.109260 -1.583981 10 1 0 -1.178444 2.443743 0.237855 11 1 0 -1.149627 -2.428837 0.221812 12 1 0 -0.331578 -1.236071 2.262411 13 1 0 -0.363405 1.254969 2.271966 14 1 0 -2.340281 -1.161458 -1.536012 15 6 0 1.443084 -1.155418 -0.290615 16 6 0 0.237074 -0.694207 -1.036547 17 6 0 0.253808 0.714961 -1.020242 18 6 0 1.474028 1.129014 -0.268994 19 8 0 2.156826 -0.026499 0.165014 20 1 0 -0.208399 -1.321481 -1.814389 21 1 0 -0.189932 1.373005 -1.771769 22 8 0 1.971583 2.201383 0.037863 23 8 0 1.912540 -2.246275 -0.004751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491713 0.000000 3 C 2.512879 1.514492 0.000000 4 C 2.697697 2.509815 1.489756 0.000000 5 C 2.380668 2.895903 2.499757 1.388498 0.000000 6 C 1.389185 2.505672 2.886640 2.379032 1.384480 7 H 3.237284 2.160392 1.124513 2.126810 2.991374 8 H 2.128605 1.125533 2.162316 3.271261 3.516072 9 H 2.148710 1.123970 2.166847 3.256682 3.810657 10 H 1.101794 2.207932 3.504075 3.791970 3.376587 11 H 3.786289 3.496867 2.208997 1.100906 2.159089 12 H 3.379471 3.992576 3.479828 2.168955 1.099352 13 H 2.168892 3.484068 3.980979 3.380460 2.158405 14 H 3.292344 2.170310 1.122643 2.139227 3.382293 15 C 3.772844 4.284339 3.873834 2.827554 2.916312 16 C 2.902205 3.039521 2.698539 2.163282 2.719077 17 C 2.155758 2.684255 3.084689 2.916690 3.051572 18 C 2.852785 3.883776 4.318795 3.771501 3.412815 19 O 3.732477 4.658593 4.666204 3.711895 3.332448 20 H 3.595106 3.274320 2.625949 2.409916 3.394245 21 H 2.373602 2.598374 3.329115 3.613042 3.886469 22 O 3.399368 4.622461 5.308892 4.839848 4.275149 23 O 4.840595 5.267458 4.593029 3.362066 3.487978 6 7 8 9 10 6 C 0.000000 7 H 3.459163 0.000000 8 H 3.026165 2.249324 0.000000 9 H 3.382361 2.906418 1.807050 0.000000 10 H 2.155270 4.185622 2.578375 2.508116 0.000000 11 H 3.376051 2.616210 4.227358 4.127160 4.872691 12 H 2.157974 3.839491 4.556603 4.904223 4.284512 13 H 1.099537 4.485623 3.866223 4.303870 2.493006 14 H 3.826921 1.809173 2.882417 2.272323 4.182576 15 C 3.429372 4.834420 5.339662 4.537169 4.483932 16 C 3.057876 3.773668 4.147435 3.136208 3.670766 17 C 2.714364 4.178555 3.753619 2.615545 2.573488 18 C 2.928857 5.350511 4.848045 3.967953 3.003501 19 O 3.353767 5.649910 5.661572 4.893113 4.151076 20 H 3.899610 3.635787 4.343587 3.195358 4.396544 21 H 3.366046 4.388208 3.577775 2.104762 2.482383 22 O 3.499623 6.293530 5.450495 4.670235 3.165660 23 O 4.295408 5.420929 6.282571 5.589653 5.622215 11 12 13 14 15 11 H 0.000000 12 H 2.501188 0.000000 13 H 4.288555 2.491262 0.000000 14 H 2.472620 4.297496 4.924211 0.000000 15 C 2.933655 3.110284 3.954768 3.983077 0.000000 16 C 2.552518 3.391180 3.886660 2.666561 1.491171 17 C 3.660026 3.863290 3.392816 3.242879 2.333463 18 C 4.447781 3.906642 3.138233 4.626072 2.284744 19 O 4.087430 3.471929 3.526042 4.940202 1.411199 20 H 2.501652 4.079554 4.833262 2.155927 2.253189 21 H 4.398793 4.806449 4.049175 3.332129 3.354621 22 O 5.587014 4.697792 3.367356 5.690162 3.413989 23 O 3.075959 3.346131 4.756267 4.648448 1.221505 16 17 18 19 20 16 C 0.000000 17 C 1.409361 0.000000 18 C 2.333093 1.491560 0.000000 19 O 2.361150 2.361371 1.410598 0.000000 20 H 1.094055 2.234144 3.350183 3.345041 0.000000 21 H 2.235229 1.093032 2.255355 3.349181 2.694886 22 O 3.542219 2.505950 1.221350 2.239183 4.538030 23 O 2.506133 3.542814 3.413896 2.239620 2.937416 21 22 23 21 H 0.000000 22 O 2.938217 0.000000 23 O 4.543338 4.448253 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309237 -1.357370 0.295597 2 6 0 2.368808 -0.753297 -0.563246 3 6 0 2.388318 0.760448 -0.519874 4 6 0 1.306291 1.340174 0.324228 5 6 0 0.860719 0.671900 1.456837 6 6 0 0.871770 -0.712490 1.445635 7 1 0 3.375817 1.102153 -0.104407 8 1 0 3.364853 -1.144455 -0.214370 9 1 0 2.236610 -1.097133 -1.625135 10 1 0 1.180081 -2.447824 0.205172 11 1 0 1.143125 2.424672 0.228138 12 1 0 0.363355 1.214451 2.273441 13 1 0 0.399365 -1.276527 2.262750 14 1 0 2.304426 1.173257 -1.560489 15 6 0 -1.456218 1.150784 -0.248258 16 6 0 -0.262898 0.697572 -1.019088 17 6 0 -0.277067 -0.711707 -1.013622 18 6 0 -1.483089 -1.133798 -0.244141 19 8 0 -2.159937 0.017065 0.211028 20 1 0 0.167683 1.331728 -1.799730 21 1 0 0.154322 -1.363037 -1.778078 22 8 0 -1.973387 -2.209420 0.063013 23 8 0 -1.922283 2.238532 0.054498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2534078 0.8585336 0.6529234 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7658886184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001729 -0.002315 0.002336 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.506063716434E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9989 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 -0.002379854 0.005422599 -0.003868511 2 6 -0.000494538 0.004890061 0.000313460 3 6 0.000345983 -0.004498642 0.000285432 4 6 -0.000022120 -0.005362029 -0.005027701 5 6 0.001359101 -0.011315075 0.003597080 6 6 0.000849750 0.011374493 0.003341174 7 1 -0.000313888 -0.001358198 0.000007965 8 1 0.000261991 0.000806162 -0.000013330 9 1 -0.001883303 0.001003516 0.000543971 10 1 0.000531051 0.000817663 -0.001006680 11 1 -0.000361855 -0.001531224 0.000118092 12 1 0.000227958 -0.001471014 0.001027347 13 1 0.000501364 0.001353603 0.000729000 14 1 -0.002297991 -0.000490418 -0.000412700 15 6 -0.000687240 0.001417257 0.000703454 16 6 0.002819653 -0.000112461 0.000567875 17 6 0.002251993 -0.000270358 0.001079474 18 6 -0.001601673 -0.001175574 0.001539513 19 8 -0.000664802 -0.000137745 -0.001363435 20 1 0.000544392 0.000133429 0.000790923 21 1 0.001995110 0.000262760 -0.000994262 22 8 -0.000413231 -0.002710027 -0.001080375 23 8 -0.000567851 0.002951223 -0.000877765 ------------------------------------------------------------------- Cartesian Forces: Max 0.011374493 RMS 0.002710831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016515098 RMS 0.002040322 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 7 8 9 11 12 15 16 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 --- -0.05747 -0.00060 0.00189 0.01108 0.01215 Eigenvalues --- 0.01505 0.01628 0.01795 0.01992 0.02130 Eigenvalues --- 0.02334 0.02472 0.02587 0.02671 0.03275 Eigenvalues --- 0.03957 0.04148 0.04444 0.04935 0.05509 Eigenvalues --- 0.05734 0.07163 0.07460 0.07884 0.08243 Eigenvalues --- 0.12246 0.12593 0.14403 0.14582 0.14804 Eigenvalues --- 0.15723 0.15823 0.16517 0.20135 0.21125 Eigenvalues --- 0.21657 0.24462 0.24865 0.25017 0.25283 Eigenvalues --- 0.28547 0.30850 0.30881 0.31077 0.31124 Eigenvalues --- 0.31381 0.32853 0.33200 0.33424 0.33446 Eigenvalues --- 0.33576 0.33620 0.33896 0.36763 0.40113 Eigenvalues --- 0.41060 0.42966 0.43458 0.47425 0.49097 Eigenvalues --- 0.53495 0.95775 0.95926 Eigenvectors required to have negative eigenvalues: R4 R13 D50 D45 A40 1 0.54990 0.54634 -0.18756 0.15642 0.14952 D43 D49 D53 D7 D1 1 0.14749 0.13574 0.13552 -0.12108 0.11676 RFO step: Lambda0=3.229558464D-09 Lambda=-1.75309198D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.06681309 RMS(Int)= 0.00469272 Iteration 2 RMS(Cart)= 0.00639920 RMS(Int)= 0.00054418 Iteration 3 RMS(Cart)= 0.00003225 RMS(Int)= 0.00054392 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00054392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81893 0.00047 0.00000 0.00320 0.00329 2.82222 R2 2.62518 0.00576 0.00000 0.01377 0.01351 2.63869 R3 2.08209 0.00095 0.00000 0.00349 0.00349 2.08558 R4 4.07379 -0.00017 0.00000 0.04348 0.04302 4.11682 R5 2.86197 0.00891 0.00000 0.03592 0.03587 2.89784 R6 2.12695 0.00004 0.00000 -0.00050 -0.00050 2.12645 R7 2.12400 -0.00006 0.00000 0.00410 0.00362 2.12762 R8 2.81523 0.00166 0.00000 0.00710 0.00723 2.82246 R9 2.12502 0.00069 0.00000 -0.00079 -0.00079 2.12423 R10 2.12149 -0.00010 0.00000 0.00313 0.00311 2.12460 R11 2.62388 0.00586 0.00000 0.01296 0.01301 2.63689 R12 2.08041 0.00144 0.00000 0.00507 0.00507 2.08548 R13 4.08801 -0.00005 0.00000 -0.01898 -0.01794 4.07007 R14 2.61629 0.01652 0.00000 0.05442 0.05420 2.67049 R15 2.07747 0.00159 0.00000 0.00712 0.00712 2.08459 R16 2.07782 0.00145 0.00000 0.00636 0.00636 2.08419 R17 3.97742 0.00214 0.00000 -0.23822 -0.23863 3.73879 R18 4.07411 0.00153 0.00000 -0.05027 -0.05036 4.02375 R19 2.81790 -0.00223 0.00000 -0.00332 -0.00335 2.81455 R20 2.66678 -0.00272 0.00000 -0.00916 -0.00928 2.65750 R21 2.30831 -0.00306 0.00000 -0.00412 -0.00412 2.30419 R22 2.66331 -0.00092 0.00000 -0.00390 -0.00353 2.65978 R23 2.06746 0.00047 0.00000 0.00375 0.00371 2.07117 R24 2.81864 -0.00230 0.00000 -0.01203 -0.01194 2.80670 R25 2.06553 0.00095 0.00000 0.00168 0.00197 2.06750 R26 2.66564 -0.00258 0.00000 -0.00699 -0.00702 2.65862 R27 2.30802 -0.00282 0.00000 -0.00377 -0.00377 2.30425 A1 2.10869 -0.00171 0.00000 0.00133 0.00140 2.11009 A2 2.02283 0.00047 0.00000 0.00638 0.00590 2.02874 A3 2.08342 0.00127 0.00000 0.00565 0.00545 2.08887 A4 1.97949 0.00200 0.00000 0.00840 0.00820 1.98770 A5 1.88535 -0.00099 0.00000 0.01441 0.01354 1.89889 A6 1.91401 -0.00117 0.00000 -0.03818 -0.03789 1.87612 A7 1.90401 0.00043 0.00000 0.02959 0.02960 1.93361 A8 1.91169 -0.00061 0.00000 -0.01742 -0.01889 1.89281 A9 1.86567 0.00026 0.00000 0.00401 0.00463 1.87030 A10 1.97776 0.00207 0.00000 0.01099 0.01029 1.98804 A11 1.90246 0.00042 0.00000 0.02942 0.02915 1.93161 A12 1.91774 -0.00056 0.00000 -0.03138 -0.03178 1.88595 A13 1.88623 -0.00098 0.00000 0.01194 0.01157 1.89780 A14 1.90481 -0.00112 0.00000 -0.03369 -0.03434 1.87047 A15 1.87167 0.00008 0.00000 0.01406 0.01484 1.88651 A16 2.10362 -0.00205 0.00000 0.00243 0.00233 2.10595 A17 2.02810 0.00077 0.00000 0.00269 0.00267 2.03077 A18 2.09181 0.00112 0.00000 0.00018 0.00012 2.09193 A19 2.06247 -0.00054 0.00000 0.00428 0.00407 2.06654 A20 2.11013 -0.00052 0.00000 -0.01413 -0.01403 2.09610 A21 2.09799 0.00110 0.00000 0.00907 0.00915 2.10714 A22 2.06394 -0.00020 0.00000 0.00512 0.00458 2.06852 A23 2.10875 -0.00061 0.00000 -0.01111 -0.01086 2.09789 A24 2.09844 0.00084 0.00000 0.00739 0.00759 2.10604 A25 1.79636 -0.00080 0.00000 0.06692 0.06650 1.86286 A26 1.77619 -0.00212 0.00000 0.05951 0.05722 1.83340 A27 1.89983 0.00113 0.00000 0.00651 0.00625 1.90608 A28 2.35197 -0.00001 0.00000 -0.00195 -0.00181 2.35015 A29 2.03138 -0.00112 0.00000 -0.00457 -0.00444 2.02694 A30 1.86906 -0.00074 0.00000 -0.00694 -0.00773 1.86133 A31 2.10323 0.00054 0.00000 -0.01945 -0.01934 2.08388 A32 2.19732 0.00012 0.00000 0.00569 0.00545 2.20276 A33 1.86826 -0.00052 0.00000 0.00214 0.00223 1.87049 A34 2.20084 0.00031 0.00000 -0.00382 -0.00312 2.19772 A35 2.10749 0.00021 0.00000 0.00202 0.00128 2.10877 A36 1.90029 0.00099 0.00000 0.00410 0.00371 1.90400 A37 2.35118 0.00007 0.00000 0.00050 0.00024 2.35142 A38 2.03169 -0.00106 0.00000 -0.00426 -0.00451 2.02718 A39 1.88720 -0.00086 0.00000 -0.00515 -0.00558 1.88162 A40 1.84240 0.00143 0.00000 -0.05487 -0.05646 1.78594 A41 1.83833 0.00004 0.00000 0.05190 0.05190 1.89024 D1 -0.51138 -0.00048 0.00000 0.01176 0.01174 -0.49964 D2 1.60128 0.00065 0.00000 0.06464 0.06519 1.66648 D3 -2.65461 -0.00023 0.00000 0.05691 0.05770 -2.59691 D4 3.02115 -0.00088 0.00000 -0.02609 -0.02633 2.99482 D5 -1.14937 0.00025 0.00000 0.02679 0.02712 -1.12225 D6 0.87793 -0.00063 0.00000 0.01906 0.01963 0.89755 D7 0.56936 -0.00028 0.00000 -0.04105 -0.04067 0.52869 D8 -2.73807 0.00004 0.00000 -0.03074 -0.03072 -2.76879 D9 -2.97650 -0.00008 0.00000 -0.00180 -0.00125 -2.97775 D10 -0.00074 0.00025 0.00000 0.00851 0.00870 0.00796 D11 -0.04497 -0.00005 0.00000 0.02853 0.02857 -0.01640 D12 2.05605 0.00036 0.00000 0.07150 0.07210 2.12815 D13 -2.18081 0.00037 0.00000 0.08767 0.08821 -2.09260 D14 -2.14710 -0.00040 0.00000 -0.01618 -0.01659 -2.16369 D15 -0.04608 0.00000 0.00000 0.02679 0.02694 -0.01914 D16 2.00024 0.00002 0.00000 0.04296 0.04306 2.04330 D17 2.09954 -0.00061 0.00000 -0.02804 -0.02808 2.07145 D18 -2.08263 -0.00021 0.00000 0.01492 0.01545 -2.06718 D19 -0.03630 -0.00019 0.00000 0.03109 0.03156 -0.00474 D20 0.53982 0.00149 0.00000 0.04129 0.04282 0.58263 D21 -1.64306 0.00018 0.00000 0.06875 0.06927 -1.57379 D22 2.57952 -0.00015 0.00000 0.04065 0.04171 2.62124 D23 0.57716 0.00037 0.00000 -0.04881 -0.04842 0.52874 D24 -2.92911 0.00016 0.00000 -0.03321 -0.03299 -2.96210 D25 -1.53304 -0.00079 0.00000 -0.10130 -0.10113 -1.63418 D26 1.24387 -0.00100 0.00000 -0.08570 -0.08571 1.15817 D27 2.72017 0.00025 0.00000 -0.10648 -0.10644 2.61373 D28 -0.78610 0.00004 0.00000 -0.09088 -0.09101 -0.87712 D29 1.55795 -0.00017 0.00000 0.06213 0.06322 1.62117 D30 -0.62055 -0.00163 0.00000 0.09241 0.09232 -0.52823 D31 -2.65979 0.00006 0.00000 0.08827 0.08885 -2.57094 D32 -0.56995 0.00019 0.00000 0.02504 0.02485 -0.54510 D33 2.74119 -0.00018 0.00000 0.02936 0.02922 2.77041 D34 2.94952 0.00051 0.00000 0.00834 0.00834 2.95787 D35 -0.02252 0.00015 0.00000 0.01266 0.01271 -0.00981 D36 -0.01617 0.00024 0.00000 0.02132 0.02124 0.00507 D37 -2.99294 0.00005 0.00000 0.01289 0.01306 -2.97988 D38 2.95709 0.00044 0.00000 0.01469 0.01451 2.97160 D39 -0.01968 0.00026 0.00000 0.00627 0.00633 -0.01335 D40 0.42658 -0.00019 0.00000 -0.07407 -0.07548 0.35111 D41 -0.30403 -0.00130 0.00000 -0.14305 -0.14209 -0.44613 D42 0.00527 -0.00002 0.00000 -0.05366 -0.05355 -0.04829 D43 2.68026 -0.00018 0.00000 -0.09060 -0.08990 2.59035 D44 -3.14094 0.00043 0.00000 -0.05413 -0.05431 3.08794 D45 -0.46595 0.00028 0.00000 -0.09107 -0.09066 -0.55661 D46 -0.01313 0.00030 0.00000 0.05660 0.05666 0.04353 D47 3.13212 -0.00006 0.00000 0.05697 0.05726 -3.09381 D48 0.00428 -0.00024 0.00000 0.02903 0.02867 0.03294 D49 2.66242 -0.00023 0.00000 0.03064 0.03015 2.69257 D50 -2.63842 -0.00021 0.00000 0.07747 0.07717 -2.56125 D51 0.01972 -0.00019 0.00000 0.07908 0.07865 0.09837 D52 2.41783 0.00007 0.00000 0.11905 0.11815 2.53598 D53 -1.28332 -0.00032 0.00000 0.06920 0.06833 -1.21499 D54 -0.01249 0.00043 0.00000 0.00467 0.00493 -0.00756 D55 3.13832 -0.00045 0.00000 -0.04422 -0.04409 3.09423 D56 -2.70178 0.00036 0.00000 0.00512 0.00503 -2.69676 D57 0.44903 -0.00051 0.00000 -0.04377 -0.04399 0.40504 D58 1.18706 0.00033 0.00000 0.04396 0.04233 1.22940 D59 -2.49802 0.00018 0.00000 0.04548 0.04399 -2.45403 D60 0.01580 -0.00045 0.00000 -0.03852 -0.03862 -0.02283 D61 -3.13311 0.00025 0.00000 0.00029 0.00018 -3.13293 Item Value Threshold Converged? Maximum Force 0.016515 0.000450 NO RMS Force 0.002040 0.000300 NO Maximum Displacement 0.310561 0.001800 NO RMS Displacement 0.067167 0.001200 NO Predicted change in Energy=-9.641526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310409 1.365753 0.365461 2 6 0 -2.390452 0.790535 -0.490718 3 6 0 -2.418912 -0.742577 -0.507947 4 6 0 -1.347612 -1.377141 0.316936 5 6 0 -0.855497 -0.739830 1.456563 6 6 0 -0.833487 0.672965 1.480062 7 1 0 -3.416958 -1.124904 -0.159633 8 1 0 -3.380570 1.204572 -0.152389 9 1 0 -2.219497 1.155575 -1.541975 10 1 0 -1.161246 2.457010 0.295238 11 1 0 -1.217780 -2.466519 0.197344 12 1 0 -0.345897 -1.324649 2.240888 13 1 0 -0.316755 1.214117 2.290334 14 1 0 -2.265912 -1.082068 -1.568778 15 6 0 1.459394 -1.117684 -0.235967 16 6 0 0.236002 -0.718553 -0.985839 17 6 0 0.226410 0.688440 -1.022130 18 6 0 1.460677 1.153117 -0.339042 19 8 0 2.189019 0.034806 0.106171 20 1 0 -0.166973 -1.388790 -1.753725 21 1 0 -0.261383 1.307620 -1.780861 22 8 0 1.965461 2.242538 -0.126479 23 8 0 1.932649 -2.180780 0.128196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493456 0.000000 3 C 2.537060 1.533473 0.000000 4 C 2.743575 2.537448 1.493582 0.000000 5 C 2.414731 2.913762 2.510691 1.395382 0.000000 6 C 1.396333 2.514346 2.910242 2.412493 1.413162 7 H 3.304034 2.198236 1.124096 2.138442 3.053105 8 H 2.140027 1.125267 2.200590 3.319402 3.570072 9 H 2.123424 1.125886 2.170705 3.260427 3.800564 10 H 1.103641 2.214907 3.530465 3.838739 3.414958 11 H 3.837076 3.529447 2.216332 1.103587 2.167565 12 H 3.418446 4.014459 3.491746 2.169741 1.103119 13 H 2.171515 3.494838 4.009749 3.416370 2.191649 14 H 3.262835 2.164340 1.124290 2.118080 3.355456 15 C 3.768419 4.304360 3.905885 2.872682 2.892431 16 C 2.926043 3.069324 2.697689 2.153786 2.675285 17 C 2.178525 2.672225 3.051217 2.921860 3.058496 18 C 2.867133 3.871132 4.321272 3.836534 3.488855 19 O 3.752951 4.679632 4.713225 3.813892 3.419459 20 H 3.658674 3.359837 2.653448 2.383628 3.346814 21 H 2.389672 2.542593 3.237059 3.576114 3.876331 22 O 3.426672 4.605970 5.317815 4.926981 4.399812 23 O 4.811612 5.282137 4.627007 3.382539 3.408029 6 7 8 9 10 6 C 0.000000 7 H 3.548979 0.000000 8 H 3.071666 2.329771 0.000000 9 H 3.359560 2.923246 1.811475 0.000000 10 H 2.166575 4.257376 2.587347 2.487766 0.000000 11 H 3.413123 2.600720 4.275147 4.141042 4.924827 12 H 2.192502 3.903052 4.618871 4.896115 4.330276 13 H 1.102904 4.591798 3.918411 4.279071 2.497670 14 H 3.798343 1.820009 2.911588 2.238285 4.149689 15 C 3.377645 4.876955 5.368902 4.517478 4.464121 16 C 3.026681 3.767208 4.180029 3.138649 3.698332 17 C 2.717460 4.160078 3.746084 2.543800 2.605550 18 C 2.966964 5.386361 4.845117 3.871787 2.996152 19 O 3.380883 5.730842 5.696975 4.838132 4.138490 20 H 3.892615 3.629486 4.429110 3.275895 4.469565 21 H 3.371011 4.301535 3.520208 1.978483 2.537920 22 O 3.588683 6.349110 5.445924 4.549615 3.162300 23 O 4.197966 5.460404 6.306317 5.582209 5.577561 11 12 13 14 15 11 H 0.000000 12 H 2.498023 0.000000 13 H 4.328918 2.539415 0.000000 14 H 2.476787 4.273038 4.895347 0.000000 15 C 3.028924 3.071925 3.869651 3.956711 0.000000 16 C 2.562966 3.334325 3.843704 2.594520 1.489397 17 C 3.677849 3.876513 3.397614 3.105671 2.323873 18 C 4.534711 4.007377 3.174366 4.516167 2.273139 19 O 4.227436 3.582029 3.527073 4.888688 1.406287 20 H 2.464217 3.999132 4.811649 2.129279 2.241017 21 H 4.367164 4.807333 4.072645 3.126296 3.351101 22 O 5.693251 4.865350 3.479532 5.571154 3.399880 23 O 3.164117 3.223073 4.610855 4.659915 1.219327 16 17 18 19 20 16 C 0.000000 17 C 1.407493 0.000000 18 C 2.328373 1.485243 0.000000 19 O 2.360998 2.356297 1.406882 0.000000 20 H 1.096018 2.237156 3.333445 3.322128 0.000000 21 H 2.232673 1.094075 2.251267 3.344461 2.698199 22 O 3.535193 2.498342 1.219356 2.231185 4.514615 23 O 2.501559 3.530854 3.399403 2.230478 2.928700 21 22 23 21 H 0.000000 22 O 2.927437 0.000000 23 O 4.541720 4.430766 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277672 -1.371634 0.415626 2 6 0 2.348405 -0.873287 -0.498482 3 6 0 2.415322 0.655273 -0.601268 4 6 0 1.383209 1.362516 0.214414 5 6 0 0.906096 0.801898 1.399809 6 6 0 0.848851 -0.606399 1.502029 7 1 0 3.431820 1.029131 -0.300348 8 1 0 3.336482 -1.294648 -0.163243 9 1 0 2.139837 -1.290523 -1.523193 10 1 0 1.098993 -2.460699 0.409761 11 1 0 1.277901 2.446821 0.038073 12 1 0 0.432934 1.442189 2.163364 13 1 0 0.340663 -1.088379 2.353991 14 1 0 2.242333 0.940255 -1.674994 15 6 0 -1.443421 1.148692 -0.251148 16 6 0 -0.251310 0.676461 -1.008890 17 6 0 -0.278446 -0.730161 -0.967480 18 6 0 -1.505173 -1.123493 -0.228306 19 8 0 -2.192555 0.036636 0.172847 20 1 0 0.147625 1.292659 -1.822774 21 1 0 0.172744 -1.402765 -1.703028 22 8 0 -2.031528 -2.185719 0.057102 23 8 0 -1.879487 2.242429 0.065622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2532188 0.8518196 0.6471726 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0473035409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 0.021713 -0.001149 0.010133 Ang= 2.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.485906394534E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9990 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 -0.000189497 -0.008387707 0.009261949 2 6 0.002880101 -0.004925674 0.000706615 3 6 0.005572095 0.006012417 -0.000358274 4 6 0.000008740 0.007287417 0.007820938 5 6 -0.001727622 0.011311816 -0.004725484 6 6 -0.004670840 -0.009440831 -0.006322441 7 1 0.001327522 0.001841055 -0.000009072 8 1 0.001597737 -0.002559753 0.000627029 9 1 -0.006255710 0.000481696 -0.000072140 10 1 0.000254926 -0.001424390 -0.000668955 11 1 -0.000710676 0.001017169 0.000307132 12 1 -0.000996943 0.002535611 -0.000752758 13 1 -0.000744969 -0.002383440 -0.001200738 14 1 -0.005664913 -0.001060951 -0.000859320 15 6 -0.000410218 -0.001456356 0.000852905 16 6 0.003395089 0.000284289 -0.005032640 17 6 0.000320566 -0.001536148 -0.003020390 18 6 0.000146862 0.001198259 -0.001661602 19 8 0.000744004 -0.000146646 0.002749285 20 1 -0.000491159 0.001013114 0.001415062 21 1 0.003161191 0.000368150 -0.000304833 22 8 0.000758812 0.003077963 0.001299984 23 8 0.001694903 -0.003107062 -0.000052250 ------------------------------------------------------------------- Cartesian Forces: Max 0.011311816 RMS 0.003580319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018745459 RMS 0.002616706 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05839 -0.00481 0.00811 0.01116 0.01219 Eigenvalues --- 0.01502 0.01614 0.01788 0.01984 0.02123 Eigenvalues --- 0.02296 0.02472 0.02620 0.02740 0.03229 Eigenvalues --- 0.04001 0.04143 0.04609 0.04956 0.05551 Eigenvalues --- 0.05640 0.07296 0.07629 0.07989 0.08109 Eigenvalues --- 0.11939 0.12461 0.14457 0.14725 0.14919 Eigenvalues --- 0.15735 0.15859 0.16406 0.20272 0.20978 Eigenvalues --- 0.21621 0.24436 0.24830 0.25008 0.25220 Eigenvalues --- 0.28621 0.30844 0.30883 0.31073 0.31235 Eigenvalues --- 0.31399 0.32804 0.33153 0.33420 0.33444 Eigenvalues --- 0.33575 0.33644 0.33849 0.36792 0.40326 Eigenvalues --- 0.41072 0.42962 0.44973 0.47480 0.49364 Eigenvalues --- 0.54586 0.95775 0.96020 Eigenvectors required to have negative eigenvalues: R4 R13 D50 D53 D49 1 0.55597 0.53770 -0.16813 0.15167 0.14231 D7 D45 A40 D41 D43 1 -0.12923 0.12800 0.12395 -0.12327 0.12162 RFO step: Lambda0=2.769779767D-04 Lambda=-5.04208426D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.07236657 RMS(Int)= 0.00472055 Iteration 2 RMS(Cart)= 0.00586697 RMS(Int)= 0.00136365 Iteration 3 RMS(Cart)= 0.00003554 RMS(Int)= 0.00136337 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00136337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82222 -0.00365 0.00000 -0.01565 -0.01601 2.80621 R2 2.63869 -0.01081 0.00000 -0.01839 -0.01796 2.62072 R3 2.08558 -0.00133 0.00000 -0.00475 -0.00475 2.08083 R4 4.11682 0.00296 0.00000 -0.01405 -0.01081 4.10601 R5 2.89784 -0.01051 0.00000 -0.04037 -0.03992 2.85792 R6 2.12645 -0.00216 0.00000 -0.00597 -0.00597 2.12047 R7 2.12762 -0.00002 0.00000 -0.00697 -0.00662 2.12100 R8 2.82246 -0.00294 0.00000 -0.00853 -0.00841 2.81405 R9 2.12423 -0.00181 0.00000 -0.00621 -0.00621 2.11803 R10 2.12460 0.00117 0.00000 0.00137 -0.00020 2.12440 R11 2.63689 -0.00815 0.00000 -0.01178 -0.01186 2.62503 R12 2.08548 -0.00112 0.00000 -0.00263 -0.00263 2.08285 R13 4.07007 0.00225 0.00000 -0.06411 -0.06407 4.00600 R14 2.67049 -0.01875 0.00000 -0.06781 -0.06741 2.60308 R15 2.08459 -0.00234 0.00000 -0.00877 -0.00877 2.07582 R16 2.08419 -0.00240 0.00000 -0.00959 -0.00959 2.07459 R17 3.73879 0.00344 0.00000 0.20649 0.20515 3.94394 R18 4.02375 0.00220 0.00000 0.07377 0.07291 4.09666 R19 2.81455 0.00269 0.00000 0.01387 0.01376 2.82831 R20 2.65750 0.00272 0.00000 0.00730 0.00751 2.66501 R21 2.30419 0.00335 0.00000 0.00497 0.00497 2.30917 R22 2.65978 0.00072 0.00000 0.01153 0.01030 2.67008 R23 2.07117 -0.00118 0.00000 -0.00095 -0.00066 2.07051 R24 2.80670 0.00216 0.00000 0.00599 0.00594 2.81264 R25 2.06750 0.00030 0.00000 0.00328 0.00196 2.06946 R26 2.65862 0.00315 0.00000 0.01091 0.01115 2.66977 R27 2.30425 0.00329 0.00000 0.00540 0.00540 2.30965 A1 2.11009 0.00139 0.00000 -0.01382 -0.01615 2.09394 A2 2.02874 -0.00090 0.00000 -0.00037 0.00083 2.02957 A3 2.08887 -0.00067 0.00000 0.00321 0.00356 2.09243 A4 1.98770 -0.00167 0.00000 -0.00794 -0.01173 1.97596 A5 1.89889 0.00031 0.00000 -0.01118 -0.00927 1.88962 A6 1.87612 0.00159 0.00000 0.01595 0.01483 1.89095 A7 1.93361 -0.00064 0.00000 -0.01526 -0.01586 1.91775 A8 1.89281 0.00098 0.00000 0.01628 0.02025 1.91305 A9 1.87030 -0.00045 0.00000 0.00407 0.00321 1.87350 A10 1.98804 -0.00250 0.00000 -0.00714 -0.00905 1.97899 A11 1.93161 -0.00065 0.00000 -0.01517 -0.01558 1.91603 A12 1.88595 0.00079 0.00000 0.00693 0.00845 1.89440 A13 1.89780 0.00050 0.00000 -0.00826 -0.00710 1.89069 A14 1.87047 0.00299 0.00000 0.04289 0.04174 1.91221 A15 1.88651 -0.00098 0.00000 -0.01805 -0.01811 1.86840 A16 2.10595 0.00108 0.00000 0.00623 0.00492 2.11087 A17 2.03077 -0.00083 0.00000 -0.01463 -0.01527 2.01550 A18 2.09193 -0.00045 0.00000 -0.01548 -0.01593 2.07599 A19 2.06654 0.00063 0.00000 0.00138 0.00070 2.06724 A20 2.09610 0.00130 0.00000 0.01068 0.01100 2.10710 A21 2.10714 -0.00192 0.00000 -0.00971 -0.00942 2.09772 A22 2.06852 0.00102 0.00000 -0.00575 -0.00593 2.06259 A23 2.09789 0.00095 0.00000 0.01536 0.01541 2.11330 A24 2.10604 -0.00199 0.00000 -0.00914 -0.00891 2.09713 A25 1.86286 -0.00078 0.00000 -0.09907 -0.10284 1.76002 A26 1.83340 0.00046 0.00000 0.00189 -0.00186 1.83155 A27 1.90608 -0.00107 0.00000 -0.00386 -0.00429 1.90179 A28 2.35015 0.00028 0.00000 -0.00008 0.00004 2.35019 A29 2.02694 0.00079 0.00000 0.00385 0.00398 2.03092 A30 1.86133 0.00071 0.00000 -0.00075 -0.00038 1.86095 A31 2.08388 0.00061 0.00000 -0.01087 -0.01092 2.07297 A32 2.20276 -0.00061 0.00000 -0.00338 -0.00415 2.19861 A33 1.87049 0.00065 0.00000 0.00306 0.00325 1.87374 A34 2.19772 -0.00065 0.00000 -0.00034 -0.00300 2.19472 A35 2.10877 0.00025 0.00000 0.00103 0.00340 2.11217 A36 1.90400 -0.00093 0.00000 -0.00386 -0.00427 1.89973 A37 2.35142 0.00027 0.00000 0.00225 0.00225 2.35367 A38 2.02718 0.00069 0.00000 0.00261 0.00260 2.02978 A39 1.88162 0.00067 0.00000 0.00590 0.00587 1.88749 A40 1.78594 0.00002 0.00000 -0.08467 -0.08564 1.70030 A41 1.89024 0.00031 0.00000 0.04203 0.03636 1.92660 D1 -0.49964 -0.00038 0.00000 -0.13784 -0.13772 -0.63736 D2 1.66648 -0.00216 0.00000 -0.17197 -0.17302 1.49345 D3 -2.59691 -0.00168 0.00000 -0.16448 -0.16624 -2.76314 D4 2.99482 0.00034 0.00000 -0.10503 -0.10462 2.89020 D5 -1.12225 -0.00144 0.00000 -0.13915 -0.13992 -1.26217 D6 0.89755 -0.00096 0.00000 -0.13167 -0.13314 0.76442 D7 0.52869 0.00081 0.00000 0.04503 0.04386 0.57255 D8 -2.76879 0.00049 0.00000 0.04762 0.04722 -2.72157 D9 -2.97775 0.00003 0.00000 0.01023 0.00883 -2.96892 D10 0.00796 -0.00028 0.00000 0.01282 0.01219 0.02014 D11 -0.01640 0.00047 0.00000 0.14471 0.14423 0.12783 D12 2.12815 -0.00121 0.00000 0.11686 0.11691 2.24506 D13 -2.09260 -0.00229 0.00000 0.09047 0.09124 -2.00135 D14 -2.16369 0.00179 0.00000 0.17719 0.17650 -1.98719 D15 -0.01914 0.00011 0.00000 0.14934 0.14918 0.13004 D16 2.04330 -0.00097 0.00000 0.12296 0.12351 2.16681 D17 2.07145 0.00211 0.00000 0.17122 0.16974 2.24119 D18 -2.06718 0.00043 0.00000 0.14337 0.14241 -1.92477 D19 -0.00474 -0.00065 0.00000 0.11699 0.11675 0.11200 D20 0.58263 -0.00061 0.00000 0.13806 0.13366 0.71629 D21 -1.57379 -0.00014 0.00000 0.12821 0.12614 -1.44765 D22 2.62124 0.00033 0.00000 0.13518 0.13207 2.75330 D23 0.52874 -0.00064 0.00000 -0.07882 -0.07988 0.44886 D24 -2.96210 -0.00135 0.00000 -0.15580 -0.15623 -3.11834 D25 -1.63418 0.00159 0.00000 -0.04772 -0.04835 -1.68252 D26 1.15817 0.00088 0.00000 -0.12470 -0.12470 1.03346 D27 2.61373 0.00088 0.00000 -0.04516 -0.04563 2.56810 D28 -0.87712 0.00018 0.00000 -0.12214 -0.12199 -0.99911 D29 1.62117 0.00067 0.00000 0.13216 0.13224 1.75341 D30 -0.52823 0.00145 0.00000 0.11134 0.11221 -0.41602 D31 -2.57094 -0.00020 0.00000 0.10780 0.10832 -2.46262 D32 -0.54510 -0.00056 0.00000 -0.02030 -0.01972 -0.56483 D33 2.77041 -0.00042 0.00000 -0.03442 -0.03416 2.73626 D34 2.95787 0.00023 0.00000 0.05897 0.05889 3.01675 D35 -0.00981 0.00037 0.00000 0.04485 0.04445 0.03465 D36 0.00507 0.00004 0.00000 0.03598 0.03613 0.04120 D37 -2.97988 0.00009 0.00000 0.03112 0.03055 -2.94933 D38 2.97160 0.00024 0.00000 0.05232 0.05259 3.02419 D39 -0.01335 0.00028 0.00000 0.04745 0.04701 0.03366 D40 0.35111 0.00052 0.00000 -0.19064 -0.18880 0.16231 D41 -0.44613 0.00288 0.00000 -0.12046 -0.11841 -0.56454 D42 -0.04829 0.00063 0.00000 0.00572 0.00530 -0.04299 D43 2.59035 0.00163 0.00000 -0.02022 -0.02077 2.56958 D44 3.08794 0.00024 0.00000 -0.01652 -0.01656 3.07138 D45 -0.55661 0.00124 0.00000 -0.04246 -0.04263 -0.59923 D46 0.04353 -0.00075 0.00000 -0.01780 -0.01777 0.02576 D47 -3.09381 -0.00044 0.00000 -0.00017 -0.00041 -3.09422 D48 0.03294 -0.00024 0.00000 0.00826 0.00887 0.04182 D49 2.69257 0.00044 0.00000 0.01662 0.01790 2.71046 D50 -2.56125 -0.00182 0.00000 0.03923 0.03979 -2.52146 D51 0.09837 -0.00115 0.00000 0.04759 0.04881 0.14719 D52 2.53598 -0.00118 0.00000 0.10363 0.10618 2.64216 D53 -1.21499 0.00054 0.00000 0.07229 0.07513 -1.13985 D54 -0.00756 -0.00019 0.00000 -0.01957 -0.02010 -0.02767 D55 3.09423 0.00083 0.00000 0.01394 0.01355 3.10778 D56 -2.69676 -0.00051 0.00000 -0.02691 -0.02648 -2.72324 D57 0.40504 0.00050 0.00000 0.00659 0.00717 0.41221 D58 1.22940 -0.00038 0.00000 0.13085 0.13297 1.36237 D59 -2.45403 0.00043 0.00000 0.14067 0.14275 -2.31129 D60 -0.02283 0.00056 0.00000 0.02288 0.02320 0.00038 D61 -3.13293 -0.00024 0.00000 -0.00366 -0.00343 -3.13636 Item Value Threshold Converged? Maximum Force 0.018745 0.000450 NO RMS Force 0.002617 0.000300 NO Maximum Displacement 0.339806 0.001800 NO RMS Displacement 0.073503 0.001200 NO Predicted change in Energy=-4.032911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276629 1.349886 0.360305 2 6 0 -2.400489 0.807094 -0.444364 3 6 0 -2.377010 -0.700625 -0.560247 4 6 0 -1.339571 -1.343011 0.293323 5 6 0 -0.877200 -0.720593 1.445894 6 6 0 -0.820981 0.655521 1.470950 7 1 0 -3.376913 -1.118628 -0.274436 8 1 0 -3.363120 1.138566 0.027429 9 1 0 -2.354889 1.264354 -1.468365 10 1 0 -1.097259 2.433252 0.278894 11 1 0 -1.276896 -2.440851 0.218125 12 1 0 -0.425576 -1.306774 2.257734 13 1 0 -0.297047 1.171335 2.286214 14 1 0 -2.200950 -0.973740 -1.636446 15 6 0 1.487756 -1.122602 -0.201740 16 6 0 0.257400 -0.775518 -0.980071 17 6 0 0.210052 0.634712 -1.053693 18 6 0 1.430096 1.155783 -0.378958 19 8 0 2.175304 0.065265 0.122432 20 1 0 -0.094202 -1.472281 -1.749088 21 1 0 -0.299532 1.218218 -1.827719 22 8 0 1.898908 2.267472 -0.183597 23 8 0 1.979019 -2.163287 0.209132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484983 0.000000 3 C 2.502568 1.512348 0.000000 4 C 2.694465 2.508521 1.489133 0.000000 5 C 2.371694 2.868329 2.504881 1.389105 0.000000 6 C 1.386828 2.487217 2.895879 2.376946 1.377490 7 H 3.302673 2.165799 1.120812 2.126842 3.060480 8 H 2.123419 1.122106 2.168041 3.213047 3.412963 9 H 2.124616 1.122383 2.164789 3.306473 3.823151 10 H 1.101128 2.205878 3.487564 3.784056 3.370022 11 H 3.793402 3.500071 2.201022 1.102196 2.150921 12 H 3.373777 3.958542 3.480880 2.166936 1.098479 13 H 2.168084 3.466005 3.991593 3.373485 2.149908 14 H 3.200097 2.152265 1.124186 2.145307 3.364107 15 C 3.751122 4.347533 3.904229 2.878793 2.910211 16 C 2.944010 3.139429 2.668703 2.119881 2.678738 17 C 2.172805 2.686247 2.952881 2.850820 3.044159 18 C 2.812570 3.846978 4.239478 3.790381 3.489196 19 O 3.690891 4.670059 4.666498 3.790356 3.418612 20 H 3.716490 3.495256 2.687007 2.395642 3.374320 21 H 2.399897 2.548865 3.099090 3.484307 3.848277 22 O 3.349900 4.548133 5.218710 4.873478 4.392101 23 O 4.792127 5.332008 4.659003 3.419500 3.430588 6 7 8 9 10 6 C 0.000000 7 H 3.567460 0.000000 8 H 2.963031 2.277331 0.000000 9 H 3.370923 2.854576 1.808246 0.000000 10 H 2.158159 4.256624 2.621750 2.449667 0.000000 11 H 3.371194 2.530012 4.147399 4.211278 4.877790 12 H 2.150808 3.893286 4.425281 4.921053 4.284245 13 H 1.097827 4.613722 3.808410 4.282549 2.502420 14 H 3.770241 1.805256 2.929327 2.249670 4.061312 15 C 3.360042 4.865214 5.356902 4.697640 4.422376 16 C 3.036163 3.718047 4.217456 3.350158 3.703552 17 C 2.727139 4.067894 3.766995 2.673448 2.592218 18 C 2.956311 5.318948 4.810444 3.940140 2.907271 19 O 3.338358 5.690890 5.642264 4.948848 4.042464 20 H 3.927391 3.616055 4.545147 3.560713 4.513537 21 H 3.386703 4.164590 3.582386 2.087044 2.559393 22 O 3.568432 6.269626 5.385898 4.555399 3.036182 23 O 4.168677 5.478244 6.282810 5.774554 5.531412 11 12 13 14 15 11 H 0.000000 12 H 2.484126 0.000000 13 H 4.276094 2.481603 0.000000 14 H 2.538843 4.292726 4.859367 0.000000 15 C 3.091500 3.121502 3.825909 3.960694 0.000000 16 C 2.561849 3.351428 3.842690 2.552176 1.496677 17 C 3.645219 3.890879 3.420539 2.956290 2.333775 18 C 4.540935 4.057074 3.175911 4.393250 2.285993 19 O 4.267021 3.634087 3.466679 4.829574 1.410262 20 H 2.491350 4.023907 4.828407 2.167860 2.240347 21 H 4.304591 4.804415 4.114201 2.908034 3.364171 22 O 5.693454 4.913101 3.481911 5.424487 3.414963 23 O 3.267737 3.272990 4.540314 4.721580 1.221958 16 17 18 19 20 16 C 0.000000 17 C 1.412945 0.000000 18 C 2.338050 1.488385 0.000000 19 O 2.366598 2.360033 1.412783 0.000000 20 H 1.095669 2.239546 3.332786 3.319231 0.000000 21 H 2.236888 1.095113 2.257083 3.355176 2.699468 22 O 3.548057 2.505036 1.222213 2.240483 4.517632 23 O 2.510793 3.542989 3.415171 2.238860 2.934342 21 22 23 21 H 0.000000 22 O 2.938913 0.000000 23 O 4.557975 4.448852 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279445 -1.309755 0.441266 2 6 0 2.384032 -0.830180 -0.427681 3 6 0 2.356788 0.664570 -0.656102 4 6 0 1.338866 1.370404 0.170428 5 6 0 0.903679 0.836934 1.376924 6 6 0 0.849055 -0.533337 1.506738 7 1 0 3.362719 1.101880 -0.425703 8 1 0 3.357540 -1.126190 0.045375 9 1 0 2.315136 -1.363140 -1.413050 10 1 0 1.099031 -2.395993 0.445759 11 1 0 1.273672 2.459538 0.014309 12 1 0 0.470493 1.482990 2.152564 13 1 0 0.344459 -0.985821 2.370373 14 1 0 2.155730 0.856121 -1.745450 15 6 0 -1.498977 1.116235 -0.241272 16 6 0 -0.286666 0.710331 -1.019466 17 6 0 -0.240005 -0.701488 -0.987848 18 6 0 -1.443767 -1.169082 -0.247846 19 8 0 -2.177994 -0.043180 0.187135 20 1 0 0.046581 1.346905 -1.846637 21 1 0 0.251998 -1.342091 -1.727330 22 8 0 -1.907135 -2.262448 0.041370 23 8 0 -1.981380 2.185380 0.101362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2557318 0.8587446 0.6529882 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9281879599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.003966 -0.000297 -0.015632 Ang= 1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.492389945088E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9990 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 0.002854853 0.007657232 -0.007371752 2 6 -0.001524878 0.005630842 -0.002591490 3 6 -0.000951648 -0.003562779 -0.003016668 4 6 0.000725314 -0.009356526 -0.009299312 5 6 0.002051233 -0.013499897 0.008558477 6 6 0.003245995 0.013050267 0.008563480 7 1 -0.002209984 -0.000912452 0.000762002 8 1 -0.001668255 0.000784893 0.000700933 9 1 -0.004063689 0.000842999 -0.001485470 10 1 0.000792277 0.001207850 -0.000672016 11 1 0.001352456 -0.001130732 -0.001597501 12 1 0.000902299 -0.002293562 0.001397671 13 1 0.000984945 0.002408339 0.001845343 14 1 -0.002036269 -0.002511366 -0.000117321 15 6 -0.001380130 0.001337084 0.002339774 16 6 0.002143105 -0.002723235 0.003507481 17 6 0.000253393 0.004789276 0.001726730 18 6 0.000210924 -0.001498419 0.000300632 19 8 -0.002238924 -0.000035978 -0.000902895 20 1 -0.001013302 0.000823390 0.000945302 21 1 0.003502089 -0.000815730 -0.000288063 22 8 -0.001280920 -0.004112780 -0.000438674 23 8 -0.000650884 0.003921285 -0.002866662 ------------------------------------------------------------------- Cartesian Forces: Max 0.013499897 RMS 0.003929704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021605850 RMS 0.003068525 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06008 0.00015 0.00569 0.01115 0.01195 Eigenvalues --- 0.01517 0.01651 0.01820 0.02005 0.02136 Eigenvalues --- 0.02332 0.02516 0.02650 0.02841 0.03255 Eigenvalues --- 0.04024 0.04172 0.04678 0.04963 0.05522 Eigenvalues --- 0.05700 0.07194 0.07523 0.07907 0.08094 Eigenvalues --- 0.11769 0.12570 0.14340 0.14572 0.14712 Eigenvalues --- 0.15750 0.15880 0.16437 0.20154 0.21037 Eigenvalues --- 0.21664 0.24437 0.24843 0.25015 0.25252 Eigenvalues --- 0.28559 0.30838 0.30882 0.31052 0.31163 Eigenvalues --- 0.31382 0.32845 0.33231 0.33427 0.33448 Eigenvalues --- 0.33576 0.33653 0.33860 0.36772 0.40302 Eigenvalues --- 0.41085 0.42980 0.45515 0.47525 0.49165 Eigenvalues --- 0.55440 0.95776 0.96079 Eigenvectors required to have negative eigenvalues: R4 R13 D50 D49 D1 1 -0.54859 -0.54307 0.17131 -0.13426 -0.13393 D53 D7 D45 D2 A40 1 -0.13118 0.13082 -0.12654 -0.12542 -0.12367 RFO step: Lambda0=5.125605031D-04 Lambda=-5.45226414D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.672 Iteration 1 RMS(Cart)= 0.02645110 RMS(Int)= 0.00440315 Iteration 2 RMS(Cart)= 0.00568077 RMS(Int)= 0.00013017 Iteration 3 RMS(Cart)= 0.00001656 RMS(Int)= 0.00012983 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80621 0.00728 0.00000 0.01300 0.01295 2.81916 R2 2.62072 0.01207 0.00000 0.01070 0.01066 2.63138 R3 2.08083 0.00137 0.00000 0.00232 0.00232 2.08315 R4 4.10601 -0.00299 0.00000 0.04117 0.04098 4.14699 R5 2.85792 0.01089 0.00000 0.02269 0.02288 2.88080 R6 2.12047 0.00196 0.00000 0.00794 0.00794 2.12841 R7 2.12100 0.00197 0.00000 0.00044 0.00057 2.12156 R8 2.81405 0.00558 0.00000 0.00677 0.00682 2.82088 R9 2.11803 0.00251 0.00000 0.01014 0.01014 2.12816 R10 2.12440 -0.00049 0.00000 -0.00232 -0.00232 2.12208 R11 2.62503 0.01259 0.00000 0.00971 0.00976 2.63478 R12 2.08285 0.00131 0.00000 0.00128 0.00128 2.08413 R13 4.00600 -0.00341 0.00000 0.05922 0.05939 4.06539 R14 2.60308 0.02161 0.00000 0.04915 0.04915 2.65223 R15 2.07582 0.00263 0.00000 0.00570 0.00570 2.08153 R16 2.07459 0.00297 0.00000 0.00674 0.00674 2.08134 R17 3.94394 0.00321 0.00000 0.25273 0.25278 4.19672 R18 4.09666 0.00052 0.00000 0.09289 0.09289 4.18956 R19 2.82831 -0.00331 0.00000 -0.00792 -0.00785 2.82046 R20 2.66501 -0.00349 0.00000 -0.00506 -0.00507 2.65994 R21 2.30917 -0.00457 0.00000 -0.00361 -0.00361 2.30555 R22 2.67008 0.00091 0.00000 -0.01106 -0.01120 2.65887 R23 2.07051 0.00097 0.00000 -0.00303 -0.00315 2.06736 R24 2.81264 -0.00300 0.00000 -0.00334 -0.00338 2.80926 R25 2.06946 -0.00060 0.00000 -0.00411 -0.00422 2.06525 R26 2.66977 -0.00355 0.00000 -0.00619 -0.00626 2.66351 R27 2.30965 -0.00430 0.00000 -0.00359 -0.00359 2.30606 A1 2.09394 -0.00083 0.00000 -0.00934 -0.00935 2.08458 A2 2.02957 0.00041 0.00000 0.00476 0.00477 2.03433 A3 2.09243 0.00048 0.00000 0.00723 0.00723 2.09966 A4 1.97596 0.00140 0.00000 0.00149 0.00139 1.97735 A5 1.88962 -0.00043 0.00000 -0.01157 -0.01161 1.87801 A6 1.89095 -0.00014 0.00000 0.02088 0.02076 1.91171 A7 1.91775 -0.00009 0.00000 -0.01121 -0.01133 1.90641 A8 1.91305 -0.00094 0.00000 0.00891 0.00876 1.92181 A9 1.87350 0.00015 0.00000 -0.00891 -0.00883 1.86467 A10 1.97899 0.00304 0.00000 0.00447 0.00448 1.98348 A11 1.91603 0.00023 0.00000 -0.00478 -0.00492 1.91111 A12 1.89440 -0.00065 0.00000 0.01311 0.01317 1.90758 A13 1.89069 -0.00121 0.00000 -0.00788 -0.00778 1.88291 A14 1.91221 -0.00192 0.00000 0.00705 0.00675 1.91897 A15 1.86840 0.00036 0.00000 -0.01308 -0.01307 1.85533 A16 2.11087 -0.00144 0.00000 -0.00447 -0.00459 2.10628 A17 2.01550 0.00061 0.00000 0.00571 0.00548 2.02097 A18 2.07599 0.00090 0.00000 0.01257 0.01234 2.08833 A19 2.06724 -0.00117 0.00000 -0.00171 -0.00164 2.06559 A20 2.10710 -0.00049 0.00000 -0.00179 -0.00187 2.10523 A21 2.09772 0.00167 0.00000 0.00142 0.00134 2.09906 A22 2.06259 -0.00141 0.00000 -0.00305 -0.00307 2.05952 A23 2.11330 -0.00047 0.00000 -0.00192 -0.00196 2.11134 A24 2.09713 0.00186 0.00000 0.00299 0.00296 2.10009 A25 1.76002 -0.00143 0.00000 -0.05223 -0.05184 1.70818 A26 1.83155 -0.00330 0.00000 -0.03675 -0.03660 1.79495 A27 1.90179 0.00124 0.00000 0.00178 0.00175 1.90355 A28 2.35019 -0.00018 0.00000 0.00050 0.00030 2.35050 A29 2.03092 -0.00104 0.00000 -0.00159 -0.00179 2.02913 A30 1.86095 -0.00087 0.00000 0.00199 0.00184 1.86279 A31 2.07297 0.00096 0.00000 0.01259 0.01219 2.08516 A32 2.19861 -0.00016 0.00000 0.00954 0.00904 2.20766 A33 1.87374 -0.00116 0.00000 -0.00153 -0.00147 1.87226 A34 2.19472 0.00031 0.00000 0.00625 0.00611 2.20083 A35 2.11217 0.00092 0.00000 0.00230 0.00228 2.11444 A36 1.89973 0.00129 0.00000 0.00209 0.00204 1.90176 A37 2.35367 -0.00008 0.00000 -0.00019 -0.00016 2.35350 A38 2.02978 -0.00121 0.00000 -0.00190 -0.00187 2.02791 A39 1.88749 -0.00048 0.00000 -0.00338 -0.00341 1.88408 A40 1.70030 0.00180 0.00000 0.03472 0.03489 1.73519 A41 1.92660 -0.00067 0.00000 -0.02089 -0.02102 1.90558 D1 -0.63736 -0.00030 0.00000 -0.02006 -0.01996 -0.65732 D2 1.49345 0.00020 0.00000 -0.04158 -0.04155 1.45191 D3 -2.76314 0.00007 0.00000 -0.04718 -0.04730 -2.81044 D4 2.89020 -0.00060 0.00000 -0.02907 -0.02900 2.86121 D5 -1.26217 -0.00010 0.00000 -0.05060 -0.05058 -1.31275 D6 0.76442 -0.00022 0.00000 -0.05619 -0.05633 0.70808 D7 0.57255 -0.00005 0.00000 0.01702 0.01695 0.58950 D8 -2.72157 -0.00004 0.00000 0.00260 0.00257 -2.71900 D9 -2.96892 0.00022 0.00000 0.02564 0.02560 -2.94333 D10 0.02014 0.00024 0.00000 0.01121 0.01121 0.03136 D11 0.12783 -0.00045 0.00000 0.01050 0.01045 0.13829 D12 2.24506 0.00024 0.00000 -0.00005 -0.00006 2.24500 D13 -2.00135 0.00043 0.00000 -0.01091 -0.01101 -2.01236 D14 -1.98719 -0.00079 0.00000 0.03241 0.03238 -1.95481 D15 0.13004 -0.00009 0.00000 0.02186 0.02187 0.15191 D16 2.16681 0.00010 0.00000 0.01101 0.01092 2.17773 D17 2.24119 -0.00036 0.00000 0.04460 0.04466 2.28585 D18 -1.92477 0.00033 0.00000 0.03405 0.03415 -1.89062 D19 0.11200 0.00052 0.00000 0.02319 0.02320 0.13520 D20 0.71629 0.00020 0.00000 0.00549 0.00560 0.72189 D21 -1.44765 -0.00085 0.00000 -0.01569 -0.01601 -1.46365 D22 2.75330 -0.00030 0.00000 -0.00202 -0.00212 2.75119 D23 0.44886 0.00117 0.00000 0.00203 0.00201 0.45087 D24 -3.11834 0.00160 0.00000 0.03966 0.03958 -3.07876 D25 -1.68252 -0.00027 0.00000 0.01083 0.01090 -1.67162 D26 1.03346 0.00016 0.00000 0.04846 0.04847 1.08193 D27 2.56810 0.00103 0.00000 0.02702 0.02718 2.59528 D28 -0.99911 0.00145 0.00000 0.06465 0.06475 -0.93435 D29 1.75341 -0.00110 0.00000 -0.00897 -0.00843 1.74498 D30 -0.41602 -0.00322 0.00000 -0.02773 -0.02747 -0.44348 D31 -2.46262 -0.00098 0.00000 -0.01481 -0.01452 -2.47714 D32 -0.56483 0.00038 0.00000 -0.00299 -0.00290 -0.56773 D33 2.73626 0.00010 0.00000 0.01165 0.01168 2.74793 D34 3.01675 0.00004 0.00000 -0.04007 -0.04007 2.97668 D35 0.03465 -0.00025 0.00000 -0.02544 -0.02549 0.00916 D36 0.04120 -0.00035 0.00000 -0.00633 -0.00637 0.03483 D37 -2.94933 -0.00015 0.00000 0.00839 0.00836 -2.94097 D38 3.02419 -0.00027 0.00000 -0.02119 -0.02119 3.00299 D39 0.03366 -0.00007 0.00000 -0.00646 -0.00647 0.02719 D40 0.16231 -0.00071 0.00000 -0.00268 -0.00276 0.15955 D41 -0.56454 -0.00173 0.00000 0.00195 0.00222 -0.56231 D42 -0.04299 0.00018 0.00000 0.01888 0.01891 -0.02408 D43 2.56958 -0.00005 0.00000 0.05955 0.05958 2.62916 D44 3.07138 0.00120 0.00000 0.05244 0.05246 3.12384 D45 -0.59923 0.00098 0.00000 0.09311 0.09313 -0.50611 D46 0.02576 -0.00006 0.00000 -0.01103 -0.01101 0.01475 D47 -3.09422 -0.00088 0.00000 -0.03769 -0.03764 -3.13186 D48 0.04182 -0.00023 0.00000 -0.01881 -0.01879 0.02303 D49 2.71046 0.00009 0.00000 -0.00349 -0.00340 2.70706 D50 -2.52146 -0.00041 0.00000 -0.06421 -0.06417 -2.58562 D51 0.14719 -0.00009 0.00000 -0.04889 -0.04878 0.09840 D52 2.64216 -0.00034 0.00000 -0.03914 -0.03922 2.60294 D53 -1.13985 -0.00073 0.00000 0.00798 0.00818 -1.13168 D54 -0.02767 0.00016 0.00000 0.01279 0.01277 -0.01489 D55 3.10778 0.00010 0.00000 0.01335 0.01334 3.12112 D56 -2.72324 0.00002 0.00000 -0.00302 -0.00301 -2.72626 D57 0.41221 -0.00004 0.00000 -0.00246 -0.00245 0.40976 D58 1.36237 0.00018 0.00000 0.00892 0.00884 1.37121 D59 -2.31129 0.00001 0.00000 0.02545 0.02548 -2.28581 D60 0.00038 -0.00002 0.00000 -0.00073 -0.00073 -0.00036 D61 -3.13636 0.00003 0.00000 -0.00118 -0.00118 -3.13754 Item Value Threshold Converged? Maximum Force 0.021606 0.000450 NO RMS Force 0.003069 0.000300 NO Maximum Displacement 0.144232 0.001800 NO RMS Displacement 0.029740 0.001200 NO Predicted change in Energy=-2.590381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275215 1.362732 0.339230 2 6 0 -2.419340 0.812969 -0.444549 3 6 0 -2.396894 -0.707049 -0.558585 4 6 0 -1.350457 -1.355378 0.285764 5 6 0 -0.878053 -0.729509 1.438631 6 6 0 -0.818332 0.672570 1.459005 7 1 0 -3.397033 -1.122028 -0.249090 8 1 0 -3.369164 1.132404 0.069615 9 1 0 -2.431213 1.276659 -1.466932 10 1 0 -1.077839 2.441982 0.232237 11 1 0 -1.261687 -2.449926 0.183708 12 1 0 -0.409554 -1.316922 2.244083 13 1 0 -0.280974 1.194630 2.266329 14 1 0 -2.254755 -0.996411 -1.634270 15 6 0 1.492759 -1.119473 -0.187542 16 6 0 0.281985 -0.769115 -0.986857 17 6 0 0.242878 0.634988 -1.068457 18 6 0 1.438689 1.152216 -0.352582 19 8 0 2.168871 0.063573 0.165387 20 1 0 -0.092298 -1.474898 -1.734265 21 1 0 -0.244655 1.221135 -1.851486 22 8 0 1.898669 2.261437 -0.135304 23 8 0 1.993882 -2.163036 0.197640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491834 0.000000 3 C 2.519568 1.524455 0.000000 4 C 2.719676 2.525391 1.492745 0.000000 5 C 2.396642 2.881176 2.509234 1.394267 0.000000 6 C 1.392467 2.491277 2.909618 2.402545 1.403498 7 H 3.319978 2.176763 1.126176 2.128143 3.057406 8 H 2.123762 1.126308 2.173369 3.211068 3.398024 9 H 2.146150 1.122683 2.182056 3.341795 3.857372 10 H 1.102355 2.216156 3.504526 3.807510 3.399067 11 H 3.815852 3.518715 2.208464 1.102874 2.163757 12 H 3.399761 3.975477 3.489472 2.172968 1.101498 13 H 2.174967 3.473778 4.009194 3.401319 2.178049 14 H 3.227964 2.171723 1.122957 2.152474 3.377761 15 C 3.755064 4.370916 3.929016 2.891980 2.901251 16 C 2.954344 3.177145 2.713607 2.151311 2.688913 17 C 2.194493 2.740136 3.004900 2.886900 3.066567 18 C 2.808594 3.874008 4.267435 3.804583 3.480894 19 O 3.685073 4.688848 4.686598 3.796523 3.396156 20 H 3.708209 3.508964 2.698699 2.382806 3.352653 21 H 2.425147 2.622084 3.165693 3.525486 3.876993 22 O 3.332626 4.564964 5.238601 4.880110 4.374153 23 O 4.810206 5.361487 4.687290 3.441611 3.441376 6 7 8 9 10 6 C 0.000000 7 H 3.576013 0.000000 8 H 2.940851 2.277018 0.000000 9 H 3.395205 2.858259 1.805973 0.000000 10 H 2.168669 4.279311 2.644166 2.465111 0.000000 11 H 3.401901 2.551534 4.157832 4.240264 4.895602 12 H 2.177504 3.896014 4.414386 4.958366 4.315494 13 H 1.101395 4.626452 3.790296 4.309001 2.515633 14 H 3.796994 1.799806 2.945673 2.286042 4.085527 15 C 3.356140 4.890180 5.364269 4.772404 4.412272 16 C 3.044896 3.768822 4.250036 3.431779 3.694111 17 C 2.741467 4.124005 3.819618 2.778720 2.588691 18 C 2.933607 5.344820 4.826396 4.029070 2.887633 19 O 3.311752 5.705850 5.641047 5.029594 4.025223 20 H 3.916084 3.640265 4.559590 3.621195 4.492257 21 H 3.404318 4.242118 3.668932 2.220811 2.554714 22 O 3.528231 6.285320 5.391362 4.635828 3.004544 23 O 4.188108 5.508650 6.295919 5.846689 5.535599 11 12 13 14 15 11 H 0.000000 12 H 2.500995 0.000000 13 H 4.310673 2.514940 0.000000 14 H 2.530599 4.306868 4.889902 0.000000 15 C 3.081381 3.093635 3.810864 4.018958 0.000000 16 C 2.564815 3.349223 3.841411 2.627900 1.492524 17 C 3.653537 3.899813 3.421756 3.036409 2.327305 18 C 4.533770 4.031788 3.133326 4.461037 2.278317 19 O 4.252852 3.588178 3.419793 4.891911 1.407581 20 H 2.448830 3.994103 4.813183 2.217017 2.243009 21 H 4.318919 4.821059 4.118060 3.000866 3.356451 22 O 5.682127 4.877913 3.414200 5.487386 3.405590 23 O 3.268216 3.268079 4.552842 4.771564 1.220047 16 17 18 19 20 16 C 0.000000 17 C 1.407016 0.000000 18 C 2.330618 1.486595 0.000000 19 O 2.362493 2.357612 1.409468 0.000000 20 H 1.094001 2.237692 3.339865 3.329934 0.000000 21 H 2.232941 1.092881 2.255019 3.351542 2.702878 22 O 3.538793 2.501551 1.220313 2.234733 4.525576 23 O 2.505323 3.535246 3.406153 2.233708 2.925396 21 22 23 21 H 0.000000 22 O 2.936213 0.000000 23 O 4.545611 4.438005 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279592 -1.325389 0.412507 2 6 0 2.411083 -0.823829 -0.420400 3 6 0 2.382341 0.685859 -0.630109 4 6 0 1.345640 1.384036 0.186033 5 6 0 0.891130 0.831399 1.382691 6 6 0 0.836054 -0.566704 1.492615 7 1 0 3.385359 1.121837 -0.361499 8 1 0 3.368897 -1.107937 0.099642 9 1 0 2.410294 -1.351320 -1.411444 10 1 0 1.084113 -2.409687 0.376818 11 1 0 1.252070 2.469722 0.016139 12 1 0 0.431962 1.467606 2.155803 13 1 0 0.311508 -1.037774 2.338793 14 1 0 2.224480 0.906187 -1.719865 15 6 0 -1.503087 1.112289 -0.231646 16 6 0 -0.302370 0.714703 -1.024006 17 6 0 -0.260028 -0.691659 -1.017093 18 6 0 -1.444238 -1.165165 -0.253284 19 8 0 -2.170586 -0.047530 0.204873 20 1 0 0.059374 1.372559 -1.819747 21 1 0 0.218478 -1.325139 -1.768175 22 8 0 -1.897728 -2.259419 0.040179 23 8 0 -2.002091 2.177036 0.093659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2550092 0.8533565 0.6489640 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1650088110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004088 0.001702 -0.001368 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509130571488E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9989 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 -0.001480740 -0.002026575 0.003307353 2 6 0.002305128 -0.000561052 0.000261675 3 6 0.000487071 0.001145245 0.000261745 4 6 -0.001632131 0.001430562 0.004399747 5 6 -0.000610257 0.002802768 -0.002754337 6 6 -0.000818864 -0.002875439 -0.003097280 7 1 0.000612753 0.000848546 0.000499492 8 1 0.000501761 0.000026269 -0.000265369 9 1 -0.001080469 -0.000734805 0.000017899 10 1 0.000078176 -0.000487922 -0.000008424 11 1 0.000525766 0.000312477 -0.000369855 12 1 -0.000275596 0.000559514 -0.000570473 13 1 -0.000380079 -0.000582120 -0.000647338 14 1 -0.000176394 -0.000846459 0.000036875 15 6 -0.000928882 0.000003259 0.000383960 16 6 0.002581018 0.001623056 -0.001975526 17 6 0.000840897 -0.000989007 -0.001313334 18 6 -0.000839643 -0.000203254 0.000281433 19 8 0.000093185 -0.000029281 0.000629846 20 1 -0.001133867 0.000409250 0.000465862 21 1 0.000430458 0.000103898 0.000683151 22 8 0.000415613 0.000723810 -0.000011829 23 8 0.000485095 -0.000652740 -0.000215273 ------------------------------------------------------------------- Cartesian Forces: Max 0.004399747 RMS 0.001274336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004863395 RMS 0.000797642 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 17 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 --- -0.06325 0.00148 0.00494 0.01098 0.01228 Eigenvalues --- 0.01500 0.01611 0.01747 0.02004 0.02134 Eigenvalues --- 0.02257 0.02537 0.02660 0.02868 0.03304 Eigenvalues --- 0.03957 0.04169 0.04635 0.04972 0.05540 Eigenvalues --- 0.05722 0.07191 0.07438 0.07914 0.08218 Eigenvalues --- 0.12071 0.12750 0.14389 0.14674 0.14740 Eigenvalues --- 0.15710 0.15862 0.16494 0.20093 0.21170 Eigenvalues --- 0.21663 0.24468 0.24889 0.25020 0.25345 Eigenvalues --- 0.28621 0.30851 0.30885 0.31048 0.31192 Eigenvalues --- 0.31373 0.32884 0.33290 0.33432 0.33458 Eigenvalues --- 0.33577 0.33662 0.33902 0.36787 0.40413 Eigenvalues --- 0.41122 0.42973 0.45937 0.47583 0.49173 Eigenvalues --- 0.56737 0.95776 0.96122 Eigenvectors required to have negative eigenvalues: R13 R4 D50 D45 D43 1 0.55077 0.53409 -0.19981 0.16509 0.15424 D53 D49 A40 D7 D57 1 0.14002 0.12538 0.12344 -0.11717 -0.11604 RFO step: Lambda0=1.076789054D-04 Lambda=-1.00226980D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06096686 RMS(Int)= 0.00248588 Iteration 2 RMS(Cart)= 0.00355655 RMS(Int)= 0.00049797 Iteration 3 RMS(Cart)= 0.00001204 RMS(Int)= 0.00049793 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00049793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81916 -0.00228 0.00000 -0.00752 -0.00752 2.81164 R2 2.63138 -0.00383 0.00000 -0.00039 -0.00041 2.63097 R3 2.08315 -0.00046 0.00000 -0.00091 -0.00091 2.08224 R4 4.14699 0.00025 0.00000 -0.07464 -0.07458 4.07241 R5 2.88080 -0.00223 0.00000 -0.00454 -0.00488 2.87592 R6 2.12841 -0.00054 0.00000 -0.00077 -0.00077 2.12764 R7 2.12156 -0.00028 0.00000 -0.00264 -0.00326 2.11830 R8 2.82088 -0.00134 0.00000 -0.00604 -0.00600 2.81488 R9 2.12816 -0.00072 0.00000 -0.00070 -0.00070 2.12746 R10 2.12208 0.00027 0.00000 -0.00054 -0.00068 2.12140 R11 2.63478 -0.00399 0.00000 -0.00345 -0.00335 2.63143 R12 2.08413 -0.00023 0.00000 -0.00103 -0.00103 2.08310 R13 4.06539 0.00130 0.00000 0.00819 0.00927 4.07466 R14 2.65223 -0.00486 0.00000 -0.01924 -0.01916 2.63307 R15 2.08153 -0.00083 0.00000 -0.00257 -0.00257 2.07896 R16 2.08134 -0.00094 0.00000 -0.00276 -0.00276 2.07858 R17 4.19672 0.00072 0.00000 0.09594 0.09555 4.29228 R18 4.18956 -0.00005 0.00000 0.03740 0.03685 4.22641 R19 2.82046 -0.00004 0.00000 -0.00527 -0.00529 2.81517 R20 2.65994 0.00032 0.00000 0.00205 0.00201 2.66195 R21 2.30555 0.00069 0.00000 0.00120 0.00120 2.30675 R22 2.65887 -0.00088 0.00000 0.00300 0.00330 2.66218 R23 2.06736 -0.00004 0.00000 -0.00216 -0.00230 2.06506 R24 2.80926 0.00010 0.00000 0.00382 0.00386 2.81312 R25 2.06525 -0.00037 0.00000 -0.00059 -0.00016 2.06509 R26 2.66351 0.00043 0.00000 -0.00039 -0.00039 2.66311 R27 2.30606 0.00081 0.00000 0.00103 0.00103 2.30709 A1 2.08458 0.00018 0.00000 -0.00097 -0.00117 2.08341 A2 2.03433 -0.00002 0.00000 -0.00150 -0.00153 2.03280 A3 2.09966 -0.00004 0.00000 -0.00340 -0.00327 2.09639 A4 1.97735 -0.00048 0.00000 0.00336 0.00293 1.98028 A5 1.87801 -0.00003 0.00000 -0.00851 -0.00846 1.86955 A6 1.91171 0.00053 0.00000 0.01446 0.01459 1.92630 A7 1.90641 -0.00003 0.00000 -0.00530 -0.00493 1.90149 A8 1.92181 0.00014 0.00000 0.00129 0.00074 1.92255 A9 1.86467 -0.00012 0.00000 -0.00622 -0.00590 1.85877 A10 1.98348 -0.00042 0.00000 -0.00053 -0.00143 1.98205 A11 1.91111 -0.00024 0.00000 -0.00967 -0.00949 1.90161 A12 1.90758 0.00016 0.00000 0.01053 0.01089 1.91847 A13 1.88291 0.00006 0.00000 -0.00634 -0.00590 1.87701 A14 1.91897 0.00028 0.00000 0.00542 0.00520 1.92417 A15 1.85533 0.00018 0.00000 0.00027 0.00032 1.85565 A16 2.10628 -0.00003 0.00000 -0.00906 -0.00945 2.09684 A17 2.02097 0.00014 0.00000 0.00656 0.00674 2.02771 A18 2.08833 0.00003 0.00000 0.00383 0.00401 2.09234 A19 2.06559 0.00041 0.00000 -0.00018 -0.00038 2.06521 A20 2.10523 -0.00007 0.00000 0.00017 0.00027 2.10550 A21 2.09906 -0.00034 0.00000 0.00091 0.00100 2.10006 A22 2.05952 0.00068 0.00000 0.00327 0.00294 2.06247 A23 2.11134 -0.00018 0.00000 -0.00368 -0.00352 2.10782 A24 2.10009 -0.00050 0.00000 0.00016 0.00030 2.10038 A25 1.70818 -0.00014 0.00000 -0.00018 -0.00280 1.70538 A26 1.79495 0.00023 0.00000 -0.03073 -0.03325 1.76170 A27 1.90355 -0.00011 0.00000 -0.00014 -0.00024 1.90331 A28 2.35050 -0.00003 0.00000 0.00072 0.00077 2.35127 A29 2.02913 0.00014 0.00000 -0.00060 -0.00055 2.02858 A30 1.86279 0.00026 0.00000 0.00376 0.00358 1.86637 A31 2.08516 0.00005 0.00000 0.01067 0.01088 2.09604 A32 2.20766 -0.00001 0.00000 -0.00251 -0.00280 2.20486 A33 1.87226 0.00018 0.00000 -0.00397 -0.00408 1.86818 A34 2.20083 -0.00026 0.00000 0.00077 0.00112 2.20195 A35 2.11444 0.00025 0.00000 -0.00806 -0.00859 2.10585 A36 1.90176 -0.00015 0.00000 0.00100 0.00099 1.90275 A37 2.35350 0.00009 0.00000 -0.00128 -0.00127 2.35223 A38 2.02791 0.00006 0.00000 0.00027 0.00028 2.02818 A39 1.88408 -0.00018 0.00000 0.00002 -0.00011 1.88398 A40 1.73519 0.00032 0.00000 0.05248 0.05025 1.78544 A41 1.90558 0.00014 0.00000 -0.06181 -0.06238 1.84320 D1 -0.65732 0.00056 0.00000 0.03799 0.03792 -0.61940 D2 1.45191 0.00019 0.00000 0.02755 0.02775 1.47966 D3 -2.81044 0.00032 0.00000 0.02310 0.02369 -2.78675 D4 2.86121 0.00024 0.00000 0.05514 0.05494 2.91615 D5 -1.31275 -0.00013 0.00000 0.04470 0.04478 -1.26797 D6 0.70808 0.00000 0.00000 0.04025 0.04072 0.74880 D7 0.58950 -0.00010 0.00000 0.01146 0.01158 0.60108 D8 -2.71900 -0.00016 0.00000 0.00975 0.00974 -2.70926 D9 -2.94333 0.00023 0.00000 -0.00590 -0.00567 -2.94900 D10 0.03136 0.00018 0.00000 -0.00761 -0.00751 0.02385 D11 0.13829 -0.00020 0.00000 -0.06712 -0.06725 0.07103 D12 2.24500 -0.00057 0.00000 -0.08256 -0.08245 2.16255 D13 -2.01236 -0.00040 0.00000 -0.08172 -0.08132 -2.09369 D14 -1.95481 0.00017 0.00000 -0.05481 -0.05502 -2.00983 D15 0.15191 -0.00020 0.00000 -0.07025 -0.07022 0.08169 D16 2.17773 -0.00003 0.00000 -0.06942 -0.06909 2.10864 D17 2.28585 0.00025 0.00000 -0.04489 -0.04543 2.24042 D18 -1.89062 -0.00012 0.00000 -0.06033 -0.06063 -1.95125 D19 0.13520 0.00006 0.00000 -0.05949 -0.05950 0.07570 D20 0.72189 -0.00050 0.00000 -0.07876 -0.07854 0.64335 D21 -1.46365 -0.00036 0.00000 -0.09403 -0.09319 -1.55684 D22 2.75119 -0.00032 0.00000 -0.08478 -0.08431 2.66688 D23 0.45087 -0.00033 0.00000 0.06034 0.06049 0.51136 D24 -3.07876 0.00006 0.00000 0.06501 0.06511 -3.01364 D25 -1.67162 0.00020 0.00000 0.07748 0.07755 -1.59408 D26 1.08193 0.00059 0.00000 0.08215 0.08217 1.16410 D27 2.59528 -0.00020 0.00000 0.07781 0.07771 2.67299 D28 -0.93435 0.00019 0.00000 0.08248 0.08233 -0.85202 D29 1.74498 -0.00033 0.00000 -0.08327 -0.08351 1.66147 D30 -0.44348 -0.00011 0.00000 -0.09364 -0.09303 -0.53651 D31 -2.47714 -0.00043 0.00000 -0.08907 -0.08889 -2.56603 D32 -0.56773 0.00019 0.00000 -0.01381 -0.01386 -0.58159 D33 2.74793 0.00026 0.00000 -0.01975 -0.01978 2.72815 D34 2.97668 -0.00024 0.00000 -0.01910 -0.01910 2.95759 D35 0.00916 -0.00017 0.00000 -0.02504 -0.02502 -0.01586 D36 0.03483 0.00004 0.00000 -0.02273 -0.02279 0.01205 D37 -2.94097 0.00006 0.00000 -0.02065 -0.02058 -2.96155 D38 3.00299 0.00000 0.00000 -0.01689 -0.01696 2.98604 D39 0.02719 0.00002 0.00000 -0.01480 -0.01475 0.01244 D40 0.15955 0.00023 0.00000 0.11131 0.10985 0.26940 D41 -0.56231 0.00062 0.00000 0.13420 0.13461 -0.42771 D42 -0.02408 0.00013 0.00000 0.03015 0.03028 0.00620 D43 2.62916 0.00067 0.00000 0.04984 0.05009 2.67925 D44 3.12384 0.00009 0.00000 0.03366 0.03365 -3.12570 D45 -0.50611 0.00063 0.00000 0.05335 0.05346 -0.45265 D46 0.01475 -0.00009 0.00000 -0.03036 -0.03034 -0.01559 D47 -3.13186 -0.00006 0.00000 -0.03313 -0.03300 3.11832 D48 0.02303 -0.00012 0.00000 -0.01765 -0.01784 0.00519 D49 2.70706 0.00035 0.00000 -0.04527 -0.04555 2.66151 D50 -2.58562 -0.00074 0.00000 -0.04417 -0.04443 -2.63006 D51 0.09840 -0.00027 0.00000 -0.07179 -0.07214 0.02626 D52 2.60294 -0.00083 0.00000 -0.10847 -0.10889 2.49405 D53 -1.13168 -0.00009 0.00000 -0.08148 -0.08183 -1.21351 D54 -0.01489 0.00007 0.00000 -0.00024 -0.00008 -0.01498 D55 3.12112 0.00001 0.00000 -0.00110 -0.00096 3.12016 D56 -2.72626 -0.00021 0.00000 0.02301 0.02280 -2.70345 D57 0.40976 -0.00027 0.00000 0.02215 0.02192 0.43168 D58 1.37121 -0.00031 0.00000 -0.05134 -0.05236 1.31885 D59 -2.28581 0.00017 0.00000 -0.08106 -0.08195 -2.36776 D60 -0.00036 0.00001 0.00000 0.01932 0.01919 0.01883 D61 -3.13754 0.00006 0.00000 0.02001 0.01989 -3.11765 Item Value Threshold Converged? Maximum Force 0.004863 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.247144 0.001800 NO RMS Displacement 0.060840 0.001200 NO Predicted change in Energy=-5.700505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279362 1.359203 0.299215 2 6 0 -2.411986 0.786724 -0.477407 3 6 0 -2.406412 -0.734391 -0.525075 4 6 0 -1.325705 -1.351838 0.293244 5 6 0 -0.851705 -0.702273 1.430096 6 6 0 -0.820559 0.690740 1.431032 7 1 0 -3.389889 -1.116174 -0.132075 8 1 0 -3.361952 1.133491 0.017537 9 1 0 -2.423402 1.205679 -1.517065 10 1 0 -1.104455 2.441342 0.187392 11 1 0 -1.201998 -2.442530 0.192156 12 1 0 -0.366492 -1.269258 2.238428 13 1 0 -0.300680 1.234380 2.233555 14 1 0 -2.335199 -1.083439 -1.589650 15 6 0 1.462460 -1.140253 -0.222822 16 6 0 0.270282 -0.733694 -1.018245 17 6 0 0.257398 0.674706 -1.047622 18 6 0 1.444159 1.137938 -0.277523 19 8 0 2.137591 0.015178 0.217019 20 1 0 -0.130011 -1.400914 -1.785547 21 1 0 -0.176001 1.299370 -1.832588 22 8 0 1.919825 2.228677 -0.004521 23 8 0 1.954363 -2.209115 0.102177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487854 0.000000 3 C 2.516512 1.521872 0.000000 4 C 2.711444 2.519397 1.489569 0.000000 5 C 2.389868 2.879264 2.498168 1.392495 0.000000 6 C 1.392248 2.486764 2.893490 2.392041 1.393362 7 H 3.281437 2.167156 1.125804 2.120682 3.008999 8 H 2.113638 1.125900 2.167134 3.224776 3.415654 9 H 2.152038 1.120956 2.179038 3.320099 3.846592 10 H 1.101872 2.211189 3.505422 3.801102 3.389766 11 H 3.804027 3.512900 2.209700 1.102330 2.164185 12 H 3.391562 3.973269 3.476249 2.170403 1.100138 13 H 2.171422 3.465159 3.990014 3.391756 2.167902 14 H 3.263296 2.177266 1.122597 2.153232 3.385987 15 C 3.746651 4.334673 3.901827 2.843406 2.877381 16 C 2.918444 3.130294 2.721747 2.156219 2.693365 17 C 2.155026 2.731905 3.058511 2.900175 3.043890 18 C 2.792696 3.877262 4.288799 3.767878 3.401960 19 O 3.672701 4.666494 4.664817 3.724105 3.304872 20 H 3.644926 3.421170 2.686083 2.398639 3.368873 21 H 2.401160 2.664386 3.289454 3.587463 3.886934 22 O 3.329120 4.589928 5.269448 4.841717 4.281352 23 O 4.819616 5.326910 4.645924 3.395626 3.450791 6 7 8 9 10 6 C 0.000000 7 H 3.508518 0.000000 8 H 2.941543 2.254808 0.000000 9 H 3.394929 2.871114 1.800303 0.000000 10 H 2.166067 4.240423 2.614501 2.484281 0.000000 11 H 3.390825 2.578995 4.181366 4.209833 4.884849 12 H 2.167869 3.844952 4.436027 4.945697 4.303475 13 H 1.099937 4.545825 3.780516 4.309747 2.507906 14 H 3.816590 1.799435 2.924389 2.291966 4.134814 15 C 3.361538 4.853258 5.338786 4.719998 4.425511 16 C 3.036100 3.785293 4.213353 3.356474 3.663920 17 C 2.702956 4.165114 3.800623 2.772903 2.549688 18 C 2.871949 5.335747 4.815162 4.061906 2.900076 19 O 3.268158 5.652863 5.615638 5.022648 4.049446 20 H 3.898494 3.666313 4.485506 3.482248 4.427749 21 H 3.381878 4.365281 3.687921 2.271375 2.499289 22 O 3.454818 6.276732 5.394171 4.711468 3.037816 23 O 4.227908 5.459893 6.280397 5.783389 5.566900 11 12 13 14 15 11 H 0.000000 12 H 2.502372 0.000000 13 H 4.301088 2.504508 0.000000 14 H 2.511196 4.308656 4.912071 0.000000 15 C 2.994574 3.069114 3.844650 4.036541 0.000000 16 C 2.559844 3.361284 3.843633 2.690233 1.489724 17 C 3.658421 3.868638 3.375027 3.179060 2.329494 18 C 4.476885 3.924673 3.059293 4.575996 2.278921 19 O 4.146541 3.465011 3.390875 4.947409 1.408645 20 H 2.478998 4.033068 4.809063 2.236520 2.246335 21 H 4.376537 4.817396 4.068573 3.224738 3.350770 22 O 5.621801 4.742744 3.305791 5.620318 3.406835 23 O 3.166259 3.291393 4.635261 4.746553 1.220680 16 17 18 19 20 16 C 0.000000 17 C 1.408764 0.000000 18 C 2.330164 1.488637 0.000000 19 O 2.360832 2.359962 1.409259 0.000000 20 H 1.092781 2.236697 3.346329 3.340300 0.000000 21 H 2.235100 1.092799 2.251489 3.347050 2.701085 22 O 3.538964 2.503309 1.220860 2.235192 4.532970 23 O 2.503666 3.538100 3.406941 2.234779 2.925971 21 22 23 21 H 0.000000 22 O 2.932222 0.000000 23 O 4.537756 4.439209 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283151 -1.341325 0.324477 2 6 0 2.409579 -0.775927 -0.466215 3 6 0 2.392488 0.743862 -0.543968 4 6 0 1.309157 1.369336 0.264730 5 6 0 0.842778 0.738910 1.415423 6 6 0 0.822076 -0.654004 1.444011 7 1 0 3.374020 1.140668 -0.161117 8 1 0 3.363305 -1.105737 0.033066 9 1 0 2.421630 -1.215301 -1.497403 10 1 0 1.116090 -2.426739 0.234543 11 1 0 1.177036 2.456860 0.142389 12 1 0 0.355278 1.318170 2.213612 13 1 0 0.308220 -1.185495 2.258463 14 1 0 2.316098 1.071209 -1.615057 15 6 0 -1.478578 1.126813 -0.239920 16 6 0 -0.285305 0.713463 -1.030184 17 6 0 -0.261935 -0.695107 -1.031712 18 6 0 -1.443334 -1.151815 -0.249563 19 8 0 -2.143968 -0.024672 0.224429 20 1 0 0.108128 1.368313 -1.811564 21 1 0 0.174241 -1.331956 -1.805265 22 8 0 -1.910152 -2.240443 0.046189 23 8 0 -1.977694 2.198212 0.065115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2601498 0.8631132 0.6536511 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1250295062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.013496 0.003157 0.000612 Ang= -1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513706169584E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9989 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 0.001169465 0.001734010 -0.002209840 2 6 -0.001569012 -0.000013823 -0.000526652 3 6 -0.001318140 -0.000487036 -0.000566066 4 6 0.001031712 -0.001360777 -0.002525751 5 6 0.000311652 -0.002046428 0.002324894 6 6 0.001116489 0.001566957 0.002687486 7 1 -0.000253411 -0.000184788 0.000120149 8 1 -0.000716894 0.000301440 -0.000156406 9 1 0.000316752 0.000021697 -0.000760351 10 1 -0.000073517 0.000511132 0.000179631 11 1 0.000044070 -0.000151387 -0.000104585 12 1 0.000251011 -0.000382838 0.000393231 13 1 0.000260912 0.000424094 0.000497109 14 1 0.000309947 -0.000223741 0.000085169 15 6 0.000102625 -0.000308955 0.000258019 16 6 -0.000757147 -0.001623264 0.000642739 17 6 -0.000615097 0.001942337 0.000671423 18 6 0.000619572 0.000244605 0.000099995 19 8 0.000193563 0.000158866 -0.000365193 20 1 -0.000382979 0.000163675 -0.000324082 21 1 0.000158061 -0.000150573 -0.000303378 22 8 -0.000137970 -0.000324689 -0.000084170 23 8 -0.000061665 0.000189487 -0.000033372 ------------------------------------------------------------------- Cartesian Forces: Max 0.002687486 RMS 0.000905754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003540065 RMS 0.000640348 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 13 15 16 17 18 19 20 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 --- -0.06214 0.00075 0.00683 0.01095 0.01252 Eigenvalues --- 0.01470 0.01638 0.01761 0.02030 0.02144 Eigenvalues --- 0.02342 0.02576 0.02758 0.02886 0.03322 Eigenvalues --- 0.03918 0.04389 0.04710 0.05002 0.05480 Eigenvalues --- 0.05816 0.07169 0.07397 0.08103 0.08291 Eigenvalues --- 0.12325 0.12667 0.14368 0.14624 0.14705 Eigenvalues --- 0.15713 0.15866 0.16568 0.20056 0.21216 Eigenvalues --- 0.21717 0.24482 0.24929 0.25021 0.25541 Eigenvalues --- 0.28661 0.30864 0.30887 0.31051 0.31184 Eigenvalues --- 0.31372 0.32951 0.33365 0.33445 0.33482 Eigenvalues --- 0.33582 0.33663 0.33935 0.36855 0.40869 Eigenvalues --- 0.41138 0.42974 0.45993 0.47642 0.49156 Eigenvalues --- 0.56979 0.95776 0.96126 Eigenvectors required to have negative eigenvalues: R4 R13 D50 D45 D53 1 -0.54277 -0.53580 0.18663 -0.14088 -0.13779 D49 D43 D7 A40 D1 1 -0.13773 -0.13485 0.12966 -0.12431 -0.12229 RFO step: Lambda0=4.118142482D-05 Lambda=-4.74782150D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05376757 RMS(Int)= 0.00214875 Iteration 2 RMS(Cart)= 0.00278045 RMS(Int)= 0.00049634 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00049632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81164 0.00259 0.00000 0.01037 0.01036 2.82200 R2 2.63097 0.00354 0.00000 0.00425 0.00444 2.63541 R3 2.08224 0.00047 0.00000 0.00195 0.00195 2.08419 R4 4.07241 -0.00017 0.00000 0.03237 0.03356 4.10596 R5 2.87592 0.00144 0.00000 0.00435 0.00436 2.88028 R6 2.12764 0.00063 0.00000 0.00203 0.00203 2.12968 R7 2.11830 0.00069 0.00000 0.00445 0.00447 2.12277 R8 2.81488 0.00167 0.00000 0.00269 0.00260 2.81748 R9 2.12746 0.00033 0.00000 0.00155 0.00155 2.12901 R10 2.12140 -0.00021 0.00000 -0.00128 -0.00171 2.11969 R11 2.63143 0.00299 0.00000 0.00178 0.00179 2.63323 R12 2.08310 0.00016 0.00000 -0.00013 -0.00013 2.08298 R13 4.07466 -0.00035 0.00000 0.02873 0.02861 4.10327 R14 2.63307 0.00335 0.00000 0.01687 0.01709 2.65017 R15 2.07896 0.00060 0.00000 0.00261 0.00261 2.08157 R16 2.07858 0.00070 0.00000 0.00315 0.00315 2.08173 R17 4.29228 0.00000 0.00000 -0.10997 -0.11063 4.18164 R18 4.22641 -0.00054 0.00000 -0.03071 -0.03081 4.19560 R19 2.81517 0.00016 0.00000 0.00089 0.00087 2.81604 R20 2.66195 0.00023 0.00000 0.00191 0.00203 2.66398 R21 2.30675 -0.00020 0.00000 -0.00025 -0.00025 2.30650 R22 2.66218 0.00137 0.00000 -0.00118 -0.00153 2.66065 R23 2.06506 0.00027 0.00000 0.00116 0.00140 2.06645 R24 2.81312 0.00026 0.00000 0.00375 0.00369 2.81681 R25 2.06509 0.00003 0.00000 0.00152 0.00099 2.06608 R26 2.66311 0.00002 0.00000 -0.00050 -0.00041 2.66270 R27 2.30709 -0.00036 0.00000 -0.00091 -0.00091 2.30618 A1 2.08341 0.00005 0.00000 0.01401 0.01323 2.09664 A2 2.03280 0.00002 0.00000 -0.00689 -0.00644 2.02636 A3 2.09639 -0.00011 0.00000 -0.00498 -0.00472 2.09167 A4 1.98028 0.00009 0.00000 0.00505 0.00335 1.98363 A5 1.86955 0.00013 0.00000 0.00832 0.00918 1.87873 A6 1.92630 -0.00007 0.00000 -0.00485 -0.00510 1.92120 A7 1.90149 0.00005 0.00000 0.00352 0.00353 1.90502 A8 1.92255 -0.00016 0.00000 -0.00863 -0.00713 1.91542 A9 1.85877 -0.00004 0.00000 -0.00329 -0.00375 1.85502 A10 1.98205 0.00036 0.00000 0.00172 0.00080 1.98285 A11 1.90161 0.00012 0.00000 0.00423 0.00436 1.90598 A12 1.91847 -0.00011 0.00000 -0.00098 -0.00044 1.91803 A13 1.87701 -0.00003 0.00000 -0.00064 -0.00029 1.87672 A14 1.92417 -0.00031 0.00000 -0.00687 -0.00700 1.91717 A15 1.85565 -0.00004 0.00000 0.00282 0.00288 1.85852 A16 2.09684 0.00022 0.00000 -0.00241 -0.00293 2.09391 A17 2.02771 -0.00016 0.00000 0.00134 0.00162 2.02933 A18 2.09234 -0.00013 0.00000 0.00246 0.00272 2.09506 A19 2.06521 -0.00033 0.00000 -0.00213 -0.00246 2.06275 A20 2.10550 0.00008 0.00000 0.00245 0.00261 2.10811 A21 2.10006 0.00024 0.00000 -0.00039 -0.00021 2.09985 A22 2.06247 -0.00059 0.00000 0.00150 0.00135 2.06382 A23 2.10782 0.00020 0.00000 0.00008 0.00014 2.10796 A24 2.10038 0.00039 0.00000 -0.00080 -0.00069 2.09969 A25 1.70538 0.00013 0.00000 0.05789 0.05638 1.76176 A26 1.76170 -0.00014 0.00000 -0.01784 -0.01989 1.74181 A27 1.90331 -0.00001 0.00000 -0.00090 -0.00100 1.90231 A28 2.35127 0.00004 0.00000 0.00088 0.00093 2.35220 A29 2.02858 -0.00003 0.00000 0.00002 0.00007 2.02865 A30 1.86637 -0.00016 0.00000 0.00097 0.00099 1.86736 A31 2.09604 0.00016 0.00000 0.00806 0.00833 2.10437 A32 2.20486 -0.00012 0.00000 -0.00378 -0.00409 2.20077 A33 1.86818 -0.00013 0.00000 0.00002 0.00018 1.86836 A34 2.20195 -0.00021 0.00000 0.00313 0.00210 2.20405 A35 2.10585 0.00020 0.00000 -0.00704 -0.00625 2.09960 A36 1.90275 -0.00001 0.00000 -0.00085 -0.00105 1.90170 A37 2.35223 0.00001 0.00000 -0.00067 -0.00061 2.35162 A38 2.02818 0.00000 0.00000 0.00144 0.00149 2.02968 A39 1.88398 0.00031 0.00000 0.00104 0.00104 1.88502 A40 1.78544 0.00032 0.00000 0.06051 0.05981 1.84525 A41 1.84320 0.00000 0.00000 -0.01984 -0.02208 1.82112 D1 -0.61940 -0.00016 0.00000 0.08359 0.08366 -0.53574 D2 1.47966 0.00005 0.00000 0.09674 0.09653 1.57619 D3 -2.78675 0.00004 0.00000 0.09498 0.09453 -2.69223 D4 2.91615 -0.00002 0.00000 0.07919 0.07934 2.99549 D5 -1.26797 0.00018 0.00000 0.09235 0.09220 -1.17577 D6 0.74880 0.00018 0.00000 0.09059 0.09020 0.83900 D7 0.60108 0.00004 0.00000 -0.02301 -0.02335 0.57773 D8 -2.70926 0.00004 0.00000 -0.01790 -0.01798 -2.72724 D9 -2.94900 -0.00007 0.00000 -0.01867 -0.01905 -2.96805 D10 0.02385 -0.00007 0.00000 -0.01356 -0.01368 0.01017 D11 0.07103 -0.00015 0.00000 -0.09744 -0.09725 -0.02622 D12 2.16255 0.00012 0.00000 -0.09418 -0.09404 2.06852 D13 -2.09369 0.00008 0.00000 -0.08892 -0.08831 -2.18200 D14 -2.00983 -0.00041 0.00000 -0.11358 -0.11351 -2.12334 D15 0.08169 -0.00013 0.00000 -0.11032 -0.11030 -0.02861 D16 2.10864 -0.00017 0.00000 -0.10506 -0.10458 2.00406 D17 2.24042 -0.00030 0.00000 -0.10677 -0.10700 2.13342 D18 -1.95125 -0.00002 0.00000 -0.10352 -0.10379 -2.05504 D19 0.07570 -0.00006 0.00000 -0.09826 -0.09806 -0.02237 D20 0.64335 -0.00012 0.00000 -0.07387 -0.07511 0.56824 D21 -1.55684 -0.00007 0.00000 -0.07060 -0.07064 -1.62748 D22 2.66688 -0.00002 0.00000 -0.06833 -0.06895 2.59793 D23 0.51136 0.00048 0.00000 0.06457 0.06436 0.57572 D24 -3.01364 0.00026 0.00000 0.06899 0.06895 -2.94469 D25 -1.59408 0.00012 0.00000 0.05862 0.05857 -1.53551 D26 1.16410 -0.00010 0.00000 0.06304 0.06316 1.22726 D27 2.67299 0.00036 0.00000 0.05924 0.05899 2.73198 D28 -0.85202 0.00014 0.00000 0.06366 0.06358 -0.78844 D29 1.66147 -0.00004 0.00000 -0.07715 -0.07748 1.58399 D30 -0.53651 -0.00020 0.00000 -0.07375 -0.07322 -0.60973 D31 -2.56603 0.00002 0.00000 -0.07106 -0.07090 -2.63693 D32 -0.58159 -0.00019 0.00000 -0.00205 -0.00177 -0.58336 D33 2.72815 -0.00017 0.00000 -0.00151 -0.00133 2.72682 D34 2.95759 0.00004 0.00000 -0.00634 -0.00623 2.95135 D35 -0.01586 0.00006 0.00000 -0.00579 -0.00580 -0.02165 D36 0.01205 -0.00005 0.00000 -0.01835 -0.01825 -0.00620 D37 -2.96155 -0.00003 0.00000 -0.02352 -0.02367 -2.98522 D38 2.98604 -0.00009 0.00000 -0.01860 -0.01840 2.96763 D39 0.01244 -0.00007 0.00000 -0.02378 -0.02383 -0.01139 D40 0.26940 -0.00025 0.00000 0.11617 0.11680 0.38620 D41 -0.42771 -0.00029 0.00000 0.09655 0.09721 -0.33050 D42 0.00620 -0.00014 0.00000 -0.00091 -0.00100 0.00520 D43 2.67925 -0.00041 0.00000 0.00743 0.00739 2.68664 D44 -3.12570 0.00010 0.00000 -0.00191 -0.00194 -3.12764 D45 -0.45265 -0.00017 0.00000 0.00644 0.00644 -0.44621 D46 -0.01559 0.00012 0.00000 0.00933 0.00934 -0.00625 D47 3.11832 -0.00007 0.00000 0.01012 0.01009 3.12841 D48 0.00519 0.00009 0.00000 -0.00741 -0.00727 -0.00208 D49 2.66151 -0.00014 0.00000 -0.01778 -0.01747 2.64405 D50 -2.63006 0.00030 0.00000 -0.02068 -0.02070 -2.65076 D51 0.02626 0.00006 0.00000 -0.03105 -0.03089 -0.00463 D52 2.49405 0.00022 0.00000 -0.07134 -0.07078 2.42327 D53 -1.21351 -0.00010 0.00000 -0.05891 -0.05823 -1.27174 D54 -0.01498 -0.00002 0.00000 0.01343 0.01329 -0.00168 D55 3.12016 -0.00016 0.00000 -0.00230 -0.00245 3.11771 D56 -2.70345 0.00033 0.00000 0.01986 0.02011 -2.68335 D57 0.43168 0.00019 0.00000 0.00414 0.00437 0.43605 D58 1.31885 -0.00023 0.00000 -0.09301 -0.09281 1.22603 D59 -2.36776 -0.00060 0.00000 -0.10240 -0.10222 -2.46998 D60 0.01883 -0.00006 0.00000 -0.01396 -0.01388 0.00495 D61 -3.11765 0.00005 0.00000 -0.00151 -0.00141 -3.11906 Item Value Threshold Converged? Maximum Force 0.003540 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.237934 0.001800 NO RMS Displacement 0.053804 0.001200 NO Predicted change in Energy=-2.752972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308872 1.363920 0.308532 2 6 0 -2.403648 0.766021 -0.512464 3 6 0 -2.419448 -0.757960 -0.493831 4 6 0 -1.317134 -1.356719 0.311968 5 6 0 -0.847872 -0.698652 1.447057 6 6 0 -0.847187 0.703756 1.446923 7 1 0 -3.393529 -1.113113 -0.053019 8 1 0 -3.382776 1.150849 -0.108372 9 1 0 -2.334681 1.131903 -1.572289 10 1 0 -1.169383 2.453662 0.211544 11 1 0 -1.167601 -2.443317 0.202747 12 1 0 -0.343419 -1.254778 2.253032 13 1 0 -0.351315 1.259436 2.258624 14 1 0 -2.382085 -1.152936 -1.543017 15 6 0 1.456586 -1.149862 -0.268204 16 6 0 0.257987 -0.697549 -1.029405 17 6 0 0.275870 0.710288 -1.026512 18 6 0 1.483919 1.130439 -0.261038 19 8 0 2.167242 -0.019053 0.182956 20 1 0 -0.184322 -1.334618 -1.800309 21 1 0 -0.145360 1.364266 -1.794775 22 8 0 1.987303 2.203933 0.027992 23 8 0 1.929996 -2.236367 0.023570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493336 0.000000 3 C 2.525775 1.524177 0.000000 4 C 2.720654 2.523138 1.490946 0.000000 5 C 2.400617 2.899212 2.498082 1.393444 0.000000 6 C 1.394598 2.503128 2.893985 2.398860 1.402408 7 H 3.257638 2.173039 1.126625 2.122258 2.983685 8 H 2.126096 1.126976 2.172586 3.275891 3.502249 9 H 2.154902 1.123323 2.177577 3.283149 3.831186 10 H 1.102906 2.212630 3.517774 3.814567 3.401021 11 H 3.811325 3.512718 2.211960 1.102263 2.166655 12 H 3.401581 3.997017 3.478790 2.173992 1.101519 13 H 2.175015 3.483455 3.990372 3.400962 2.176998 14 H 3.303723 2.178280 1.121692 2.148632 3.391273 15 C 3.781466 4.316443 3.902324 2.841287 2.907961 16 C 2.914581 3.081163 2.731144 2.171357 2.712157 17 C 2.172783 2.728950 3.115163 2.932867 3.060466 18 C 2.859826 3.912697 4.342409 3.789484 3.420587 19 O 3.743228 4.689668 4.694864 3.734550 3.339269 20 H 3.604710 3.316118 2.652396 2.396970 3.374928 21 H 2.403677 2.664973 3.371613 3.635268 3.906230 22 O 3.413077 4.651896 5.335219 4.866024 4.298484 23 O 4.851138 5.299258 4.622884 3.376508 3.479574 6 7 8 9 10 6 C 0.000000 7 H 3.469106 0.000000 8 H 3.007998 2.264664 0.000000 9 H 3.392874 2.910230 1.800532 0.000000 10 H 2.166136 4.211734 2.588200 2.507394 0.000000 11 H 3.399221 2.605689 4.233417 4.158729 4.896987 12 H 2.177027 3.826370 4.538828 4.928940 4.313052 13 H 1.101602 4.497527 3.847625 4.315773 2.507179 14 H 3.839657 1.801305 2.892579 2.285519 4.190070 15 C 3.418323 4.855025 5.360806 4.613112 4.484558 16 C 3.052420 3.802577 4.185694 3.219247 3.675252 17 C 2.716465 4.211528 3.797732 2.700113 2.580871 18 C 2.921171 5.372737 4.869132 4.037461 3.002377 19 O 3.347663 5.672286 5.679458 4.967182 4.153096 20 H 3.890871 3.660751 4.389796 3.280209 4.401019 21 H 3.381929 4.440915 3.656551 2.212831 2.502144 22 O 3.506883 6.321607 5.474060 4.731775 3.171865 23 O 4.287540 5.441276 6.302078 5.663875 5.624754 11 12 13 14 15 11 H 0.000000 12 H 2.509098 0.000000 13 H 4.313158 2.514233 0.000000 14 H 2.487518 4.310049 4.939236 0.000000 15 C 2.963305 3.099622 3.931677 4.044818 0.000000 16 C 2.568697 3.383280 3.874555 2.727848 1.490186 17 C 3.679661 3.873036 3.389254 3.286808 2.330082 18 C 4.474080 3.917776 3.119843 4.669397 2.280477 19 O 4.122938 3.480754 3.505148 4.996104 1.409718 20 H 2.491642 4.057248 4.819953 2.220218 2.252568 21 H 4.419587 4.825283 4.059982 3.376778 3.349252 22 O 5.619688 4.727129 3.367035 5.729590 3.408422 23 O 3.109669 3.332032 4.735028 4.714028 1.220550 16 17 18 19 20 16 C 0.000000 17 C 1.407954 0.000000 18 C 2.331275 1.490591 0.000000 19 O 2.361235 2.360517 1.409040 0.000000 20 H 1.093520 2.234319 3.350955 3.345729 0.000000 21 H 2.235970 1.093321 2.249795 3.342622 2.699171 22 O 3.539382 2.504388 1.220378 2.235635 4.536518 23 O 2.504462 3.538585 3.408133 2.235658 2.934285 21 22 23 21 H 0.000000 22 O 2.928443 0.000000 23 O 4.536302 4.440672 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307556 -1.369582 0.298327 2 6 0 2.392863 -0.775062 -0.537559 3 6 0 2.412510 0.748895 -0.520618 4 6 0 1.322296 1.351031 0.299006 5 6 0 0.866430 0.695151 1.440801 6 6 0 0.862426 -0.707250 1.442040 7 1 0 3.393135 1.102146 -0.092983 8 1 0 3.376302 -1.161835 -0.145987 9 1 0 2.309116 -1.141777 -1.596030 10 1 0 1.164228 -2.459081 0.204240 11 1 0 1.173911 2.437878 0.190700 12 1 0 0.373924 1.253234 2.252789 13 1 0 0.375947 -1.260985 2.260724 14 1 0 2.362303 1.142970 -1.569607 15 6 0 -1.459287 1.150223 -0.244485 16 6 0 -0.271864 0.694345 -1.020922 17 6 0 -0.293037 -0.713443 -1.016424 18 6 0 -1.491917 -1.129999 -0.234741 19 8 0 -2.166628 0.021533 0.217070 20 1 0 0.161786 1.329634 -1.798188 21 1 0 0.116517 -1.369143 -1.789517 22 8 0 -1.993998 -2.202021 0.061920 23 8 0 -1.926253 2.238125 0.052424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2548999 0.8509348 0.6467938 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9004835113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.004769 -0.003126 0.007693 Ang= -1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514151099959E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 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 -0.001601703 -0.002452740 0.003605759 2 6 0.001229270 -0.000084529 0.000806303 3 6 0.000866498 0.000866112 0.000675393 4 6 -0.000389215 0.001937678 0.003470016 5 6 -0.000608043 0.002531910 -0.002580227 6 6 -0.001545384 -0.001734896 -0.003379717 7 1 0.000456724 0.000271632 -0.000030327 8 1 0.000873178 -0.000341193 0.000148325 9 1 0.000062892 0.000073917 0.000587535 10 1 0.000445305 -0.000730680 -0.000476644 11 1 0.000044809 0.000095167 0.000052229 12 1 -0.000308092 0.000574550 -0.000625733 13 1 -0.000163717 -0.000586115 -0.000881201 14 1 -0.000358036 -0.000044455 -0.000558853 15 6 -0.000767135 0.000728077 0.000277825 16 6 0.002308688 0.001864088 -0.001439337 17 6 0.001026627 -0.001883907 -0.000135557 18 6 -0.000757891 -0.000975259 -0.000835430 19 8 -0.000474595 -0.000286947 0.000021446 20 1 0.000143587 0.000115271 0.000527550 21 1 -0.000293057 -0.000139806 0.000601868 22 8 -0.000170394 -0.000122852 0.000333659 23 8 -0.000020316 0.000324978 -0.000164879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003605759 RMS 0.001186430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004862453 RMS 0.000850207 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 7 8 11 12 13 15 16 17 18 19 20 21 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 --- -0.06660 0.00090 0.00657 0.00992 0.01214 Eigenvalues --- 0.01377 0.01490 0.01730 0.02022 0.02148 Eigenvalues --- 0.02297 0.02394 0.02604 0.02863 0.03298 Eigenvalues --- 0.03905 0.04320 0.04586 0.04913 0.05486 Eigenvalues --- 0.05793 0.07209 0.07406 0.07966 0.08289 Eigenvalues --- 0.12375 0.12558 0.14369 0.14547 0.14729 Eigenvalues --- 0.15724 0.15881 0.16535 0.20089 0.21200 Eigenvalues --- 0.21724 0.24484 0.24918 0.25016 0.25501 Eigenvalues --- 0.28683 0.30865 0.30888 0.31122 0.31184 Eigenvalues --- 0.31383 0.33092 0.33328 0.33442 0.33454 Eigenvalues --- 0.33580 0.33673 0.33981 0.36930 0.40922 Eigenvalues --- 0.41229 0.42978 0.46164 0.47705 0.49219 Eigenvalues --- 0.58522 0.95777 0.96100 Eigenvectors required to have negative eigenvalues: R4 R13 D50 D7 D1 1 0.54970 0.53434 -0.16799 -0.13600 0.13383 D43 D53 D49 D45 A40 1 0.13244 0.13208 0.13073 0.13024 0.13016 RFO step: Lambda0=6.877354208D-05 Lambda=-2.52349383D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01401770 RMS(Int)= 0.00008239 Iteration 2 RMS(Cart)= 0.00010198 RMS(Int)= 0.00002273 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82200 -0.00294 0.00000 -0.00597 -0.00597 2.81603 R2 2.63541 -0.00486 0.00000 -0.00313 -0.00312 2.63229 R3 2.08419 -0.00062 0.00000 -0.00129 -0.00129 2.08290 R4 4.10596 0.00039 0.00000 -0.02409 -0.02402 4.08194 R5 2.88028 -0.00189 0.00000 -0.00272 -0.00271 2.87757 R6 2.12968 -0.00082 0.00000 -0.00188 -0.00188 2.12779 R7 2.12277 -0.00067 0.00000 -0.00149 -0.00148 2.12129 R8 2.81748 -0.00124 0.00000 -0.00075 -0.00076 2.81672 R9 2.12901 -0.00049 0.00000 -0.00092 -0.00092 2.12809 R10 2.11969 0.00092 0.00000 0.00200 0.00198 2.12168 R11 2.63323 -0.00368 0.00000 -0.00073 -0.00074 2.63249 R12 2.08298 -0.00009 0.00000 0.00016 0.00016 2.08313 R13 4.10327 0.00041 0.00000 -0.01805 -0.01810 4.08517 R14 2.65017 -0.00438 0.00000 -0.01148 -0.01147 2.63869 R15 2.08157 -0.00089 0.00000 -0.00190 -0.00190 2.07967 R16 2.08173 -0.00102 0.00000 -0.00213 -0.00213 2.07960 R17 4.18164 -0.00017 0.00000 0.04319 0.04315 4.22480 R18 4.19560 0.00060 0.00000 0.02967 0.02969 4.22530 R19 2.81604 -0.00093 0.00000 -0.00338 -0.00338 2.81266 R20 2.66398 -0.00104 0.00000 -0.00213 -0.00213 2.66185 R21 2.30650 -0.00034 0.00000 -0.00019 -0.00019 2.30631 R22 2.66065 -0.00198 0.00000 0.00090 0.00088 2.66153 R23 2.06645 -0.00058 0.00000 -0.00167 -0.00165 2.06481 R24 2.81681 -0.00114 0.00000 -0.00312 -0.00312 2.81368 R25 2.06608 -0.00024 0.00000 -0.00096 -0.00100 2.06507 R26 2.66270 -0.00062 0.00000 -0.00104 -0.00103 2.66167 R27 2.30618 -0.00010 0.00000 0.00013 0.00013 2.30631 A1 2.09664 0.00033 0.00000 -0.00245 -0.00249 2.09415 A2 2.02636 -0.00016 0.00000 0.00211 0.00213 2.02849 A3 2.09167 -0.00005 0.00000 0.00145 0.00146 2.09313 A4 1.98363 -0.00025 0.00000 -0.00129 -0.00135 1.98228 A5 1.87873 -0.00013 0.00000 -0.00258 -0.00255 1.87618 A6 1.92120 -0.00009 0.00000 0.00049 0.00048 1.92168 A7 1.90502 0.00011 0.00000 0.00034 0.00032 1.90534 A8 1.91542 0.00032 0.00000 0.00145 0.00153 1.91695 A9 1.85502 0.00006 0.00000 0.00172 0.00169 1.85671 A10 1.98285 -0.00076 0.00000 -0.00135 -0.00135 1.98150 A11 1.90598 -0.00004 0.00000 -0.00117 -0.00117 1.90480 A12 1.91803 -0.00001 0.00000 -0.00046 -0.00046 1.91758 A13 1.87672 0.00014 0.00000 -0.00133 -0.00133 1.87538 A14 1.91717 0.00067 0.00000 0.00534 0.00533 1.92250 A15 1.85852 0.00005 0.00000 -0.00112 -0.00110 1.85742 A16 2.09391 -0.00010 0.00000 -0.00199 -0.00199 2.09192 A17 2.02933 0.00011 0.00000 0.00084 0.00083 2.03017 A18 2.09506 0.00009 0.00000 -0.00106 -0.00106 2.09401 A19 2.06275 0.00029 0.00000 0.00042 0.00041 2.06315 A20 2.10811 -0.00003 0.00000 -0.00117 -0.00116 2.10695 A21 2.09985 -0.00029 0.00000 0.00055 0.00056 2.10041 A22 2.06382 0.00068 0.00000 -0.00014 -0.00015 2.06367 A23 2.10796 -0.00027 0.00000 -0.00163 -0.00164 2.10632 A24 2.09969 -0.00043 0.00000 0.00064 0.00063 2.10032 A25 1.76176 -0.00038 0.00000 -0.01480 -0.01479 1.74697 A26 1.74181 0.00047 0.00000 -0.00286 -0.00291 1.73890 A27 1.90231 0.00016 0.00000 0.00083 0.00082 1.90313 A28 2.35220 -0.00002 0.00000 -0.00004 -0.00004 2.35216 A29 2.02865 -0.00014 0.00000 -0.00078 -0.00078 2.02787 A30 1.86736 0.00018 0.00000 0.00043 0.00042 1.86779 A31 2.10437 -0.00014 0.00000 0.00042 0.00042 2.10479 A32 2.20077 0.00028 0.00000 0.00090 0.00090 2.20167 A33 1.86836 -0.00004 0.00000 -0.00176 -0.00175 1.86661 A34 2.20405 0.00006 0.00000 -0.00032 -0.00038 2.20367 A35 2.09960 0.00008 0.00000 0.00089 0.00092 2.10052 A36 1.90170 0.00027 0.00000 0.00177 0.00175 1.90345 A37 2.35162 -0.00002 0.00000 0.00005 0.00004 2.35166 A38 2.02968 -0.00024 0.00000 -0.00166 -0.00166 2.02801 A39 1.88502 -0.00056 0.00000 -0.00130 -0.00130 1.88372 A40 1.84525 -0.00052 0.00000 -0.01453 -0.01450 1.83075 A41 1.82112 0.00037 0.00000 -0.00513 -0.00520 1.81592 D1 -0.53574 0.00011 0.00000 -0.01683 -0.01683 -0.55257 D2 1.57619 -0.00001 0.00000 -0.01904 -0.01906 1.55713 D3 -2.69223 -0.00006 0.00000 -0.01818 -0.01822 -2.71045 D4 2.99549 -0.00022 0.00000 -0.02022 -0.02020 2.97529 D5 -1.17577 -0.00033 0.00000 -0.02242 -0.02243 -1.19820 D6 0.83900 -0.00039 0.00000 -0.02156 -0.02159 0.81741 D7 0.57773 0.00005 0.00000 0.00950 0.00949 0.58722 D8 -2.72724 -0.00017 0.00000 0.00170 0.00171 -2.72553 D9 -2.96805 0.00036 0.00000 0.01311 0.01309 -2.95495 D10 0.01017 0.00014 0.00000 0.00532 0.00531 0.01548 D11 -0.02622 0.00017 0.00000 0.01325 0.01326 -0.01295 D12 2.06852 -0.00018 0.00000 0.00986 0.00987 2.07838 D13 -2.18200 -0.00015 0.00000 0.00758 0.00760 -2.17439 D14 -2.12334 0.00043 0.00000 0.01715 0.01716 -2.10618 D15 -0.02861 0.00008 0.00000 0.01376 0.01376 -0.01485 D16 2.00406 0.00011 0.00000 0.01148 0.01150 2.01556 D17 2.13342 0.00012 0.00000 0.01407 0.01408 2.14750 D18 -2.05504 -0.00023 0.00000 0.01068 0.01068 -2.04435 D19 -0.02237 -0.00020 0.00000 0.00840 0.00842 -0.01394 D20 0.56824 0.00017 0.00000 0.00713 0.00707 0.57531 D21 -1.62748 0.00032 0.00000 0.00740 0.00737 -1.62011 D22 2.59793 0.00000 0.00000 0.00528 0.00524 2.60317 D23 0.57572 -0.00053 0.00000 -0.00429 -0.00431 0.57141 D24 -2.94469 -0.00023 0.00000 -0.01065 -0.01065 -2.95535 D25 -1.53551 -0.00009 0.00000 -0.00104 -0.00106 -1.53657 D26 1.22726 0.00021 0.00000 -0.00740 -0.00740 1.21986 D27 2.73198 -0.00058 0.00000 -0.00178 -0.00180 2.73017 D28 -0.78844 -0.00027 0.00000 -0.00814 -0.00815 -0.79659 D29 1.58399 0.00001 0.00000 0.01175 0.01174 1.59574 D30 -0.60973 0.00051 0.00000 0.01002 0.01001 -0.59972 D31 -2.63693 -0.00001 0.00000 0.00948 0.00948 -2.62745 D32 -0.58336 0.00008 0.00000 -0.00469 -0.00468 -0.58804 D33 2.72682 0.00028 0.00000 -0.00343 -0.00342 2.72339 D34 2.95135 -0.00024 0.00000 0.00151 0.00150 2.95285 D35 -0.02165 -0.00004 0.00000 0.00276 0.00276 -0.01890 D36 -0.00620 0.00014 0.00000 0.00225 0.00226 -0.00394 D37 -2.98522 0.00034 0.00000 0.01023 0.01023 -2.97499 D38 2.96763 -0.00004 0.00000 0.00083 0.00084 2.96847 D39 -0.01139 0.00016 0.00000 0.00881 0.00881 -0.00258 D40 0.38620 0.00084 0.00000 -0.01275 -0.01269 0.37351 D41 -0.33050 0.00095 0.00000 -0.00373 -0.00370 -0.33420 D42 0.00520 -0.00007 0.00000 0.00153 0.00153 0.00673 D43 2.68664 0.00063 0.00000 0.00514 0.00514 2.69177 D44 -3.12764 -0.00020 0.00000 0.00069 0.00069 -3.12695 D45 -0.44621 0.00050 0.00000 0.00430 0.00430 -0.44190 D46 -0.00625 0.00001 0.00000 -0.00515 -0.00515 -0.01140 D47 3.12841 0.00011 0.00000 -0.00448 -0.00448 3.12393 D48 -0.00208 0.00010 0.00000 0.00251 0.00252 0.00043 D49 2.64405 0.00031 0.00000 0.00023 0.00025 2.64429 D50 -2.65076 -0.00051 0.00000 -0.00118 -0.00118 -2.65195 D51 -0.00463 -0.00030 0.00000 -0.00346 -0.00345 -0.00809 D52 2.42327 -0.00066 0.00000 -0.00284 -0.00282 2.42045 D53 -1.27174 0.00013 0.00000 0.00134 0.00136 -1.27038 D54 -0.00168 -0.00010 0.00000 -0.00577 -0.00578 -0.00746 D55 3.11771 0.00030 0.00000 0.00358 0.00357 3.12128 D56 -2.68335 -0.00029 0.00000 -0.00331 -0.00329 -2.68664 D57 0.43605 0.00011 0.00000 0.00604 0.00606 0.44211 D58 1.22603 0.00030 0.00000 0.02012 0.02015 1.24618 D59 -2.46998 0.00051 0.00000 0.01686 0.01688 -2.45311 D60 0.00495 0.00005 0.00000 0.00672 0.00672 0.01167 D61 -3.11906 -0.00026 0.00000 -0.00071 -0.00069 -3.11975 Item Value Threshold Converged? Maximum Force 0.004862 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.048597 0.001800 NO RMS Displacement 0.014030 0.001200 NO Predicted change in Energy=-9.301305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303440 1.362400 0.298602 2 6 0 -2.406628 0.767056 -0.507108 3 6 0 -2.415871 -0.755618 -0.495786 4 6 0 -1.308863 -1.351518 0.304938 5 6 0 -0.839098 -0.691108 1.437975 6 6 0 -0.838693 0.705225 1.435457 7 1 0 -3.385921 -1.115626 -0.051281 8 1 0 -3.378328 1.145833 -0.082655 9 1 0 -2.356492 1.139764 -1.564781 10 1 0 -1.154359 2.449298 0.192178 11 1 0 -1.159722 -2.438630 0.199544 12 1 0 -0.333397 -1.245782 2.242793 13 1 0 -0.334735 1.262402 2.239588 14 1 0 -2.385076 -1.145236 -1.548306 15 6 0 1.447896 -1.152470 -0.260888 16 6 0 0.258742 -0.702782 -1.034854 17 6 0 0.270399 0.705571 -1.027112 18 6 0 1.467947 1.125453 -0.248323 19 8 0 2.147256 -0.022051 0.205137 20 1 0 -0.173111 -1.339470 -1.810748 21 1 0 -0.143950 1.359621 -1.798294 22 8 0 1.963539 2.199249 0.053074 23 8 0 1.922177 -2.238029 0.032559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490177 0.000000 3 C 2.520824 1.522744 0.000000 4 C 2.713930 2.520488 1.490544 0.000000 5 C 2.393884 2.892532 2.495958 1.393052 0.000000 6 C 1.392949 2.497159 2.889853 2.393601 1.396336 7 H 3.255727 2.170549 1.126138 2.120544 2.980672 8 H 2.120711 1.125980 2.170832 3.266446 3.483440 9 H 2.151902 1.122541 2.176867 3.286314 3.830290 10 H 1.102224 2.210682 3.512292 3.805625 3.393162 11 H 3.805036 3.511489 2.212222 1.102345 2.165721 12 H 3.394624 3.988954 3.475165 2.172095 1.100513 13 H 2.171593 3.475982 3.985700 3.394757 2.170983 14 H 3.296854 2.177480 1.122743 2.152975 3.393252 15 C 3.769277 4.313069 3.891191 2.821259 2.886059 16 C 2.912644 3.089197 2.728909 2.161779 2.705601 17 C 2.160071 2.727757 3.103776 2.915482 3.042754 18 C 2.834759 3.899712 4.322466 3.761935 3.386142 19 O 3.719239 4.676306 4.674563 3.704349 3.299369 20 H 3.609308 3.335495 2.664579 2.401292 3.379070 21 H 2.396121 2.671705 3.366362 3.623656 3.893862 22 O 3.381383 4.632854 5.311470 4.835286 4.257569 23 O 4.841330 5.297201 4.614690 3.361505 3.463062 6 7 8 9 10 6 C 0.000000 7 H 3.466159 0.000000 8 H 2.991412 2.261689 0.000000 9 H 3.390275 2.904684 1.800245 0.000000 10 H 2.164989 4.212817 2.592410 2.499382 0.000000 11 H 3.393283 2.601772 4.224952 4.165334 4.887937 12 H 2.171070 3.820683 4.516540 4.927612 4.304952 13 H 1.100476 4.495869 3.830125 4.309961 2.504474 14 H 3.836451 1.801015 2.895458 2.285238 4.179070 15 C 3.399575 4.838500 5.348495 4.629022 4.466513 16 C 3.047833 3.797556 4.189551 3.242722 3.665798 17 C 2.700802 4.199724 3.794606 2.716278 2.560700 18 C 2.886571 5.349888 4.849148 4.044700 2.970370 19 O 3.310363 5.646034 5.654984 4.976562 4.124123 20 H 3.893793 3.669874 4.408678 3.312741 4.396513 21 H 3.371654 4.437261 3.667468 2.235667 2.484010 22 O 3.463465 6.294125 5.446434 4.733141 3.131000 23 O 4.272385 5.426116 6.289606 5.680492 5.609063 11 12 13 14 15 11 H 0.000000 12 H 2.506106 0.000000 13 H 4.305813 2.508187 0.000000 14 H 2.495865 4.311836 4.934447 0.000000 15 C 2.943786 3.074107 3.906630 4.043412 0.000000 16 C 2.559091 3.374677 3.864729 2.729318 1.488398 17 C 3.665505 3.855467 3.368616 3.278518 2.329359 18 C 4.450609 3.882429 3.075405 4.657443 2.278046 19 O 4.095850 3.435578 3.456744 4.987799 1.408592 20 H 2.494559 4.057790 4.816750 2.235932 2.250489 21 H 4.410200 4.811902 4.043555 3.370378 3.347864 22 O 5.593401 4.683911 3.307655 5.714932 3.405654 23 O 3.092932 3.310182 4.713560 4.716542 1.220448 16 17 18 19 20 16 C 0.000000 17 C 1.408422 0.000000 18 C 2.328787 1.488937 0.000000 19 O 2.359546 2.360183 1.408493 0.000000 20 H 1.092649 2.234498 3.348148 3.344173 0.000000 21 H 2.235734 1.092789 2.248434 3.342510 2.699278 22 O 3.537188 2.502918 1.220446 2.234065 4.534494 23 O 2.502673 3.537804 3.405618 2.234056 2.931796 21 22 23 21 H 0.000000 22 O 2.928147 0.000000 23 O 4.534754 4.437518 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306760 -1.360111 0.288128 2 6 0 2.402108 -0.755371 -0.521274 3 6 0 2.403077 0.767270 -0.503639 4 6 0 1.297358 1.353746 0.305778 5 6 0 0.837618 0.686068 1.438667 6 6 0 0.844844 -0.710225 1.430314 7 1 0 3.373634 1.130760 -0.063092 8 1 0 3.378247 -1.130557 -0.103876 9 1 0 2.348046 -1.123958 -1.580197 10 1 0 1.163035 -2.447361 0.178001 11 1 0 1.141674 2.440450 0.205768 12 1 0 0.333436 1.234608 2.248625 13 1 0 0.348490 -1.273497 2.234928 14 1 0 2.364210 1.161077 -1.554332 15 6 0 -1.461419 1.141890 -0.245374 16 6 0 -0.274207 0.701964 -1.027883 17 6 0 -0.278107 -0.706452 -1.025963 18 6 0 -1.468925 -1.136141 -0.242218 19 8 0 -2.151937 0.005718 0.219846 20 1 0 0.149769 1.344231 -1.803524 21 1 0 0.135458 -1.355008 -1.802189 22 8 0 -1.956921 -2.213887 0.057468 23 8 0 -1.939974 2.223598 0.055270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2589916 0.8593084 0.6516538 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7744764198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002196 0.002313 -0.003970 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514938859237E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9989 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 0.000124577 0.000244746 -0.000260846 2 6 -0.000219601 0.000019612 -0.000324728 3 6 -0.000046876 -0.000209169 -0.000148471 4 6 -0.000006136 -0.000153931 -0.000535254 5 6 -0.000044430 -0.000600006 0.000316366 6 6 0.000176095 0.000476163 0.000418563 7 1 0.000017025 0.000049219 0.000014555 8 1 -0.000054205 -0.000106362 0.000113260 9 1 0.000073027 0.000165240 0.000013290 10 1 0.000049343 0.000141978 -0.000065116 11 1 -0.000081258 -0.000027464 0.000008495 12 1 0.000003243 -0.000071099 0.000121207 13 1 0.000036436 0.000078840 0.000165001 14 1 0.000080138 -0.000057120 0.000227177 15 6 0.000152758 -0.000361023 0.000133347 16 6 -0.000648913 -0.000276071 0.000012610 17 6 -0.000301563 0.000459736 -0.000180076 18 6 0.000247830 0.000439280 0.000022682 19 8 0.000335789 0.000044687 0.000113867 20 1 -0.000017533 -0.000095796 -0.000149188 21 1 -0.000148077 -0.000077113 -0.000245970 22 8 0.000085878 0.000427413 0.000180854 23 8 0.000186454 -0.000511759 0.000048374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648913 RMS 0.000235039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000763366 RMS 0.000191307 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 11 12 13 15 16 17 18 19 20 21 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 --- -0.06745 -0.00049 0.00584 0.01043 0.01065 Eigenvalues --- 0.01446 0.01461 0.01817 0.02025 0.02149 Eigenvalues --- 0.02282 0.02399 0.02599 0.02946 0.03297 Eigenvalues --- 0.03898 0.04412 0.04612 0.04912 0.05474 Eigenvalues --- 0.05825 0.07198 0.07404 0.08022 0.08295 Eigenvalues --- 0.12391 0.12512 0.14331 0.14540 0.14714 Eigenvalues --- 0.15709 0.15880 0.16529 0.20064 0.21224 Eigenvalues --- 0.21741 0.24543 0.24917 0.25034 0.25493 Eigenvalues --- 0.28699 0.30867 0.30889 0.31114 0.31197 Eigenvalues --- 0.31380 0.33349 0.33378 0.33459 0.33508 Eigenvalues --- 0.33584 0.33682 0.34041 0.36965 0.40850 Eigenvalues --- 0.41474 0.42975 0.46253 0.47908 0.49158 Eigenvalues --- 0.58879 0.95777 0.96213 Eigenvectors required to have negative eigenvalues: R4 R13 D50 A40 D7 1 -0.55031 -0.53461 0.16094 -0.14255 0.13840 D1 D33 D32 D49 D53 1 -0.13767 -0.13090 -0.12860 -0.12698 -0.12333 RFO step: Lambda0=8.836723546D-07 Lambda=-5.28165593D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08028482 RMS(Int)= 0.00439687 Iteration 2 RMS(Cart)= 0.00596624 RMS(Int)= 0.00095165 Iteration 3 RMS(Cart)= 0.00003348 RMS(Int)= 0.00095147 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00095147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81603 0.00044 0.00000 0.00590 0.00602 2.82205 R2 2.63229 0.00060 0.00000 0.00352 0.00379 2.63608 R3 2.08290 0.00015 0.00000 0.00174 0.00174 2.08465 R4 4.08194 -0.00001 0.00000 0.03176 0.03378 4.11573 R5 2.87757 0.00026 0.00000 0.00122 0.00127 2.87884 R6 2.12779 0.00005 0.00000 0.00398 0.00398 2.13178 R7 2.12129 0.00008 0.00000 -0.00312 -0.00327 2.11802 R8 2.81672 -0.00005 0.00000 -0.00178 -0.00193 2.81479 R9 2.12809 -0.00002 0.00000 0.00030 0.00030 2.12839 R10 2.12168 -0.00024 0.00000 -0.00404 -0.00457 2.11710 R11 2.63249 0.00043 0.00000 0.00040 0.00039 2.63287 R12 2.08313 0.00002 0.00000 -0.00042 -0.00042 2.08271 R13 4.08517 0.00012 0.00000 0.02262 0.02266 4.10783 R14 2.63869 0.00076 0.00000 0.01015 0.01043 2.64912 R15 2.07967 0.00013 0.00000 0.00178 0.00178 2.08144 R16 2.07960 0.00018 0.00000 0.00223 0.00223 2.08183 R17 4.22480 -0.00011 0.00000 0.18149 0.18029 4.40509 R18 4.22530 -0.00008 0.00000 0.03392 0.03361 4.25891 R19 2.81266 0.00062 0.00000 0.01475 0.01467 2.82734 R20 2.66185 0.00063 0.00000 0.00783 0.00814 2.66999 R21 2.30631 0.00054 0.00000 0.00330 0.00330 2.30961 R22 2.66153 0.00066 0.00000 0.00201 0.00128 2.66281 R23 2.06481 0.00018 0.00000 0.00225 0.00233 2.06714 R24 2.81368 0.00060 0.00000 0.00943 0.00930 2.82298 R25 2.06507 0.00011 0.00000 0.00098 0.00046 2.06553 R26 2.66167 0.00057 0.00000 0.00857 0.00884 2.67051 R27 2.30631 0.00046 0.00000 0.00300 0.00300 2.30931 A1 2.09415 -0.00009 0.00000 -0.01599 -0.01699 2.07717 A2 2.02849 0.00004 0.00000 0.00831 0.00890 2.03739 A3 2.09313 0.00004 0.00000 0.00754 0.00792 2.10105 A4 1.98228 0.00002 0.00000 -0.00077 -0.00379 1.97849 A5 1.87618 0.00001 0.00000 -0.01371 -0.01234 1.86384 A6 1.92168 0.00004 0.00000 0.01639 0.01575 1.93743 A7 1.90534 -0.00007 0.00000 -0.01229 -0.01222 1.89312 A8 1.91695 -0.00003 0.00000 0.01004 0.01238 1.92933 A9 1.85671 0.00002 0.00000 -0.00054 -0.00098 1.85573 A10 1.98150 0.00017 0.00000 0.00402 0.00204 1.98353 A11 1.90480 -0.00005 0.00000 -0.00609 -0.00556 1.89925 A12 1.91758 0.00007 0.00000 0.00399 0.00522 1.92280 A13 1.87538 -0.00006 0.00000 -0.00044 0.00018 1.87557 A14 1.92250 -0.00016 0.00000 0.00282 0.00257 1.92507 A15 1.85742 0.00001 0.00000 -0.00517 -0.00525 1.85217 A16 2.09192 -0.00001 0.00000 0.01013 0.00915 2.10106 A17 2.03017 -0.00005 0.00000 -0.00706 -0.00654 2.02363 A18 2.09401 0.00001 0.00000 -0.00227 -0.00178 2.09223 A19 2.06315 -0.00002 0.00000 0.00279 0.00213 2.06529 A20 2.10695 0.00001 0.00000 -0.00109 -0.00077 2.10617 A21 2.10041 0.00002 0.00000 -0.00199 -0.00164 2.09877 A22 2.06367 -0.00012 0.00000 -0.00402 -0.00441 2.05926 A23 2.10632 0.00008 0.00000 0.00573 0.00591 2.11223 A24 2.10032 0.00005 0.00000 -0.00075 -0.00053 2.09979 A25 1.74697 0.00016 0.00000 -0.07060 -0.07457 1.67240 A26 1.73890 -0.00004 0.00000 0.03091 0.02735 1.76625 A27 1.90313 -0.00018 0.00000 -0.00367 -0.00402 1.89911 A28 2.35216 0.00001 0.00000 -0.00130 -0.00125 2.35091 A29 2.02787 0.00017 0.00000 0.00483 0.00488 2.03275 A30 1.86779 0.00004 0.00000 -0.00107 -0.00086 1.86693 A31 2.10479 -0.00002 0.00000 -0.01494 -0.01383 2.09096 A32 2.20167 -0.00007 0.00000 0.01024 0.00900 2.21066 A33 1.86661 0.00009 0.00000 0.00542 0.00567 1.87228 A34 2.20367 -0.00005 0.00000 -0.00118 -0.00308 2.20059 A35 2.10052 -0.00002 0.00000 0.00492 0.00638 2.10690 A36 1.90345 -0.00019 0.00000 -0.00559 -0.00595 1.89751 A37 2.35166 0.00003 0.00000 0.00132 0.00149 2.35315 A38 2.02801 0.00015 0.00000 0.00421 0.00438 2.03239 A39 1.88372 0.00025 0.00000 0.00481 0.00491 1.88863 A40 1.83075 0.00007 0.00000 -0.05918 -0.06239 1.76835 A41 1.81592 -0.00006 0.00000 0.04350 0.03932 1.85524 D1 -0.55257 -0.00004 0.00000 -0.10257 -0.10234 -0.65491 D2 1.55713 -0.00011 0.00000 -0.12808 -0.12830 1.42883 D3 -2.71045 -0.00005 0.00000 -0.12776 -0.12820 -2.83865 D4 2.97529 -0.00002 0.00000 -0.10409 -0.10384 2.87145 D5 -1.19820 -0.00009 0.00000 -0.12961 -0.12980 -1.32800 D6 0.81741 -0.00003 0.00000 -0.12928 -0.12971 0.68770 D7 0.58722 -0.00002 0.00000 0.01430 0.01388 0.60110 D8 -2.72553 0.00003 0.00000 0.02050 0.02036 -2.70517 D9 -2.95495 -0.00005 0.00000 0.01578 0.01538 -2.93958 D10 0.01548 0.00001 0.00000 0.02198 0.02185 0.03734 D11 -0.01295 -0.00002 0.00000 0.13201 0.13231 0.11936 D12 2.07838 -0.00001 0.00000 0.12980 0.12997 2.20835 D13 -2.17439 0.00002 0.00000 0.12233 0.12339 -2.05100 D14 -2.10618 0.00001 0.00000 0.15860 0.15866 -1.94752 D15 -0.01485 0.00001 0.00000 0.15638 0.15632 0.14147 D16 2.01556 0.00004 0.00000 0.14891 0.14974 2.16530 D17 2.14750 0.00003 0.00000 0.16062 0.15995 2.30745 D18 -2.04435 0.00004 0.00000 0.15840 0.15761 -1.88674 D19 -0.01394 0.00007 0.00000 0.15093 0.15103 0.13709 D20 0.57531 -0.00001 0.00000 0.11672 0.11479 0.69010 D21 -1.62011 -0.00005 0.00000 0.09896 0.09910 -1.52102 D22 2.60317 0.00003 0.00000 0.10856 0.10767 2.71083 D23 0.57141 0.00011 0.00000 -0.09268 -0.09293 0.47849 D24 -2.95535 -0.00003 0.00000 -0.09112 -0.09118 -3.04653 D25 -1.53657 0.00010 0.00000 -0.08724 -0.08734 -1.62390 D26 1.21986 -0.00003 0.00000 -0.08568 -0.08559 1.13427 D27 2.73017 0.00020 0.00000 -0.08233 -0.08255 2.64762 D28 -0.79659 0.00007 0.00000 -0.08077 -0.08081 -0.87739 D29 1.59574 -0.00001 0.00000 0.10447 0.10300 1.69873 D30 -0.59972 -0.00016 0.00000 0.09447 0.09478 -0.50494 D31 -2.62745 -0.00002 0.00000 0.09642 0.09616 -2.53128 D32 -0.58804 -0.00007 0.00000 0.00498 0.00534 -0.58270 D33 2.72339 -0.00011 0.00000 0.00710 0.00731 2.73071 D34 2.95285 0.00009 0.00000 0.00428 0.00444 2.95729 D35 -0.01890 0.00005 0.00000 0.00641 0.00641 -0.01248 D36 -0.00394 0.00001 0.00000 0.03213 0.03220 0.02826 D37 -2.97499 -0.00005 0.00000 0.02530 0.02511 -2.94988 D38 2.96847 0.00005 0.00000 0.03011 0.03032 2.99879 D39 -0.00258 0.00000 0.00000 0.02327 0.02323 0.02065 D40 0.37351 -0.00030 0.00000 -0.17533 -0.17456 0.19895 D41 -0.33420 -0.00017 0.00000 -0.15878 -0.15850 -0.49270 D42 0.00673 0.00003 0.00000 -0.00674 -0.00679 -0.00006 D43 2.69177 -0.00010 0.00000 -0.01441 -0.01447 2.67730 D44 -3.12695 0.00009 0.00000 0.01831 0.01826 -3.10869 D45 -0.44190 -0.00004 0.00000 0.01063 0.01059 -0.43132 D46 -0.01140 0.00000 0.00000 -0.00336 -0.00340 -0.01480 D47 3.12393 -0.00005 0.00000 -0.02320 -0.02331 3.10062 D48 0.00043 -0.00005 0.00000 0.01344 0.01359 0.01402 D49 2.64429 -0.00002 0.00000 0.03400 0.03467 2.67897 D50 -2.65195 0.00007 0.00000 0.03044 0.02996 -2.62198 D51 -0.00809 0.00010 0.00000 0.05100 0.05105 0.04296 D52 2.42045 0.00014 0.00000 0.10692 0.10808 2.52853 D53 -1.27038 0.00002 0.00000 0.09258 0.09417 -1.17621 D54 -0.00746 0.00006 0.00000 -0.01599 -0.01612 -0.02359 D55 3.12128 0.00008 0.00000 -0.02219 -0.02239 3.09889 D56 -2.68664 0.00004 0.00000 -0.03299 -0.03262 -2.71926 D57 0.44211 0.00006 0.00000 -0.03918 -0.03888 0.40322 D58 1.24618 -0.00004 0.00000 0.11270 0.11211 1.35829 D59 -2.45311 0.00002 0.00000 0.13554 0.13508 -2.31803 D60 0.01167 -0.00004 0.00000 0.01176 0.01182 0.02349 D61 -3.11975 -0.00005 0.00000 0.01667 0.01679 -3.10296 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.306577 0.001800 NO RMS Displacement 0.081198 0.001200 NO Predicted change in Energy=-2.438613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272031 1.358303 0.308616 2 6 0 -2.423530 0.798083 -0.459717 3 6 0 -2.410139 -0.722898 -0.544789 4 6 0 -1.349078 -1.358416 0.285238 5 6 0 -0.875053 -0.722509 1.430702 6 6 0 -0.817674 0.678148 1.438594 7 1 0 -3.402127 -1.115713 -0.183958 8 1 0 -3.361435 1.117585 0.079578 9 1 0 -2.480206 1.248817 -1.484333 10 1 0 -1.073561 2.436868 0.189276 11 1 0 -1.244278 -2.450524 0.180406 12 1 0 -0.405370 -1.301687 2.241348 13 1 0 -0.286046 1.208271 2.244811 14 1 0 -2.316041 -1.049234 -1.612391 15 6 0 1.482683 -1.127303 -0.189876 16 6 0 0.288456 -0.745014 -1.006073 17 6 0 0.265940 0.662561 -1.067629 18 6 0 1.453369 1.158790 -0.309091 19 8 0 2.149743 0.048805 0.220109 20 1 0 -0.100857 -1.437960 -1.757630 21 1 0 -0.180155 1.265115 -1.863021 22 8 0 1.929815 2.260342 -0.078976 23 8 0 1.987845 -2.186879 0.150514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493363 0.000000 3 C 2.520911 1.523418 0.000000 4 C 2.717912 2.521883 1.489523 0.000000 5 C 2.397175 2.878136 2.501810 1.393257 0.000000 6 C 1.394955 2.489326 2.903909 2.400044 1.401854 7 H 3.301621 2.167098 1.126296 2.119920 3.024540 8 H 2.115659 1.128089 2.163834 3.197257 3.375437 9 H 2.164796 1.120808 2.185249 3.347909 3.867825 10 H 1.103148 2.220186 3.508478 3.806482 3.400325 11 H 3.811086 3.514803 2.206769 1.102122 2.164625 12 H 3.400309 3.972123 3.480899 2.172595 1.101452 13 H 2.177964 3.471537 4.002882 3.399683 2.176606 14 H 3.252147 2.180090 1.120323 2.152116 3.382840 15 C 3.743686 4.363305 3.929831 2.880628 2.889472 16 C 2.930439 3.167732 2.737825 2.173767 2.700395 17 C 2.177949 2.760648 3.058473 2.919397 3.076027 18 C 2.801637 3.896556 4.303836 3.813563 3.462328 19 O 3.664854 4.683846 4.687550 3.771772 3.348111 20 H 3.668802 3.475526 2.704640 2.395348 3.358081 21 H 2.432465 2.687028 3.265389 3.586686 3.909238 22 O 3.348988 4.608122 5.286957 4.896857 4.363922 23 O 4.818725 5.361214 4.687105 3.440866 3.461134 6 7 8 9 10 6 C 0.000000 7 H 3.539776 0.000000 8 H 2.917318 2.249162 0.000000 9 H 3.410744 2.851651 1.799890 0.000000 10 H 2.172411 4.264078 2.643276 2.488189 0.000000 11 H 3.399061 2.563356 4.150171 4.240754 4.890381 12 H 2.175812 3.859696 4.389128 4.968975 4.316744 13 H 1.101656 4.583644 3.762243 4.326950 2.520884 14 H 3.812802 1.795668 2.941210 2.307463 4.116148 15 C 3.347120 4.884828 5.345802 4.798547 4.402438 16 C 3.037320 3.799171 4.239058 3.445226 3.661738 17 C 2.730497 4.171073 3.831576 2.838777 2.553868 18 C 2.905694 5.363289 4.830641 4.106374 2.875279 19 O 3.268997 5.687059 5.615614 5.077557 4.011669 20 H 3.899691 3.671331 4.531833 3.599272 4.444198 21 H 3.413448 4.343812 3.730415 2.331074 2.526481 22 O 3.514976 6.311766 5.415566 4.737774 3.020495 23 O 4.211706 5.505549 6.288029 5.868578 5.545517 11 12 13 14 15 11 H 0.000000 12 H 2.504211 0.000000 13 H 4.308916 2.512796 0.000000 14 H 2.515235 4.308793 4.908688 0.000000 15 C 3.053578 3.083181 3.809332 4.057086 0.000000 16 C 2.581816 3.367050 3.835834 2.691389 1.496162 17 C 3.678267 3.906182 3.402168 3.145414 2.335493 18 C 4.532555 4.001700 3.090377 4.558773 2.289387 19 O 4.215163 3.526732 3.372958 4.950452 1.412900 20 H 2.467525 4.012870 4.801705 2.253717 2.249880 21 H 4.371948 4.846137 4.109590 3.159278 3.359778 22 O 5.686335 4.850262 3.378887 5.597495 3.418825 23 O 3.242996 3.298883 4.591699 4.788058 1.222193 16 17 18 19 20 16 C 0.000000 17 C 1.409100 0.000000 18 C 2.338220 1.493858 0.000000 19 O 2.366022 2.362981 1.413173 0.000000 20 H 1.093882 2.241167 3.355145 3.344716 0.000000 21 H 2.234854 1.093033 2.257078 3.353695 2.706291 22 O 3.547638 2.509745 1.222036 2.242480 4.540810 23 O 2.510895 3.545157 3.419124 2.242618 2.926529 21 22 23 21 H 0.000000 22 O 2.936881 0.000000 23 O 4.546517 4.453517 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262284 -1.342766 0.367068 2 6 0 2.412550 -0.827086 -0.433617 3 6 0 2.408750 0.688314 -0.589656 4 6 0 1.357281 1.369291 0.216174 5 6 0 0.886369 0.790921 1.392990 6 6 0 0.819710 -0.607404 1.466737 7 1 0 3.405623 1.090653 -0.253633 8 1 0 3.351737 -1.127552 0.114319 9 1 0 2.459663 -1.325593 -1.436354 10 1 0 1.055873 -2.424323 0.299516 11 1 0 1.259091 2.456009 0.061013 12 1 0 0.425754 1.410602 2.178499 13 1 0 0.289732 -1.095562 2.300086 14 1 0 2.309998 0.965049 -1.670761 15 6 0 -1.478940 1.135929 -0.230381 16 6 0 -0.292535 0.707617 -1.035050 17 6 0 -0.279793 -0.701418 -1.030836 18 6 0 -1.465623 -1.153387 -0.242711 19 8 0 -2.151185 -0.015067 0.238217 20 1 0 0.096570 1.361961 -1.820550 21 1 0 0.157178 -1.343573 -1.799872 22 8 0 -1.947916 -2.239641 0.041571 23 8 0 -1.974842 2.213742 0.063142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2529609 0.8522586 0.6464978 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8008236531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.016085 -0.000980 0.001570 Ang= 1.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.508991766346E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9989 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 -0.000968831 -0.001789863 0.001997027 2 6 0.001180140 0.000372521 0.002699876 3 6 -0.000441354 0.001073125 0.000356427 4 6 -0.000079613 0.001125172 0.004056180 5 6 -0.000040875 0.001699087 -0.002094955 6 6 -0.001388788 -0.000444267 -0.003444530 7 1 -0.000122465 -0.000045545 0.000218673 8 1 0.000373620 0.000537973 -0.000647448 9 1 0.001593985 -0.000515505 -0.000192223 10 1 -0.000700121 -0.000943299 0.000519698 11 1 0.000659179 -0.000032230 -0.000320372 12 1 -0.000018389 0.000482548 -0.000610449 13 1 -0.000336112 -0.000514269 -0.001008242 14 1 0.000821152 -0.000211675 -0.001298963 15 6 -0.000311648 0.002937130 -0.001677317 16 6 0.004913729 0.002933616 0.001096056 17 6 0.004129868 -0.003686426 0.001986767 18 6 -0.001067830 -0.003936087 -0.000737107 19 8 -0.002834524 -0.000498009 -0.002004413 20 1 -0.000622834 0.000937720 0.000703420 21 1 -0.000653843 -0.000077577 0.001314262 22 8 -0.001822763 -0.004595721 -0.000284777 23 8 -0.002261684 0.005191582 -0.000627588 ------------------------------------------------------------------- Cartesian Forces: Max 0.005191582 RMS 0.001858145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006019500 RMS 0.001586711 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 17 24 25 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 --- -0.06801 0.00098 0.00401 0.00963 0.01117 Eigenvalues --- 0.01419 0.01514 0.01692 0.02004 0.02146 Eigenvalues --- 0.02237 0.02425 0.02620 0.02957 0.03303 Eigenvalues --- 0.03882 0.04421 0.04658 0.04913 0.05511 Eigenvalues --- 0.05839 0.07152 0.07348 0.08017 0.08335 Eigenvalues --- 0.12295 0.12672 0.14326 0.14630 0.14727 Eigenvalues --- 0.15717 0.15879 0.16556 0.20045 0.21261 Eigenvalues --- 0.21749 0.24609 0.24915 0.25047 0.25543 Eigenvalues --- 0.28710 0.30867 0.30895 0.31063 0.31249 Eigenvalues --- 0.31392 0.33352 0.33416 0.33483 0.33583 Eigenvalues --- 0.33663 0.33767 0.34204 0.36951 0.40875 Eigenvalues --- 0.41774 0.42987 0.46256 0.48608 0.49142 Eigenvalues --- 0.58978 0.95778 0.96548 Eigenvectors required to have negative eigenvalues: R4 R13 D50 D33 D7 1 -0.54562 -0.53951 0.16721 -0.13311 0.13212 D32 D1 A40 R22 D53 1 -0.12899 -0.12745 -0.12726 0.12552 -0.12506 RFO step: Lambda0=1.168491236D-04 Lambda=-1.04843816D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04203318 RMS(Int)= 0.00106036 Iteration 2 RMS(Cart)= 0.00145181 RMS(Int)= 0.00022115 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00022114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82205 -0.00346 0.00000 -0.00574 -0.00567 2.81637 R2 2.63608 -0.00474 0.00000 -0.00304 -0.00298 2.63311 R3 2.08465 -0.00110 0.00000 -0.00198 -0.00198 2.08267 R4 4.11573 0.00090 0.00000 -0.03008 -0.02959 4.08613 R5 2.87884 -0.00109 0.00000 -0.00063 -0.00065 2.87820 R6 2.13178 -0.00047 0.00000 -0.00225 -0.00225 2.12953 R7 2.11802 -0.00077 0.00000 0.00194 0.00187 2.11989 R8 2.81479 0.00042 0.00000 0.00342 0.00337 2.81816 R9 2.12839 0.00019 0.00000 -0.00004 -0.00004 2.12835 R10 2.11710 0.00167 0.00000 0.00402 0.00394 2.12105 R11 2.63287 -0.00297 0.00000 0.00001 -0.00003 2.63284 R12 2.08271 0.00013 0.00000 0.00062 0.00062 2.08333 R13 4.10783 -0.00017 0.00000 -0.02325 -0.02339 4.08444 R14 2.64912 -0.00293 0.00000 -0.00883 -0.00881 2.64031 R15 2.08144 -0.00071 0.00000 -0.00146 -0.00146 2.07998 R16 2.08183 -0.00115 0.00000 -0.00221 -0.00221 2.07962 R17 4.40509 -0.00082 0.00000 -0.09793 -0.09823 4.30686 R18 4.25891 -0.00028 0.00000 -0.04588 -0.04585 4.21306 R19 2.82734 -0.00539 0.00000 -0.01414 -0.01415 2.81319 R20 2.66999 -0.00595 0.00000 -0.00982 -0.00973 2.66026 R21 2.30961 -0.00561 0.00000 -0.00416 -0.00416 2.30545 R22 2.66281 -0.00602 0.00000 -0.00306 -0.00317 2.65965 R23 2.06714 -0.00121 0.00000 -0.00183 -0.00174 2.06540 R24 2.82298 -0.00554 0.00000 -0.01177 -0.01181 2.81117 R25 2.06553 -0.00037 0.00000 -0.00100 -0.00110 2.06443 R26 2.67051 -0.00554 0.00000 -0.00972 -0.00965 2.66086 R27 2.30931 -0.00491 0.00000 -0.00362 -0.00362 2.30569 A1 2.07717 0.00049 0.00000 0.00805 0.00792 2.08508 A2 2.03739 -0.00036 0.00000 -0.00543 -0.00538 2.03201 A3 2.10105 -0.00016 0.00000 -0.00491 -0.00486 2.09619 A4 1.97849 0.00023 0.00000 0.00240 0.00178 1.98027 A5 1.86384 -0.00009 0.00000 0.00630 0.00653 1.87038 A6 1.93743 -0.00087 0.00000 -0.01048 -0.01059 1.92683 A7 1.89312 0.00038 0.00000 0.00697 0.00706 1.90019 A8 1.92933 0.00029 0.00000 -0.00677 -0.00640 1.92293 A9 1.85573 0.00007 0.00000 0.00264 0.00256 1.85829 A10 1.98353 -0.00117 0.00000 -0.00128 -0.00160 1.98194 A11 1.89925 0.00019 0.00000 0.00148 0.00167 1.90091 A12 1.92280 -0.00023 0.00000 -0.00278 -0.00271 1.92009 A13 1.87557 0.00045 0.00000 0.00241 0.00241 1.87798 A14 1.92507 0.00078 0.00000 -0.00311 -0.00314 1.92193 A15 1.85217 0.00007 0.00000 0.00389 0.00397 1.85614 A16 2.10106 -0.00012 0.00000 -0.00319 -0.00334 2.09772 A17 2.02363 0.00031 0.00000 0.00452 0.00457 2.02820 A18 2.09223 0.00012 0.00000 0.00172 0.00180 2.09402 A19 2.06529 0.00000 0.00000 -0.00111 -0.00129 2.06399 A20 2.10617 0.00009 0.00000 0.00002 0.00011 2.10628 A21 2.09877 -0.00013 0.00000 0.00080 0.00089 2.09966 A22 2.05926 0.00081 0.00000 0.00262 0.00255 2.06181 A23 2.11223 -0.00049 0.00000 -0.00380 -0.00377 2.10846 A24 2.09979 -0.00034 0.00000 0.00047 0.00050 2.10029 A25 1.67240 -0.00109 0.00000 0.03430 0.03342 1.70582 A26 1.76625 0.00084 0.00000 -0.00174 -0.00264 1.76361 A27 1.89911 0.00167 0.00000 0.00501 0.00492 1.90403 A28 2.35091 -0.00007 0.00000 0.00045 0.00041 2.35133 A29 2.03275 -0.00158 0.00000 -0.00495 -0.00498 2.02777 A30 1.86693 -0.00054 0.00000 -0.00092 -0.00090 1.86603 A31 2.09096 0.00017 0.00000 0.00591 0.00619 2.09715 A32 2.21066 0.00066 0.00000 -0.00630 -0.00652 2.20414 A33 1.87228 -0.00073 0.00000 -0.00424 -0.00417 1.86811 A34 2.20059 0.00016 0.00000 0.00049 0.00010 2.20070 A35 2.10690 0.00052 0.00000 -0.00043 -0.00015 2.10675 A36 1.89751 0.00174 0.00000 0.00604 0.00594 1.90344 A37 2.35315 -0.00032 0.00000 -0.00123 -0.00120 2.35195 A38 2.03239 -0.00142 0.00000 -0.00468 -0.00465 2.02775 A39 1.88863 -0.00214 0.00000 -0.00573 -0.00567 1.88296 A40 1.76835 -0.00032 0.00000 0.02811 0.02723 1.79558 A41 1.85524 0.00146 0.00000 -0.01127 -0.01225 1.84299 D1 -0.65491 -0.00002 0.00000 0.04079 0.04078 -0.61413 D2 1.42883 0.00053 0.00000 0.05503 0.05503 1.48386 D3 -2.83865 0.00011 0.00000 0.05634 0.05627 -2.78238 D4 2.87145 0.00010 0.00000 0.04820 0.04821 2.91966 D5 -1.32800 0.00064 0.00000 0.06244 0.06246 -1.26554 D6 0.68770 0.00022 0.00000 0.06375 0.06370 0.75141 D7 0.60110 0.00015 0.00000 -0.00146 -0.00146 0.59964 D8 -2.70517 -0.00002 0.00000 -0.00626 -0.00624 -2.71141 D9 -2.93958 -0.00001 0.00000 -0.00912 -0.00914 -2.94872 D10 0.03734 -0.00017 0.00000 -0.01392 -0.01392 0.02341 D11 0.11936 0.00018 0.00000 -0.05538 -0.05525 0.06411 D12 2.20835 0.00013 0.00000 -0.05212 -0.05206 2.15630 D13 -2.05100 0.00019 0.00000 -0.04815 -0.04784 -2.09884 D14 -1.94752 -0.00010 0.00000 -0.06942 -0.06937 -2.01689 D15 0.14147 -0.00015 0.00000 -0.06616 -0.06618 0.07529 D16 2.16530 -0.00009 0.00000 -0.06218 -0.06196 2.10334 D17 2.30745 -0.00057 0.00000 -0.07288 -0.07298 2.23448 D18 -1.88674 -0.00062 0.00000 -0.06962 -0.06978 -1.95652 D19 0.13709 -0.00056 0.00000 -0.06565 -0.06556 0.07153 D20 0.69010 0.00050 0.00000 -0.05347 -0.05361 0.63649 D21 -1.52102 0.00063 0.00000 -0.04359 -0.04333 -1.56435 D22 2.71083 -0.00002 0.00000 -0.04985 -0.04983 2.66100 D23 0.47849 -0.00062 0.00000 0.03865 0.03861 0.51710 D24 -3.04653 0.00025 0.00000 0.04753 0.04755 -2.99897 D25 -1.62390 -0.00044 0.00000 0.03592 0.03584 -1.58806 D26 1.13427 0.00042 0.00000 0.04480 0.04478 1.17905 D27 2.64762 -0.00118 0.00000 0.03158 0.03143 2.67905 D28 -0.87739 -0.00032 0.00000 0.04046 0.04037 -0.83703 D29 1.69873 -0.00015 0.00000 -0.04793 -0.04848 1.65026 D30 -0.50494 0.00096 0.00000 -0.04199 -0.04221 -0.54715 D31 -2.53128 0.00000 0.00000 -0.04542 -0.04567 -2.57695 D32 -0.58270 0.00034 0.00000 -0.00029 -0.00029 -0.58299 D33 2.73071 0.00063 0.00000 0.00154 0.00157 2.73228 D34 2.95729 -0.00059 0.00000 -0.01006 -0.01011 2.94718 D35 -0.01248 -0.00031 0.00000 -0.00824 -0.00825 -0.02073 D36 0.02826 0.00007 0.00000 -0.01701 -0.01698 0.01128 D37 -2.94988 0.00025 0.00000 -0.01183 -0.01180 -2.96168 D38 2.99879 -0.00019 0.00000 -0.01891 -0.01890 2.97988 D39 0.02065 -0.00001 0.00000 -0.01372 -0.01373 0.00692 D40 0.19895 0.00233 0.00000 0.08352 0.08365 0.28260 D41 -0.49270 0.00177 0.00000 0.08061 0.08060 -0.41210 D42 -0.00006 0.00004 0.00000 0.00578 0.00578 0.00572 D43 2.67730 0.00076 0.00000 0.00124 0.00129 2.67859 D44 -3.10869 -0.00074 0.00000 -0.01460 -0.01463 -3.12332 D45 -0.43132 -0.00002 0.00000 -0.01914 -0.01913 -0.45044 D46 -0.01480 -0.00001 0.00000 -0.00092 -0.00093 -0.01573 D47 3.10062 0.00062 0.00000 0.01533 0.01531 3.11592 D48 0.01402 -0.00004 0.00000 -0.00799 -0.00796 0.00606 D49 2.67897 -0.00005 0.00000 -0.01731 -0.01715 2.66181 D50 -2.62198 -0.00061 0.00000 -0.00744 -0.00766 -2.62964 D51 0.04296 -0.00063 0.00000 -0.01676 -0.01686 0.02610 D52 2.52853 -0.00049 0.00000 -0.04743 -0.04719 2.48134 D53 -1.17621 0.00000 0.00000 -0.05037 -0.04996 -1.22617 D54 -0.02359 0.00000 0.00000 0.00762 0.00761 -0.01598 D55 3.09889 0.00026 0.00000 0.01584 0.01580 3.11469 D56 -2.71926 0.00010 0.00000 0.01595 0.01604 -2.70322 D57 0.40322 0.00036 0.00000 0.02417 0.02423 0.42745 D58 1.35829 0.00040 0.00000 -0.05480 -0.05515 1.30314 D59 -2.31803 0.00007 0.00000 -0.06612 -0.06643 -2.38446 D60 0.02349 0.00000 0.00000 -0.00397 -0.00398 0.01951 D61 -3.10296 -0.00021 0.00000 -0.01049 -0.01047 -3.11343 Item Value Threshold Converged? Maximum Force 0.006020 0.000450 NO RMS Force 0.001587 0.000300 NO Maximum Displacement 0.141762 0.001800 NO RMS Displacement 0.041625 0.001200 NO Predicted change in Energy=-5.309126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286685 1.361288 0.300243 2 6 0 -2.416397 0.783378 -0.481387 3 6 0 -2.409036 -0.739125 -0.522540 4 6 0 -1.325055 -1.352294 0.297831 5 6 0 -0.853921 -0.700960 1.435774 6 6 0 -0.827263 0.695978 1.435056 7 1 0 -3.392390 -1.119798 -0.126816 8 1 0 -3.370720 1.130204 0.007368 9 1 0 -2.423613 1.198566 -1.523497 10 1 0 -1.115018 2.444010 0.186809 11 1 0 -1.190243 -2.441225 0.190841 12 1 0 -0.363034 -1.265365 2.243222 13 1 0 -0.309878 1.242477 2.238004 14 1 0 -2.337149 -1.094335 -1.584831 15 6 0 1.460852 -1.142104 -0.229228 16 6 0 0.269882 -0.726389 -1.019752 17 6 0 0.264854 0.680828 -1.043331 18 6 0 1.455835 1.133806 -0.275640 19 8 0 2.143757 0.006663 0.213190 20 1 0 -0.136549 -1.387691 -1.789209 21 1 0 -0.167297 1.309805 -1.825049 22 8 0 1.940632 2.220015 -0.003959 23 8 0 1.948707 -2.214182 0.088611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490360 0.000000 3 C 2.519598 1.523076 0.000000 4 C 2.713854 2.521765 1.491308 0.000000 5 C 2.393655 2.884458 2.500966 1.393240 0.000000 6 C 1.393379 2.491131 2.897189 2.395098 1.397193 7 H 3.282097 2.168032 1.126275 2.123264 3.010139 8 H 2.117162 1.126899 2.167955 3.229846 3.424585 9 H 2.155251 1.121796 2.181002 3.321287 3.850898 10 H 1.102100 2.213091 3.508562 3.803730 3.393954 11 H 3.805309 3.514741 2.211677 1.102448 2.165985 12 H 3.395233 3.979591 3.480301 2.172002 1.100680 13 H 2.173290 3.470343 3.994223 3.395246 2.171751 14 H 3.269108 2.179375 1.122409 2.152973 3.388032 15 C 3.754500 4.336372 3.901852 2.843105 2.885310 16 C 2.919535 3.128151 2.724698 2.161390 2.700591 17 C 2.162289 2.741424 3.071999 2.908627 3.050731 18 C 2.811549 3.893496 4.301866 3.773978 3.410320 19 O 3.689244 4.677684 4.671769 3.726471 3.313837 20 H 3.639438 3.409053 2.681283 2.401985 3.374424 21 H 2.402613 2.672266 3.304547 3.596358 3.891992 22 O 3.353435 4.612545 5.286307 4.849452 4.291207 23 O 4.826649 5.325823 4.641037 3.391776 3.458238 6 7 8 9 10 6 C 0.000000 7 H 3.509467 0.000000 8 H 2.948900 2.254104 0.000000 9 H 3.399111 2.874727 1.801453 0.000000 10 H 2.167150 4.240933 2.616577 2.487709 0.000000 11 H 3.394388 2.587764 4.188465 4.208115 4.885816 12 H 2.171523 3.849061 4.447917 4.950264 4.307410 13 H 1.100488 4.546933 3.789076 4.314938 2.509848 14 H 3.821609 1.799996 2.924370 2.295350 4.141522 15 C 3.373997 4.854373 5.344478 4.716241 4.434908 16 C 3.041865 3.790032 4.213775 3.348750 3.664038 17 C 2.708386 4.178240 3.810946 2.779652 2.554624 18 C 2.886297 5.348473 4.834846 4.075715 2.922290 19 O 3.285586 5.659809 5.631533 5.029670 4.069518 20 H 3.900596 3.665489 4.475192 3.462656 4.420858 21 H 3.382399 4.380432 3.694851 2.279094 2.496432 22 O 3.471987 6.293693 5.422018 4.732757 3.069782 23 O 4.241221 5.456317 6.283933 5.776064 5.576272 11 12 13 14 15 11 H 0.000000 12 H 2.505831 0.000000 13 H 4.305296 2.508410 0.000000 14 H 2.506495 4.310496 4.917783 0.000000 15 C 2.982026 3.074860 3.861210 4.032958 0.000000 16 C 2.556984 3.367207 3.850394 2.692826 1.488676 17 C 3.658921 3.870833 3.378303 3.196068 2.327285 18 C 4.472157 3.925427 3.073753 4.589698 2.276389 19 O 4.136208 3.467432 3.412833 4.952131 1.407750 20 H 2.478065 4.040639 4.813135 2.229455 2.246228 21 H 4.379550 4.818781 4.066112 3.247438 3.348040 22 O 5.618495 4.743899 3.323668 5.637685 3.403642 23 O 3.148811 3.299508 4.655060 4.735296 1.219990 16 17 18 19 20 16 C 0.000000 17 C 1.407424 0.000000 18 C 2.328200 1.487607 0.000000 19 O 2.359856 2.358733 1.408064 0.000000 20 H 1.092964 2.235225 3.344328 3.339704 0.000000 21 H 2.232872 1.092451 2.250823 3.345680 2.697909 22 O 3.536176 2.501524 1.220118 2.233236 4.529608 23 O 2.502089 3.535213 3.403619 2.232871 2.925336 21 22 23 21 H 0.000000 22 O 2.930567 0.000000 23 O 4.534099 4.435170 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289930 -1.347979 0.319396 2 6 0 2.412531 -0.777418 -0.477724 3 6 0 2.396510 0.744089 -0.544958 4 6 0 1.313216 1.365330 0.270231 5 6 0 0.851346 0.731082 1.421545 6 6 0 0.832444 -0.665788 1.444930 7 1 0 3.379682 1.136879 -0.160790 8 1 0 3.371173 -1.110570 0.012088 9 1 0 2.416893 -1.210409 -1.512580 10 1 0 1.123719 -2.433413 0.225424 11 1 0 1.171830 2.451508 0.145255 12 1 0 0.361335 1.306587 2.221656 13 1 0 0.322082 -1.201227 2.259737 14 1 0 2.317394 1.080593 -1.612810 15 6 0 -1.474056 1.130882 -0.239082 16 6 0 -0.284724 0.708162 -1.028355 17 6 0 -0.271998 -0.699204 -1.027811 18 6 0 -1.456629 -1.145428 -0.246461 19 8 0 -2.148372 -0.013828 0.226422 20 1 0 0.114214 1.358355 -1.811086 21 1 0 0.159765 -1.339150 -1.800792 22 8 0 -1.934035 -2.229442 0.046260 23 8 0 -1.966279 2.205580 0.062773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2598393 0.8588592 0.6515975 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7799813269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.009921 0.000894 -0.003436 Ang= -1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514058707527E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9989 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 -0.000060074 0.000062572 -0.000157899 2 6 -0.000117291 -0.000096962 0.000325541 3 6 -0.000094709 -0.000159543 0.000499109 4 6 0.000168719 0.000244946 -0.000840079 5 6 -0.000021081 -0.000024396 -0.000070106 6 6 0.000061387 -0.000169943 0.000127945 7 1 0.000205295 -0.000121064 0.000066003 8 1 0.000081061 0.000185503 -0.000356955 9 1 0.000512087 -0.000239828 -0.000087146 10 1 -0.000112267 0.000140922 0.000141448 11 1 -0.000244434 0.000027828 0.000184921 12 1 -0.000081316 -0.000022901 0.000032096 13 1 0.000042322 0.000043631 0.000023260 14 1 0.000186227 -0.000029711 0.000019358 15 6 -0.000077591 -0.000644705 0.000106267 16 6 -0.000464421 -0.001188476 -0.000585859 17 6 -0.001294939 0.001049733 -0.000493702 18 6 0.000086327 0.000651760 0.000123517 19 8 0.000983095 0.000080896 0.000270168 20 1 -0.000553711 0.000089121 0.000033560 21 1 -0.000166315 0.000219604 -0.000196024 22 8 0.000440874 0.001404917 0.000376475 23 8 0.000520753 -0.001503904 0.000458102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001503904 RMS 0.000457621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001679205 RMS 0.000375303 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 12 13 15 16 17 18 19 20 24 25 26 27 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 --- -0.07065 -0.00128 0.00512 0.00810 0.01092 Eigenvalues --- 0.01455 0.01550 0.01786 0.02022 0.02147 Eigenvalues --- 0.02301 0.02413 0.02652 0.03023 0.03274 Eigenvalues --- 0.03871 0.04457 0.04657 0.04878 0.05477 Eigenvalues --- 0.05867 0.07174 0.07390 0.08053 0.08294 Eigenvalues --- 0.12329 0.12570 0.14343 0.14610 0.14750 Eigenvalues --- 0.15706 0.15876 0.16528 0.20050 0.21223 Eigenvalues --- 0.21768 0.24666 0.24918 0.25072 0.25519 Eigenvalues --- 0.28709 0.30872 0.30902 0.31096 0.31247 Eigenvalues --- 0.31379 0.33356 0.33428 0.33474 0.33582 Eigenvalues --- 0.33676 0.33866 0.34320 0.37079 0.40885 Eigenvalues --- 0.41941 0.42974 0.46236 0.49123 0.49317 Eigenvalues --- 0.59370 0.95778 0.96986 Eigenvectors required to have negative eigenvalues: R4 R13 D50 D7 A40 1 -0.55299 -0.53457 0.15764 0.13359 -0.13318 D33 D49 D1 D32 R22 1 -0.13257 -0.12884 -0.12671 -0.12666 0.12462 RFO step: Lambda0=1.342835650D-06 Lambda=-1.50361775D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08427177 RMS(Int)= 0.00517485 Iteration 2 RMS(Cart)= 0.00747686 RMS(Int)= 0.00112261 Iteration 3 RMS(Cart)= 0.00003300 RMS(Int)= 0.00112245 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00112245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81637 -0.00001 0.00000 -0.00098 -0.00097 2.81540 R2 2.63311 0.00014 0.00000 0.00039 0.00067 2.63378 R3 2.08267 0.00011 0.00000 0.00161 0.00161 2.08428 R4 4.08613 0.00001 0.00000 -0.01269 -0.01096 4.07517 R5 2.87820 0.00007 0.00000 0.00245 0.00194 2.88013 R6 2.12953 -0.00017 0.00000 -0.00372 -0.00372 2.12581 R7 2.11989 0.00002 0.00000 0.00208 0.00176 2.12165 R8 2.81816 -0.00056 0.00000 -0.00993 -0.00998 2.80818 R9 2.12835 -0.00012 0.00000 -0.00231 -0.00231 2.12605 R10 2.12105 -0.00007 0.00000 -0.00125 -0.00234 2.11870 R11 2.63284 0.00001 0.00000 -0.00214 -0.00211 2.63073 R12 2.08333 -0.00008 0.00000 -0.00152 -0.00152 2.08181 R13 4.08444 0.00000 0.00000 0.01894 0.01973 4.10417 R14 2.64031 0.00002 0.00000 0.00239 0.00271 2.64303 R15 2.07998 0.00000 0.00000 0.00003 0.00003 2.08002 R16 2.07962 0.00006 0.00000 0.00120 0.00120 2.08082 R17 4.30686 -0.00028 0.00000 -0.07636 -0.07695 4.22991 R18 4.21306 -0.00025 0.00000 -0.07266 -0.07404 4.13902 R19 2.81319 0.00128 0.00000 0.01474 0.01462 2.82781 R20 2.66026 0.00154 0.00000 0.01772 0.01779 2.67805 R21 2.30545 0.00165 0.00000 0.00861 0.00861 2.31406 R22 2.65965 0.00168 0.00000 0.01334 0.01341 2.67305 R23 2.06540 0.00007 0.00000 0.00237 0.00266 2.06806 R24 2.81117 0.00133 0.00000 0.02181 0.02184 2.83301 R25 2.06443 0.00014 0.00000 0.00281 0.00266 2.06709 R26 2.66086 0.00147 0.00000 0.01466 0.01483 2.67569 R27 2.30569 0.00151 0.00000 0.00747 0.00747 2.31316 A1 2.08508 -0.00011 0.00000 0.01016 0.00903 2.09411 A2 2.03201 0.00006 0.00000 -0.00629 -0.00570 2.02631 A3 2.09619 0.00005 0.00000 -0.00709 -0.00664 2.08955 A4 1.98027 0.00003 0.00000 0.00571 0.00336 1.98363 A5 1.87038 0.00000 0.00000 0.00400 0.00497 1.87534 A6 1.92683 0.00002 0.00000 0.00063 -0.00001 1.92682 A7 1.90019 0.00005 0.00000 0.01104 0.01151 1.91170 A8 1.92293 -0.00003 0.00000 -0.01658 -0.01519 1.90774 A9 1.85829 -0.00007 0.00000 -0.00457 -0.00440 1.85390 A10 1.98194 0.00007 0.00000 0.00128 -0.00105 1.98089 A11 1.90091 0.00007 0.00000 0.00913 0.01009 1.91100 A12 1.92009 0.00001 0.00000 -0.00258 -0.00221 1.91788 A13 1.87798 -0.00005 0.00000 -0.00374 -0.00296 1.87502 A14 1.92193 -0.00009 0.00000 -0.00916 -0.00877 1.91316 A15 1.85614 -0.00002 0.00000 0.00566 0.00554 1.86169 A16 2.09772 -0.00003 0.00000 -0.01072 -0.01163 2.08609 A17 2.02820 -0.00004 0.00000 0.00365 0.00400 2.03220 A18 2.09402 -0.00001 0.00000 0.00169 0.00216 2.09618 A19 2.06399 0.00009 0.00000 -0.00049 -0.00121 2.06278 A20 2.10628 -0.00006 0.00000 -0.00094 -0.00059 2.10570 A21 2.09966 -0.00002 0.00000 0.00207 0.00242 2.10208 A22 2.06181 -0.00008 0.00000 0.00228 0.00182 2.06363 A23 2.10846 0.00002 0.00000 -0.00528 -0.00507 2.10340 A24 2.10029 0.00006 0.00000 0.00200 0.00225 2.10255 A25 1.70582 0.00025 0.00000 0.05929 0.05283 1.75865 A26 1.76361 0.00006 0.00000 -0.01823 -0.02269 1.74092 A27 1.90403 -0.00046 0.00000 -0.00907 -0.00938 1.89466 A28 2.35133 0.00010 0.00000 0.00234 0.00248 2.35380 A29 2.02777 0.00036 0.00000 0.00682 0.00696 2.03472 A30 1.86603 0.00021 0.00000 0.00721 0.00722 1.87325 A31 2.09715 0.00006 0.00000 0.01228 0.01188 2.10903 A32 2.20414 -0.00023 0.00000 0.00165 0.00107 2.20520 A33 1.86811 0.00011 0.00000 -0.00125 -0.00132 1.86679 A34 2.20070 -0.00006 0.00000 0.01614 0.01515 2.21585 A35 2.10675 -0.00005 0.00000 -0.01432 -0.01307 2.09368 A36 1.90344 -0.00040 0.00000 -0.00610 -0.00629 1.89715 A37 2.35195 0.00006 0.00000 -0.00103 -0.00110 2.35085 A38 2.02775 0.00034 0.00000 0.00688 0.00680 2.03454 A39 1.88296 0.00055 0.00000 0.00875 0.00871 1.89167 A40 1.79558 0.00014 0.00000 0.07949 0.07737 1.87295 A41 1.84299 -0.00014 0.00000 -0.05916 -0.06445 1.77854 D1 -0.61413 0.00007 0.00000 0.09693 0.09670 -0.51743 D2 1.48386 0.00015 0.00000 0.11694 0.11669 1.60055 D3 -2.78238 0.00008 0.00000 0.11408 0.11425 -2.66814 D4 2.91966 0.00008 0.00000 0.10730 0.10711 3.02676 D5 -1.26554 0.00016 0.00000 0.12731 0.12709 -1.13845 D6 0.75141 0.00009 0.00000 0.12445 0.12465 0.87605 D7 0.59964 -0.00003 0.00000 -0.01136 -0.01162 0.58802 D8 -2.71141 -0.00002 0.00000 -0.01779 -0.01788 -2.72929 D9 -2.94872 -0.00004 0.00000 -0.02173 -0.02201 -2.97073 D10 0.02341 -0.00003 0.00000 -0.02816 -0.02827 -0.00486 D11 0.06411 -0.00012 0.00000 -0.12913 -0.12916 -0.06505 D12 2.15630 -0.00008 0.00000 -0.12666 -0.12652 2.02978 D13 -2.09884 -0.00006 0.00000 -0.11604 -0.11524 -2.21408 D14 -2.01689 -0.00017 0.00000 -0.14541 -0.14571 -2.16260 D15 0.07529 -0.00014 0.00000 -0.14293 -0.14307 -0.06777 D16 2.10334 -0.00011 0.00000 -0.13232 -0.13179 1.97155 D17 2.23448 -0.00010 0.00000 -0.13695 -0.13842 2.09606 D18 -1.95652 -0.00006 0.00000 -0.13447 -0.13577 -2.09229 D19 0.07153 -0.00004 0.00000 -0.12386 -0.12450 -0.05297 D20 0.63649 -0.00015 0.00000 -0.13194 -0.13346 0.50303 D21 -1.56435 -0.00018 0.00000 -0.12770 -0.12684 -1.69119 D22 2.66100 -0.00017 0.00000 -0.12944 -0.13005 2.53095 D23 0.51710 0.00013 0.00000 0.09566 0.09568 0.61278 D24 -2.99897 -0.00008 0.00000 0.08089 0.08114 -2.91783 D25 -1.58806 0.00003 0.00000 0.08597 0.08570 -1.50236 D26 1.17905 -0.00018 0.00000 0.07119 0.07116 1.25021 D27 2.67905 0.00012 0.00000 0.08615 0.08535 2.76440 D28 -0.83703 -0.00008 0.00000 0.07137 0.07081 -0.76622 D29 1.65026 0.00005 0.00000 -0.11513 -0.11736 1.53290 D30 -0.54715 0.00001 0.00000 -0.10838 -0.10828 -0.65543 D31 -2.57695 0.00013 0.00000 -0.10244 -0.10337 -2.68032 D32 -0.58299 -0.00006 0.00000 -0.01021 -0.01009 -0.59308 D33 2.73228 -0.00015 0.00000 -0.01456 -0.01443 2.71785 D34 2.94718 0.00016 0.00000 0.00484 0.00474 2.95193 D35 -0.02073 0.00007 0.00000 0.00050 0.00040 -0.02033 D36 0.01128 -0.00004 0.00000 -0.03187 -0.03181 -0.02053 D37 -2.96168 -0.00004 0.00000 -0.02474 -0.02482 -2.98650 D38 2.97988 0.00004 0.00000 -0.02785 -0.02779 2.95209 D39 0.00692 0.00004 0.00000 -0.02072 -0.02080 -0.01388 D40 0.28260 -0.00006 0.00000 0.20800 0.20723 0.48983 D41 -0.41210 0.00004 0.00000 0.15802 0.15960 -0.25250 D42 0.00572 -0.00008 0.00000 0.03133 0.03088 0.03660 D43 2.67859 -0.00006 0.00000 0.07085 0.07067 2.74926 D44 -3.12332 -0.00005 0.00000 0.02197 0.02182 -3.10150 D45 -0.45044 -0.00003 0.00000 0.06148 0.06160 -0.38884 D46 -0.01573 0.00012 0.00000 -0.03321 -0.03302 -0.04875 D47 3.11592 0.00010 0.00000 -0.02581 -0.02585 3.09007 D48 0.00606 0.00000 0.00000 -0.01676 -0.01642 -0.01035 D49 2.66181 0.00000 0.00000 -0.02069 -0.01955 2.64226 D50 -2.62964 -0.00013 0.00000 -0.06327 -0.06295 -2.69259 D51 0.02610 -0.00014 0.00000 -0.06720 -0.06608 -0.03997 D52 2.48134 -0.00002 0.00000 -0.14945 -0.14705 2.33430 D53 -1.22617 0.00015 0.00000 -0.09926 -0.09659 -1.32276 D54 -0.01598 0.00008 0.00000 -0.00293 -0.00324 -0.01922 D55 3.11469 0.00005 0.00000 -0.03372 -0.03370 3.08099 D56 -2.70322 0.00009 0.00000 -0.00920 -0.00952 -2.71274 D57 0.42745 0.00007 0.00000 -0.03998 -0.03998 0.38746 D58 1.30314 -0.00014 0.00000 -0.14443 -0.14377 1.15937 D59 -2.38446 -0.00011 0.00000 -0.14402 -0.14296 -2.52742 D60 0.01951 -0.00012 0.00000 0.02272 0.02287 0.04238 D61 -3.11343 -0.00010 0.00000 0.04711 0.04712 -3.06632 Item Value Threshold Converged? Maximum Force 0.001679 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.300530 0.001800 NO RMS Displacement 0.084808 0.001200 NO Predicted change in Energy=-8.076529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319246 1.365700 0.287274 2 6 0 -2.399084 0.744387 -0.529769 3 6 0 -2.411763 -0.778488 -0.469959 4 6 0 -1.290991 -1.349701 0.321155 5 6 0 -0.832330 -0.673476 1.448254 6 6 0 -0.858749 0.724852 1.436078 7 1 0 -3.370757 -1.127619 0.003525 8 1 0 -3.380393 1.143814 -0.151665 9 1 0 -2.318208 1.073146 -1.600234 10 1 0 -1.201079 2.457577 0.185566 11 1 0 -1.121825 -2.433587 0.220171 12 1 0 -0.315323 -1.214460 2.255455 13 1 0 -0.373945 1.299454 2.240611 14 1 0 -2.393309 -1.201103 -1.508263 15 6 0 1.427420 -1.176631 -0.301410 16 6 0 0.241086 -0.671031 -1.060511 17 6 0 0.282670 0.742138 -1.014828 18 6 0 1.491450 1.118314 -0.211812 19 8 0 2.131752 -0.066011 0.226594 20 1 0 -0.229420 -1.281320 -1.837568 21 1 0 -0.115320 1.436262 -1.760699 22 8 0 2.027771 2.175631 0.092801 23 8 0 1.889862 -2.284297 -0.059056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489845 0.000000 3 C 2.522803 1.524102 0.000000 4 C 2.715759 2.517369 1.486027 0.000000 5 C 2.396497 2.894413 2.487002 1.392121 0.000000 6 C 1.393734 2.497512 2.881815 2.394505 1.398630 7 H 3.241272 2.175536 1.125055 2.115569 2.955858 8 H 2.119016 1.124932 2.175959 3.287366 3.514955 9 H 2.155505 1.122729 2.171364 3.258389 3.814682 10 H 1.102953 2.209511 3.516758 3.810753 3.396152 11 H 3.805004 3.506183 2.208976 1.101646 2.165637 12 H 3.396884 3.992068 3.465979 2.170653 1.100697 13 H 2.171061 3.476246 3.977151 3.397544 2.174948 14 H 3.311501 2.177709 1.121168 2.141018 3.384677 15 C 3.788689 4.287725 3.863450 2.794154 2.901888 16 C 2.898178 3.042301 2.719910 2.171832 2.728759 17 C 2.156487 2.725269 3.141521 2.938886 3.051878 18 C 2.865361 3.921373 4.347363 3.757277 3.371391 19 O 3.736691 4.664472 4.651487 3.656771 3.263011 20 H 3.565023 3.243651 2.624084 2.406594 3.395526 21 H 2.376680 2.685043 3.441624 3.671227 3.906721 22 O 3.449105 4.693942 5.362180 4.847091 4.258502 23 O 4.872453 5.271580 4.576056 3.337044 3.503863 6 7 8 9 10 6 C 0.000000 7 H 3.434245 0.000000 8 H 3.009177 2.276748 0.000000 9 H 3.386816 2.919464 1.797661 0.000000 10 H 2.164095 4.194552 2.566926 2.520656 0.000000 11 H 3.394609 2.609633 4.247022 4.128243 4.891929 12 H 2.174308 3.796631 4.555254 4.910298 4.307303 13 H 1.101125 4.458264 3.845249 4.310854 2.499722 14 H 3.838401 1.801751 2.883284 2.277346 4.204332 15 C 3.443990 4.808106 5.340594 4.558307 4.511498 16 C 3.064487 3.792895 4.151479 3.143794 3.663432 17 C 2.703715 4.228541 3.784762 2.686416 2.566162 18 C 2.897203 5.360189 4.872280 4.055027 3.033355 19 O 3.321356 5.608419 5.656014 4.943392 4.180663 20 H 3.890699 3.644344 4.318816 3.156402 4.360796 21 H 3.358299 4.503758 3.651741 2.238373 2.451510 22 O 3.498735 6.329575 5.511138 4.792637 3.242463 23 O 4.341113 5.386644 6.287775 5.599599 5.665610 11 12 13 14 15 11 H 0.000000 12 H 2.505813 0.000000 13 H 4.310115 2.514641 0.000000 14 H 2.474505 4.299276 4.938084 0.000000 15 C 2.889746 3.094534 3.979671 4.006877 0.000000 16 C 2.569879 3.405955 3.893389 2.724243 1.496413 17 C 3.685520 3.857540 3.367436 3.343729 2.345440 18 C 4.430780 3.846253 3.086565 4.706573 2.297585 19 O 4.023831 3.379849 3.492746 4.977383 1.417162 20 H 2.521586 4.094470 4.828335 2.190273 2.261826 21 H 4.462357 4.816203 4.011992 3.494088 3.367013 22 O 5.584001 4.654017 3.339014 5.788928 3.428335 23 O 3.028286 3.371106 4.822506 4.649631 1.224546 16 17 18 19 20 16 C 0.000000 17 C 1.414518 0.000000 18 C 2.342104 1.499163 0.000000 19 O 2.365862 2.369248 1.415914 0.000000 20 H 1.094370 2.243550 3.370863 3.363461 0.000000 21 H 2.248994 1.093859 2.254296 3.354920 2.721062 22 O 3.553288 2.515377 1.224071 2.248037 4.557603 23 O 2.514757 3.557510 3.429261 2.249644 2.942860 21 22 23 21 H 0.000000 22 O 2.928304 0.000000 23 O 4.556194 4.464643 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320425 -1.380599 0.238978 2 6 0 2.391181 -0.732530 -0.569185 3 6 0 2.400837 0.787933 -0.464382 4 6 0 1.286108 1.332524 0.353589 5 6 0 0.839503 0.622012 1.464319 6 6 0 0.869093 -0.775267 1.410458 7 1 0 3.363355 1.125401 0.010404 8 1 0 3.376888 -1.140406 -0.212127 9 1 0 2.301158 -1.029651 -1.648136 10 1 0 1.203886 -2.469291 0.106041 11 1 0 1.113467 2.418478 0.286337 12 1 0 0.328731 1.137493 2.291920 13 1 0 0.393118 -1.374715 2.202030 14 1 0 2.371767 1.241065 -1.489489 15 6 0 -1.437543 1.170839 -0.248808 16 6 0 -0.257113 0.691057 -1.033439 17 6 0 -0.294952 -0.722949 -1.029283 18 6 0 -1.495349 -1.125912 -0.226688 19 8 0 -2.134340 0.043225 0.252499 20 1 0 0.204735 1.325325 -1.796359 21 1 0 0.097737 -1.393631 -1.799029 22 8 0 -2.026338 -2.193190 0.051369 23 8 0 -1.900320 2.269625 0.030514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2477533 0.8571786 0.6489034 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0491609200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.013901 -0.001194 0.006895 Ang= -1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.506181750835E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9989 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 -0.000441233 0.000275888 0.002371101 2 6 -0.000644515 -0.001156965 -0.001404012 3 6 -0.001379550 0.001687153 -0.001622428 4 6 0.001249101 -0.000261225 0.002383518 5 6 0.000829941 0.000999827 0.000356801 6 6 0.000923436 -0.000466598 -0.000842484 7 1 -0.000790667 0.000393408 0.000044343 8 1 -0.000661159 -0.000608616 0.000511063 9 1 0.000446858 0.000888478 0.000126078 10 1 0.000398903 -0.000390543 -0.000481142 11 1 0.000353294 -0.000491069 -0.000065543 12 1 -0.000036239 0.000365035 0.000168541 13 1 -0.000190429 -0.000530727 -0.000052406 14 1 -0.001202253 -0.000056014 -0.001238828 15 6 -0.000611033 0.004596064 0.000683515 16 6 0.006584529 0.004922065 0.003591104 17 6 0.005272477 -0.006534915 0.004972033 18 6 0.000551212 -0.004541195 -0.002231544 19 8 -0.004521577 0.000135778 -0.004890657 20 1 0.001647975 0.001225109 0.000648186 21 1 0.000641660 -0.001563121 -0.000280831 22 8 -0.004780684 -0.009647303 -0.001076320 23 8 -0.003640047 0.010759485 -0.001670089 ------------------------------------------------------------------- Cartesian Forces: Max 0.010759485 RMS 0.002847725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011437694 RMS 0.002526271 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 8 9 11 12 15 16 18 19 20 21 26 27 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 --- -0.07347 -0.00641 0.00138 0.00703 0.01112 Eigenvalues --- 0.01406 0.01537 0.01759 0.02011 0.02156 Eigenvalues --- 0.02321 0.02343 0.02595 0.03021 0.03275 Eigenvalues --- 0.03859 0.04538 0.04576 0.04905 0.05455 Eigenvalues --- 0.05816 0.07219 0.07470 0.08075 0.08279 Eigenvalues --- 0.12390 0.12706 0.14358 0.14459 0.14654 Eigenvalues --- 0.15697 0.15886 0.16468 0.20041 0.21265 Eigenvalues --- 0.21773 0.24778 0.24877 0.25138 0.25390 Eigenvalues --- 0.28663 0.30873 0.30895 0.31146 0.31204 Eigenvalues --- 0.31404 0.33307 0.33427 0.33447 0.33579 Eigenvalues --- 0.33679 0.33963 0.34650 0.37211 0.40751 Eigenvalues --- 0.42521 0.42992 0.46363 0.49138 0.51708 Eigenvalues --- 0.59516 0.95778 0.98432 Eigenvectors required to have negative eigenvalues: R4 R13 D50 A40 D49 1 0.55255 0.53077 -0.16397 0.14536 0.13639 D7 D33 D1 D43 D32 1 -0.13300 0.12942 0.12763 0.12694 0.12475 RFO step: Lambda0=3.542038101D-05 Lambda=-6.44072495D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.04736664 RMS(Int)= 0.00168551 Iteration 2 RMS(Cart)= 0.00232643 RMS(Int)= 0.00048798 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00048797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81540 0.00140 0.00000 0.01398 0.01381 2.82921 R2 2.63378 -0.00044 0.00000 0.00546 0.00536 2.63913 R3 2.08428 -0.00030 0.00000 0.00079 0.00079 2.08507 R4 4.07517 0.00025 0.00000 -0.04873 -0.04953 4.02564 R5 2.88013 -0.00159 0.00000 -0.01032 -0.01078 2.86935 R6 2.12581 0.00053 0.00000 0.00196 0.00196 2.12778 R7 2.12165 -0.00001 0.00000 -0.00043 -0.00043 2.12122 R8 2.80818 0.00348 0.00000 0.00972 0.00981 2.81799 R9 2.12605 0.00057 0.00000 -0.00115 -0.00115 2.12490 R10 2.11870 0.00096 0.00000 0.00338 0.00315 2.12185 R11 2.63073 0.00038 0.00000 0.00296 0.00308 2.63381 R12 2.08181 0.00054 0.00000 0.00101 0.00101 2.08282 R13 4.10417 0.00007 0.00000 0.03498 0.03566 4.13983 R14 2.64303 -0.00146 0.00000 -0.01492 -0.01490 2.62813 R15 2.08002 -0.00007 0.00000 -0.00053 -0.00053 2.07948 R16 2.08082 -0.00040 0.00000 -0.00129 -0.00129 2.07953 R17 4.22991 -0.00040 0.00000 0.18690 0.18728 4.41719 R18 4.13902 0.00112 0.00000 -0.18246 -0.18286 3.95616 R19 2.82781 -0.00897 0.00000 -0.03114 -0.03103 2.79678 R20 2.67805 -0.01036 0.00000 -0.02536 -0.02563 2.65242 R21 2.31406 -0.01144 0.00000 -0.01411 -0.01411 2.29994 R22 2.67305 -0.01080 0.00000 -0.02467 -0.02395 2.64910 R23 2.06806 -0.00109 0.00000 -0.00368 -0.00363 2.06443 R24 2.83301 -0.00888 0.00000 -0.02385 -0.02379 2.80922 R25 2.06709 -0.00059 0.00000 -0.00026 0.00025 2.06734 R26 2.67569 -0.01029 0.00000 -0.02829 -0.02851 2.64718 R27 2.31316 -0.01070 0.00000 -0.01392 -0.01392 2.29923 A1 2.09411 0.00101 0.00000 -0.00253 -0.00280 2.09132 A2 2.02631 -0.00053 0.00000 -0.00388 -0.00427 2.02204 A3 2.08955 -0.00027 0.00000 -0.00942 -0.00960 2.07996 A4 1.98363 -0.00023 0.00000 0.00053 0.00082 1.98444 A5 1.87534 0.00021 0.00000 0.00196 0.00138 1.87673 A6 1.92682 -0.00007 0.00000 0.00751 0.00793 1.93475 A7 1.91170 -0.00016 0.00000 0.00377 0.00428 1.91598 A8 1.90774 -0.00002 0.00000 -0.01933 -0.02054 1.88720 A9 1.85390 0.00031 0.00000 0.00650 0.00703 1.86092 A10 1.98089 -0.00072 0.00000 -0.00703 -0.00763 1.97326 A11 1.91100 -0.00012 0.00000 0.00580 0.00626 1.91726 A12 1.91788 -0.00012 0.00000 -0.01137 -0.01237 1.90551 A13 1.87502 0.00040 0.00000 0.02262 0.02273 1.89775 A14 1.91316 0.00047 0.00000 -0.01969 -0.01936 1.89380 A15 1.86169 0.00015 0.00000 0.01173 0.01184 1.87353 A16 2.08609 0.00062 0.00000 0.01134 0.01129 2.09738 A17 2.03220 -0.00010 0.00000 -0.00168 -0.00172 2.03048 A18 2.09618 -0.00034 0.00000 -0.00685 -0.00683 2.08935 A19 2.06278 -0.00042 0.00000 -0.00030 -0.00030 2.06248 A20 2.10570 0.00059 0.00000 0.00156 0.00157 2.10727 A21 2.10208 -0.00018 0.00000 -0.00090 -0.00093 2.10116 A22 2.06363 0.00016 0.00000 -0.00387 -0.00411 2.05952 A23 2.10340 0.00036 0.00000 0.00332 0.00343 2.10683 A24 2.10255 -0.00049 0.00000 0.00051 0.00061 2.10316 A25 1.75865 -0.00049 0.00000 -0.03857 -0.03945 1.71919 A26 1.74092 -0.00094 0.00000 0.05819 0.05840 1.79931 A27 1.89466 0.00317 0.00000 0.01243 0.01164 1.90630 A28 2.35380 -0.00044 0.00000 -0.00190 -0.00154 2.35226 A29 2.03472 -0.00273 0.00000 -0.01056 -0.01019 2.02453 A30 1.87325 -0.00142 0.00000 -0.00263 -0.00312 1.87013 A31 2.10903 0.00084 0.00000 -0.00052 -0.00111 2.10792 A32 2.20520 0.00046 0.00000 0.00856 0.00939 2.21459 A33 1.86679 -0.00092 0.00000 -0.00929 -0.01031 1.85648 A34 2.21585 0.00056 0.00000 0.01878 0.01912 2.23497 A35 2.09368 0.00014 0.00000 -0.02695 -0.02683 2.06685 A36 1.89715 0.00280 0.00000 0.01413 0.01303 1.91018 A37 2.35085 -0.00032 0.00000 -0.00611 -0.00598 2.34487 A38 2.03454 -0.00246 0.00000 -0.00946 -0.00924 2.02530 A39 1.89167 -0.00361 0.00000 -0.01916 -0.02066 1.87101 A40 1.87295 0.00064 0.00000 0.02451 0.02503 1.89797 A41 1.77854 0.00053 0.00000 -0.04640 -0.04682 1.73172 D1 -0.51743 0.00018 0.00000 -0.03216 -0.03242 -0.54985 D2 1.60055 -0.00002 0.00000 -0.02569 -0.02550 1.57505 D3 -2.66814 0.00043 0.00000 -0.01292 -0.01211 -2.68024 D4 3.02676 -0.00028 0.00000 0.01145 0.01107 3.03783 D5 -1.13845 -0.00048 0.00000 0.01793 0.01799 -1.12046 D6 0.87605 -0.00003 0.00000 0.03070 0.03138 0.90743 D7 0.58802 -0.00020 0.00000 0.01194 0.01206 0.60007 D8 -2.72929 -0.00008 0.00000 0.01177 0.01168 -2.71762 D9 -2.97073 0.00023 0.00000 -0.03191 -0.03157 -3.00231 D10 -0.00486 0.00035 0.00000 -0.03208 -0.03195 -0.03681 D11 -0.06505 0.00019 0.00000 0.03698 0.03669 -0.02836 D12 2.02978 0.00015 0.00000 0.06527 0.06512 2.09490 D13 -2.21408 0.00018 0.00000 0.07628 0.07588 -2.13820 D14 -2.16260 0.00020 0.00000 0.03143 0.03130 -2.13130 D15 -0.06777 0.00015 0.00000 0.05972 0.05973 -0.00805 D16 1.97155 0.00019 0.00000 0.07073 0.07049 2.04204 D17 2.09606 -0.00008 0.00000 0.03245 0.03209 2.12815 D18 -2.09229 -0.00012 0.00000 0.06073 0.06051 -2.03178 D19 -0.05297 -0.00009 0.00000 0.07174 0.07127 0.01830 D20 0.50303 0.00068 0.00000 -0.05193 -0.05103 0.45200 D21 -1.69119 0.00104 0.00000 -0.04414 -0.04303 -1.73422 D22 2.53095 0.00106 0.00000 -0.04218 -0.04130 2.48965 D23 0.61278 -0.00040 0.00000 -0.02362 -0.02329 0.58949 D24 -2.91783 0.00000 0.00000 -0.01770 -0.01745 -2.93528 D25 -1.50236 -0.00008 0.00000 -0.04229 -0.04235 -1.54471 D26 1.25021 0.00032 0.00000 -0.03637 -0.03651 1.21370 D27 2.76440 -0.00071 0.00000 -0.05827 -0.05843 2.70597 D28 -0.76622 -0.00031 0.00000 -0.05234 -0.05259 -0.81881 D29 1.53290 -0.00062 0.00000 -0.03651 -0.03705 1.49585 D30 -0.65543 0.00005 0.00000 -0.00598 -0.00636 -0.66179 D31 -2.68032 -0.00074 0.00000 -0.02897 -0.02953 -2.70985 D32 -0.59308 0.00020 0.00000 0.00183 0.00158 -0.59150 D33 2.71785 0.00031 0.00000 -0.00051 -0.00069 2.71716 D34 2.95193 -0.00028 0.00000 -0.00568 -0.00579 2.94614 D35 -0.02033 -0.00018 0.00000 -0.00801 -0.00805 -0.02838 D36 -0.02053 0.00025 0.00000 0.00102 0.00087 -0.01966 D37 -2.98650 0.00005 0.00000 0.00090 0.00096 -2.98554 D38 2.95209 0.00023 0.00000 0.00359 0.00338 2.95547 D39 -0.01388 0.00002 0.00000 0.00347 0.00347 -0.01041 D40 0.48983 0.00014 0.00000 0.07785 0.07665 0.56648 D41 -0.25250 -0.00029 0.00000 0.02876 0.02976 -0.22275 D42 0.03660 -0.00031 0.00000 0.03880 0.03897 0.07557 D43 2.74926 -0.00050 0.00000 0.05239 0.05240 2.80165 D44 -3.10150 0.00005 0.00000 0.05122 0.05150 -3.05000 D45 -0.38884 -0.00014 0.00000 0.06482 0.06492 -0.32392 D46 -0.04875 0.00037 0.00000 -0.08367 -0.08316 -0.13190 D47 3.09007 0.00009 0.00000 -0.09350 -0.09304 2.99704 D48 -0.01035 0.00024 0.00000 0.01955 0.01941 0.00906 D49 2.64226 -0.00026 0.00000 -0.02696 -0.02733 2.61494 D50 -2.69259 0.00037 0.00000 0.00812 0.00856 -2.68403 D51 -0.03997 -0.00014 0.00000 -0.03839 -0.03818 -0.07815 D52 2.33430 0.00037 0.00000 -0.04242 -0.04140 2.29289 D53 -1.32276 -0.00030 0.00000 -0.02962 -0.02916 -1.35192 D54 -0.01922 -0.00005 0.00000 -0.07167 -0.07206 -0.09128 D55 3.08099 0.00066 0.00000 -0.11790 -0.11765 2.96334 D56 -2.71274 0.00024 0.00000 -0.04392 -0.04547 -2.75821 D57 0.38746 0.00095 0.00000 -0.09014 -0.09106 0.29641 D58 1.15937 0.00093 0.00000 -0.04608 -0.04584 1.11353 D59 -2.52742 0.00013 0.00000 -0.09139 -0.09128 -2.61870 D60 0.04238 -0.00025 0.00000 0.09588 0.09553 0.13792 D61 -3.06632 -0.00084 0.00000 0.13265 0.13183 -2.93449 Item Value Threshold Converged? Maximum Force 0.011438 0.000450 NO RMS Force 0.002526 0.000300 NO Maximum Displacement 0.197686 0.001800 NO RMS Displacement 0.047982 0.001200 NO Predicted change in Energy=-1.658122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327797 1.360742 0.269358 2 6 0 -2.418051 0.719040 -0.531289 3 6 0 -2.408589 -0.798069 -0.469503 4 6 0 -1.287000 -1.342335 0.348751 5 6 0 -0.834588 -0.646192 1.468238 6 6 0 -0.866271 0.743774 1.434152 7 1 0 -3.380360 -1.168883 -0.042258 8 1 0 -3.399633 1.110081 -0.142197 9 1 0 -2.355145 1.025087 -1.609430 10 1 0 -1.237855 2.455843 0.168924 11 1 0 -1.104921 -2.426458 0.269225 12 1 0 -0.320372 -1.171338 2.287211 13 1 0 -0.386441 1.333093 2.230040 14 1 0 -2.322226 -1.209108 -1.510825 15 6 0 1.398894 -1.169145 -0.330093 16 6 0 0.230292 -0.633831 -1.063705 17 6 0 0.293006 0.763962 -0.977609 18 6 0 1.517014 1.081038 -0.195832 19 8 0 2.093612 -0.107506 0.270226 20 1 0 -0.255748 -1.221471 -1.845936 21 1 0 -0.068456 1.501017 -1.700734 22 8 0 2.132381 2.102991 0.043544 23 8 0 1.868527 -2.278783 -0.158546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497155 0.000000 3 C 2.524775 1.518395 0.000000 4 C 2.704550 2.510580 1.491216 0.000000 5 C 2.389216 2.892978 2.501077 1.393752 0.000000 6 C 1.396568 2.504315 2.894810 2.388925 1.390745 7 H 3.272480 2.174728 1.124447 2.136616 3.005954 8 H 2.127137 1.125970 2.174933 3.273926 3.501064 9 H 2.167476 1.122502 2.150857 3.252705 3.818024 10 H 1.103369 2.213515 3.516554 3.802751 3.387251 11 H 3.793753 3.501327 2.212899 1.102180 2.163345 12 H 3.390879 3.989703 3.478426 2.172841 1.100415 13 H 2.175129 3.482734 3.989794 3.392369 2.167659 14 H 3.280559 2.164815 1.122837 2.132478 3.377093 15 C 3.767561 4.263191 3.828062 2.775762 2.914776 16 C 2.860598 3.021167 2.709934 2.190704 2.746791 17 C 2.130276 2.747918 3.161760 2.948243 3.040094 18 C 2.896133 3.965894 4.360768 3.745905 3.358942 19 O 3.723143 4.656255 4.614530 3.599932 3.209326 20 H 3.505935 3.188954 2.590089 2.427908 3.413173 21 H 2.342409 2.738556 3.503991 3.710780 3.903826 22 O 3.546091 4.790845 5.412927 4.863702 4.288435 23 O 4.862688 5.244104 4.536841 3.330411 3.552269 6 7 8 9 10 6 C 0.000000 7 H 3.486931 0.000000 8 H 3.006157 2.281236 0.000000 9 H 3.399894 2.884545 1.803040 0.000000 10 H 2.161032 4.215871 2.565376 2.541249 0.000000 11 H 3.385909 2.618424 4.235809 4.123781 4.885141 12 H 2.166418 3.845772 4.537482 4.914102 4.299460 13 H 1.100441 4.515171 3.841427 4.325759 2.496732 14 H 3.821838 1.810513 2.900446 2.236612 4.174839 15 C 3.450043 4.787914 5.315641 4.532567 4.510211 16 C 3.056066 3.790309 4.131194 3.119986 3.636058 17 C 2.675991 4.254926 3.801750 2.734976 2.553535 18 C 2.906999 5.391661 4.917026 4.122500 3.100394 19 O 3.292463 5.584670 5.641662 4.960576 4.204723 20 H 3.872196 3.608215 4.268825 3.083897 4.306603 21 H 3.322265 4.565920 3.698461 2.337476 2.403083 22 O 3.573959 6.411150 5.623482 4.902254 3.390976 23 O 4.376261 5.366211 6.264038 5.555180 5.672172 11 12 13 14 15 11 H 0.000000 12 H 2.502621 0.000000 13 H 4.300608 2.505954 0.000000 14 H 2.476359 4.293474 4.919768 0.000000 15 C 2.865154 3.131479 4.000362 3.904159 0.000000 16 C 2.602500 3.438136 3.885602 2.654469 1.479992 17 C 3.699672 3.844563 3.327848 3.319151 2.319303 18 C 4.403789 3.822916 3.093788 4.659801 2.257278 19 O 3.950715 3.320735 3.473738 4.887258 1.403600 20 H 2.578176 4.133955 4.812115 2.093509 2.244629 21 H 4.514428 4.807145 3.947189 3.529918 3.340889 22 O 5.571980 4.665969 3.423153 5.764511 3.374090 23 O 3.007688 3.464020 4.882199 4.531586 1.217078 16 17 18 19 20 16 C 0.000000 17 C 1.401845 0.000000 18 C 2.312928 1.486576 0.000000 19 O 2.351245 2.357696 1.400826 0.000000 20 H 1.092447 2.235411 3.341718 3.352395 0.000000 21 H 2.247807 1.093991 2.225945 3.338648 2.732783 22 O 3.511999 2.493803 1.216702 2.222428 4.508363 23 O 2.491785 3.522985 3.378365 2.224624 2.911656 21 22 23 21 H 0.000000 22 O 2.872031 0.000000 23 O 4.518533 4.394360 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320217 -1.395839 0.196602 2 6 0 2.400103 -0.727327 -0.596122 3 6 0 2.401962 0.785836 -0.470190 4 6 0 1.299042 1.301650 0.390756 5 6 0 0.862280 0.561454 1.487977 6 6 0 0.883994 -0.825988 1.394675 7 1 0 3.383774 1.132442 -0.045582 8 1 0 3.385910 -1.140324 -0.241964 9 1 0 2.315651 -0.987087 -1.684884 10 1 0 1.221112 -2.485153 0.051701 11 1 0 1.122848 2.389233 0.360418 12 1 0 0.366503 1.054518 2.337686 13 1 0 0.414685 -1.445597 2.173651 14 1 0 2.299546 1.241088 -1.491473 15 6 0 -1.399795 1.173343 -0.245380 16 6 0 -0.248279 0.662611 -1.022259 17 6 0 -0.318824 -0.737175 -0.994104 18 6 0 -1.530597 -1.079763 -0.204073 19 8 0 -2.090665 0.091402 0.322243 20 1 0 0.227475 1.279928 -1.787777 21 1 0 0.024535 -1.445102 -1.754209 22 8 0 -2.148392 -2.107249 0.003207 23 8 0 -1.858775 2.277503 -0.018557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2694050 0.8501625 0.6510489 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9314945008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.004442 -0.002417 0.008658 Ang= -1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.487575217849E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9990 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 -0.004405208 0.001197959 0.002117728 2 6 0.002617824 0.003213399 0.000444981 3 6 0.004113829 -0.002086246 0.000255768 4 6 -0.001613825 -0.000530362 0.002015405 5 6 -0.000349774 -0.006776584 -0.001070994 6 6 -0.000227361 0.005986479 -0.001900652 7 1 0.000725102 -0.000200723 0.000384477 8 1 0.000650651 -0.000399801 0.000292791 9 1 0.001074577 0.003372157 0.000629356 10 1 0.000525576 -0.000577780 -0.001331395 11 1 0.000409373 0.000052747 -0.000749188 12 1 0.000145472 -0.000369605 0.000122239 13 1 -0.000228639 0.000277516 0.000133292 14 1 -0.003613030 -0.001352158 -0.000703081 15 6 -0.001906112 -0.003733323 0.001213851 16 6 -0.005236617 -0.007436708 -0.003097149 17 6 -0.005800023 0.007976026 -0.003173359 18 6 0.000121933 0.003788499 -0.000183542 19 8 0.007673388 -0.000716772 0.001180671 20 1 0.000781406 0.000422937 -0.000644942 21 1 -0.001125475 -0.002080984 -0.002508830 22 8 0.002766630 0.009969917 0.004619441 23 8 0.002900302 -0.009996587 0.001953134 ------------------------------------------------------------------- Cartesian Forces: Max 0.009996587 RMS 0.003271151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010685658 RMS 0.002580786 Search for a saddle point. Step number 31 out of a maximum of 138 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 --- -0.07343 -0.00127 0.00379 0.00758 0.01172 Eigenvalues --- 0.01406 0.01638 0.01785 0.02010 0.02162 Eigenvalues --- 0.02314 0.02355 0.02619 0.03028 0.03325 Eigenvalues --- 0.03917 0.04564 0.04605 0.04916 0.05484 Eigenvalues --- 0.05838 0.07181 0.07540 0.08019 0.08267 Eigenvalues --- 0.12199 0.12654 0.14176 0.14371 0.14676 Eigenvalues --- 0.15691 0.15885 0.16421 0.20022 0.21229 Eigenvalues --- 0.21761 0.24787 0.24826 0.25146 0.25337 Eigenvalues --- 0.28667 0.30872 0.30899 0.31076 0.31241 Eigenvalues --- 0.31347 0.33285 0.33430 0.33445 0.33579 Eigenvalues --- 0.33677 0.33936 0.34789 0.37235 0.40699 Eigenvalues --- 0.42682 0.42898 0.46466 0.49091 0.53731 Eigenvalues --- 0.59526 0.95778 0.99787 Eigenvectors required to have negative eigenvalues: R4 R13 D50 A40 D49 1 0.55465 0.52873 -0.16402 0.14820 0.13818 D7 D33 D1 D43 D32 1 -0.13290 0.13025 0.12839 0.12615 0.12541 RFO step: Lambda0=7.729542458D-07 Lambda=-4.24355628D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.03920207 RMS(Int)= 0.00099643 Iteration 2 RMS(Cart)= 0.00138036 RMS(Int)= 0.00022342 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00022341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82921 -0.00311 0.00000 -0.00337 -0.00348 2.82573 R2 2.63913 -0.00080 0.00000 -0.00300 -0.00300 2.63613 R3 2.08507 -0.00041 0.00000 -0.00052 -0.00052 2.08455 R4 4.02564 0.00041 0.00000 0.04011 0.03973 4.06537 R5 2.86935 0.00473 0.00000 0.00168 0.00146 2.87081 R6 2.12778 -0.00060 0.00000 -0.00025 -0.00025 2.12753 R7 2.12122 0.00066 0.00000 0.00084 0.00090 2.12212 R8 2.81799 -0.00122 0.00000 0.00050 0.00050 2.81849 R9 2.12490 -0.00041 0.00000 0.00234 0.00234 2.12723 R10 2.12185 0.00101 0.00000 -0.00116 -0.00115 2.12070 R11 2.63381 -0.00144 0.00000 0.00123 0.00134 2.63515 R12 2.08282 0.00007 0.00000 0.00001 0.00001 2.08283 R13 4.13983 -0.00041 0.00000 -0.03681 -0.03662 4.10321 R14 2.62813 0.00695 0.00000 0.00302 0.00314 2.63127 R15 2.07948 0.00034 0.00000 0.00004 0.00004 2.07952 R16 2.07953 0.00015 0.00000 0.00049 0.00049 2.08002 R17 4.41719 -0.00158 0.00000 -0.19525 -0.19503 4.22216 R18 3.95616 0.00149 0.00000 0.19378 0.19368 4.14984 R19 2.79678 0.00792 0.00000 0.00286 0.00291 2.79969 R20 2.65242 0.00996 0.00000 -0.00030 -0.00042 2.65200 R21 2.29994 0.01051 0.00000 0.00062 0.00062 2.30056 R22 2.64910 0.01069 0.00000 0.00152 0.00175 2.65085 R23 2.06443 0.00047 0.00000 0.00016 0.00012 2.06455 R24 2.80922 0.00811 0.00000 -0.00317 -0.00314 2.80608 R25 2.06734 0.00055 0.00000 -0.00174 -0.00159 2.06576 R26 2.64718 0.01013 0.00000 0.00210 0.00199 2.64916 R27 2.29923 0.01068 0.00000 0.00077 0.00077 2.30001 A1 2.09132 -0.00068 0.00000 0.00969 0.00919 2.10051 A2 2.02204 -0.00014 0.00000 0.00281 0.00260 2.02464 A3 2.07996 0.00103 0.00000 0.00508 0.00490 2.08485 A4 1.98444 0.00069 0.00000 -0.00153 -0.00174 1.98270 A5 1.87673 -0.00069 0.00000 0.00767 0.00755 1.88427 A6 1.93475 -0.00021 0.00000 -0.01120 -0.01084 1.92391 A7 1.91598 -0.00022 0.00000 -0.00540 -0.00512 1.91086 A8 1.88720 0.00031 0.00000 0.01380 0.01341 1.90061 A9 1.86092 0.00006 0.00000 -0.00379 -0.00363 1.85729 A10 1.97326 0.00081 0.00000 0.00291 0.00228 1.97554 A11 1.91726 -0.00022 0.00000 -0.00658 -0.00635 1.91091 A12 1.90551 0.00052 0.00000 0.00563 0.00534 1.91085 A13 1.89775 -0.00074 0.00000 -0.01498 -0.01489 1.88286 A14 1.89380 0.00001 0.00000 0.01778 0.01811 1.91192 A15 1.87353 -0.00044 0.00000 -0.00492 -0.00494 1.86859 A16 2.09738 -0.00087 0.00000 -0.00895 -0.00924 2.08814 A17 2.03048 0.00035 0.00000 0.00075 0.00083 2.03131 A18 2.08935 0.00063 0.00000 0.00282 0.00287 2.09222 A19 2.06248 -0.00010 0.00000 -0.00131 -0.00132 2.06117 A20 2.10727 -0.00022 0.00000 0.00126 0.00127 2.10854 A21 2.10116 0.00036 0.00000 -0.00017 -0.00016 2.10099 A22 2.05952 0.00053 0.00000 0.00306 0.00295 2.06246 A23 2.10683 -0.00046 0.00000 -0.00085 -0.00080 2.10602 A24 2.10316 -0.00001 0.00000 -0.00183 -0.00177 2.10139 A25 1.71919 0.00045 0.00000 0.04954 0.04952 1.76872 A26 1.79931 -0.00087 0.00000 -0.06398 -0.06359 1.73572 A27 1.90630 -0.00264 0.00000 0.00171 0.00123 1.90752 A28 2.35226 0.00045 0.00000 -0.00105 -0.00081 2.35145 A29 2.02453 0.00218 0.00000 -0.00059 -0.00036 2.02418 A30 1.87013 0.00109 0.00000 -0.00185 -0.00218 1.86795 A31 2.10792 0.00044 0.00000 0.00098 0.00078 2.10870 A32 2.21459 -0.00133 0.00000 -0.00724 -0.00692 2.20767 A33 1.85648 0.00123 0.00000 0.00531 0.00490 1.86137 A34 2.23497 -0.00039 0.00000 -0.01624 -0.01589 2.21908 A35 2.06685 -0.00037 0.00000 0.01674 0.01685 2.08370 A36 1.91018 -0.00283 0.00000 0.00001 -0.00066 1.90952 A37 2.34487 0.00030 0.00000 0.00360 0.00369 2.34856 A38 2.02530 0.00259 0.00000 -0.00127 -0.00117 2.02413 A39 1.87101 0.00341 0.00000 0.00584 0.00489 1.87589 A40 1.89797 -0.00018 0.00000 -0.01620 -0.01604 1.88194 A41 1.73172 0.00020 0.00000 0.03269 0.03260 1.76433 D1 -0.54985 0.00046 0.00000 0.05112 0.05106 -0.49878 D2 1.57505 0.00015 0.00000 0.04875 0.04882 1.62387 D3 -2.68024 -0.00029 0.00000 0.04262 0.04296 -2.63728 D4 3.03783 -0.00031 0.00000 0.00888 0.00871 3.04654 D5 -1.12046 -0.00062 0.00000 0.00651 0.00647 -1.11399 D6 0.90743 -0.00106 0.00000 0.00038 0.00061 0.90804 D7 0.60007 -0.00053 0.00000 -0.01780 -0.01789 0.58218 D8 -2.71762 -0.00012 0.00000 -0.01555 -0.01567 -2.73328 D9 -3.00231 -0.00005 0.00000 0.02532 0.02538 -2.97693 D10 -0.03681 0.00036 0.00000 0.02757 0.02760 -0.00921 D11 -0.02836 0.00001 0.00000 -0.05936 -0.05944 -0.08780 D12 2.09490 -0.00055 0.00000 -0.08138 -0.08148 2.01342 D13 -2.13820 -0.00090 0.00000 -0.08784 -0.08802 -2.22622 D14 -2.13130 0.00058 0.00000 -0.06428 -0.06427 -2.19557 D15 -0.00805 0.00002 0.00000 -0.08630 -0.08630 -0.09435 D16 2.04204 -0.00034 0.00000 -0.09276 -0.09284 1.94920 D17 2.12815 0.00044 0.00000 -0.06457 -0.06464 2.06350 D18 -2.03178 -0.00011 0.00000 -0.08659 -0.08668 -2.11847 D19 0.01830 -0.00047 0.00000 -0.09305 -0.09322 -0.07491 D20 0.45200 0.00112 0.00000 0.01972 0.01987 0.47187 D21 -1.73422 0.00016 0.00000 0.01953 0.02005 -1.71417 D22 2.48965 0.00022 0.00000 0.02079 0.02112 2.51077 D23 0.58949 -0.00040 0.00000 0.04106 0.04117 0.63067 D24 -2.93528 0.00005 0.00000 0.02683 0.02692 -2.90836 D25 -1.54471 -0.00013 0.00000 0.05827 0.05827 -1.48644 D26 1.21370 0.00032 0.00000 0.04404 0.04402 1.25772 D27 2.70597 0.00079 0.00000 0.06254 0.06253 2.76849 D28 -0.81881 0.00124 0.00000 0.04831 0.04827 -0.77054 D29 1.49585 0.00086 0.00000 0.01919 0.01887 1.51472 D30 -0.66179 -0.00047 0.00000 0.00066 0.00061 -0.66118 D31 -2.70985 0.00063 0.00000 0.01163 0.01140 -2.69845 D32 -0.59150 0.00066 0.00000 -0.00728 -0.00727 -0.59877 D33 2.71716 0.00037 0.00000 -0.00578 -0.00582 2.71134 D34 2.94614 0.00028 0.00000 0.00800 0.00806 2.95420 D35 -0.02838 -0.00001 0.00000 0.00950 0.00950 -0.01888 D36 -0.01966 0.00010 0.00000 -0.00167 -0.00175 -0.02141 D37 -2.98554 -0.00027 0.00000 -0.00401 -0.00407 -2.98961 D38 2.95547 0.00033 0.00000 -0.00302 -0.00305 2.95242 D39 -0.01041 -0.00004 0.00000 -0.00536 -0.00537 -0.01578 D40 0.56648 -0.00204 0.00000 -0.03685 -0.03738 0.52910 D41 -0.22275 0.00014 0.00000 -0.01362 -0.01321 -0.23596 D42 0.07557 -0.00089 0.00000 -0.03503 -0.03507 0.04050 D43 2.80165 -0.00082 0.00000 -0.05445 -0.05449 2.74717 D44 -3.05000 -0.00046 0.00000 -0.04109 -0.04106 -3.09106 D45 -0.32392 -0.00040 0.00000 -0.06051 -0.06047 -0.38440 D46 -0.13190 0.00146 0.00000 0.06616 0.06630 -0.06560 D47 2.99704 0.00112 0.00000 0.07094 0.07102 3.06806 D48 0.00906 -0.00024 0.00000 -0.00903 -0.00905 0.00001 D49 2.61494 0.00067 0.00000 0.00916 0.00917 2.62410 D50 -2.68403 -0.00092 0.00000 0.00925 0.00930 -2.67473 D51 -0.07815 -0.00001 0.00000 0.02744 0.02752 -0.05064 D52 2.29289 -0.00021 0.00000 0.03746 0.03786 2.33075 D53 -1.35192 0.00061 0.00000 0.01591 0.01618 -1.33574 D54 -0.09128 0.00136 0.00000 0.05071 0.05069 -0.04059 D55 2.96334 0.00236 0.00000 0.08640 0.08658 3.04992 D56 -2.75821 0.00062 0.00000 0.04615 0.04569 -2.71253 D57 0.29641 0.00162 0.00000 0.08184 0.08157 0.37798 D58 1.11353 0.00099 0.00000 0.02559 0.02556 1.13909 D59 -2.61870 0.00240 0.00000 0.04112 0.04105 -2.57765 D60 0.13792 -0.00165 0.00000 -0.07217 -0.07224 0.06568 D61 -2.93449 -0.00238 0.00000 -0.10083 -0.10094 -3.03543 Item Value Threshold Converged? Maximum Force 0.010686 0.000450 NO RMS Force 0.002581 0.000300 NO Maximum Displacement 0.149564 0.001800 NO RMS Displacement 0.039014 0.001200 NO Predicted change in Energy=-2.167239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326828 1.360834 0.290641 2 6 0 -2.401565 0.734281 -0.539013 3 6 0 -2.420338 -0.782971 -0.465066 4 6 0 -1.288428 -1.346489 0.325972 5 6 0 -0.831182 -0.668143 1.455263 6 6 0 -0.863559 0.723826 1.441977 7 1 0 -3.380253 -1.123736 0.014108 8 1 0 -3.391628 1.139618 -0.188313 9 1 0 -2.293952 1.044771 -1.612835 10 1 0 -1.216850 2.454182 0.194123 11 1 0 -1.114993 -2.430618 0.229034 12 1 0 -0.312390 -1.205029 2.263698 13 1 0 -0.383390 1.299864 2.247677 14 1 0 -2.401372 -1.208588 -1.503279 15 6 0 1.420231 -1.159087 -0.313065 16 6 0 0.239753 -0.654940 -1.052822 17 6 0 0.285576 0.745842 -0.993892 18 6 0 1.499242 1.099403 -0.214799 19 8 0 2.129056 -0.073564 0.224225 20 1 0 -0.230864 -1.257332 -1.833350 21 1 0 -0.100258 1.450648 -1.735080 22 8 0 2.058231 2.142729 0.068677 23 8 0 1.886035 -2.261950 -0.092170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495311 0.000000 3 C 2.522451 1.519169 0.000000 4 C 2.707826 2.513340 1.491481 0.000000 5 C 2.391393 2.900006 2.495249 1.394462 0.000000 6 C 1.394981 2.507966 2.886314 2.390018 1.392409 7 H 3.235137 2.171636 1.125684 2.126643 2.963487 8 H 2.131134 1.125839 2.171714 3.296766 3.539100 9 H 2.158343 1.122977 2.161941 3.238546 3.806179 10 H 1.103096 2.213391 3.515974 3.803632 3.389415 11 H 3.797865 3.501678 2.213694 1.102185 2.165757 12 H 3.392005 3.997595 3.473864 2.174268 1.100436 13 H 2.173427 3.486912 3.980745 3.393410 2.168292 14 H 3.312812 2.168997 1.122228 2.145651 3.392719 15 C 3.776347 4.271067 3.861934 2.789323 2.904629 16 C 2.884860 3.028282 2.727257 2.171325 2.727191 17 C 2.151299 2.725394 3.152602 2.932129 3.040537 18 C 2.882792 3.931249 4.355350 3.747790 3.368116 19 O 3.742331 4.664940 4.655681 3.648272 3.260673 20 H 3.545034 3.217727 2.625074 2.406047 3.394481 21 H 2.369828 2.690682 3.461901 3.672011 3.898951 22 O 3.481272 4.716227 5.376075 4.841588 4.262902 23 O 4.857324 5.249817 4.568509 3.330184 3.509706 6 7 8 9 10 6 C 0.000000 7 H 3.433080 0.000000 8 H 3.036752 2.272416 0.000000 9 H 3.388349 2.920517 1.800876 0.000000 10 H 2.162426 4.184999 2.569825 2.532131 0.000000 11 H 3.388947 2.624031 4.254859 4.106185 4.885987 12 H 2.167832 3.805135 4.581642 4.900582 4.300119 13 H 1.100698 4.454644 3.874174 4.314959 2.498838 14 H 3.843647 1.807725 2.867719 2.258577 4.207155 15 C 3.441109 4.811750 5.334191 4.510160 4.501905 16 C 3.056520 3.802966 4.141828 3.101982 3.652835 17 C 2.693409 4.236707 3.784950 2.669534 2.566532 18 C 2.910119 5.366956 4.891107 4.042995 3.062646 19 O 3.327836 5.612441 5.667447 4.918176 4.193506 20 H 3.879827 3.653710 4.294408 3.099135 4.342598 21 H 3.347326 4.521668 3.649979 2.234272 2.444521 22 O 3.526485 6.344280 5.547364 4.793172 3.292248 23 O 4.339208 5.388934 6.279620 5.542482 5.652589 11 12 13 14 15 11 H 0.000000 12 H 2.507209 0.000000 13 H 4.304260 2.505951 0.000000 14 H 2.479724 4.307432 4.943101 0.000000 15 C 2.887563 3.105446 3.982071 4.002961 0.000000 16 C 2.575174 3.406871 3.886240 2.735868 1.481531 17 C 3.680630 3.843872 3.355923 3.361392 2.319423 18 C 4.415003 3.838667 3.106167 4.711877 2.262007 19 O 4.009935 3.376436 3.506144 4.979691 1.403380 20 H 2.532135 4.098193 4.818433 2.196002 2.246560 21 H 4.466727 4.804982 3.995654 3.524257 3.338373 22 O 5.568713 4.652467 3.379345 5.795725 3.384489 23 O 3.022877 3.391204 4.828218 4.634938 1.217404 16 17 18 19 20 16 C 0.000000 17 C 1.402770 0.000000 18 C 2.316531 1.484916 0.000000 19 O 2.353362 2.356619 1.401877 0.000000 20 H 1.092511 2.232511 3.341732 3.347259 0.000000 21 H 2.239327 1.093151 2.234508 3.336456 2.712908 22 O 3.520167 2.494525 1.217110 2.222873 4.518637 23 O 2.493106 3.524398 3.385755 2.224455 2.919285 21 22 23 21 H 0.000000 22 O 2.896825 0.000000 23 O 4.519723 4.410977 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322740 -1.384568 0.235122 2 6 0 2.387299 -0.734987 -0.589930 3 6 0 2.412049 0.779098 -0.468237 4 6 0 1.293604 1.320368 0.356762 5 6 0 0.850662 0.607806 1.470577 6 6 0 0.878346 -0.783126 1.412727 7 1 0 3.379935 1.101833 0.007371 8 1 0 3.381050 -1.153983 -0.266796 9 1 0 2.263058 -1.010956 -1.671357 10 1 0 1.207836 -2.473996 0.105638 11 1 0 1.122278 2.407501 0.296770 12 1 0 0.345435 1.120208 2.303132 13 1 0 0.408101 -1.383103 2.206725 14 1 0 2.379340 1.237487 -1.492055 15 6 0 -1.424665 1.160829 -0.248121 16 6 0 -0.256719 0.677138 -1.020701 17 6 0 -0.306204 -0.724676 -1.005512 18 6 0 -1.509532 -1.099415 -0.220306 19 8 0 -2.129094 0.060772 0.264842 20 1 0 0.204426 1.302684 -1.788567 21 1 0 0.066517 -1.406679 -1.774232 22 8 0 -2.067702 -2.149658 0.038139 23 8 0 -1.883637 2.257413 0.014405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2658799 0.8535101 0.6513742 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9141184222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.004114 0.001103 -0.005118 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504891934646E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 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 -0.002628258 0.000434011 0.000764245 2 6 0.001857858 0.002855333 0.000745805 3 6 0.002399817 -0.001824102 0.000399007 4 6 -0.001292708 -0.000384412 0.001809218 5 6 -0.000225361 -0.005178570 -0.001233311 6 6 -0.000447345 0.004900739 -0.001567648 7 1 0.000426275 -0.000216062 -0.000127330 8 1 0.000682549 -0.000145555 0.000580783 9 1 0.000246975 0.001921132 0.000355705 10 1 0.000224401 -0.000535869 -0.000833313 11 1 0.000269675 0.000030452 -0.000390398 12 1 -0.000001072 -0.000328974 0.000073325 13 1 -0.000177141 0.000206116 0.000006609 14 1 -0.001491881 -0.000861699 -0.000200934 15 6 -0.000875660 -0.003463142 0.000750709 16 6 -0.005172261 -0.005703398 -0.003037382 17 6 -0.004937792 0.006109017 -0.002880982 18 6 0.000037265 0.003539128 -0.000362470 19 8 0.005775514 -0.000616076 0.002089600 20 1 0.000282026 0.000032576 -0.000622619 21 1 -0.000662997 -0.000731179 -0.001364308 22 8 0.002830602 0.009010155 0.003378996 23 8 0.002879519 -0.009049622 0.001666694 ------------------------------------------------------------------- Cartesian Forces: Max 0.009049622 RMS 0.002686842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009810674 RMS 0.002245962 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 15 16 19 20 21 26 27 30 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 --- -0.07679 -0.01635 0.00556 0.00711 0.01106 Eigenvalues --- 0.01407 0.01548 0.01752 0.02002 0.02160 Eigenvalues --- 0.02280 0.02347 0.02562 0.03001 0.03288 Eigenvalues --- 0.03901 0.04573 0.04612 0.04906 0.05464 Eigenvalues --- 0.05802 0.07176 0.07529 0.08095 0.08211 Eigenvalues --- 0.12215 0.12573 0.14354 0.14467 0.14640 Eigenvalues --- 0.15699 0.15886 0.16433 0.20032 0.21219 Eigenvalues --- 0.21766 0.24829 0.24862 0.25257 0.25422 Eigenvalues --- 0.28714 0.30872 0.30896 0.31132 0.31256 Eigenvalues --- 0.31381 0.33310 0.33430 0.33447 0.33582 Eigenvalues --- 0.33687 0.33991 0.34970 0.37258 0.40722 Eigenvalues --- 0.42924 0.43003 0.46583 0.49125 0.57083 Eigenvalues --- 0.59622 0.95779 1.02261 Eigenvectors required to have negative eigenvalues: R4 R13 D50 D49 A40 1 0.55361 0.52208 -0.16991 0.14630 0.14317 D33 R22 D7 D32 D23 1 0.12747 -0.12727 -0.12718 0.12384 -0.12331 RFO step: Lambda0=7.921566567D-07 Lambda=-1.63595131D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07824575 RMS(Int)= 0.00500350 Iteration 2 RMS(Cart)= 0.00733485 RMS(Int)= 0.00129430 Iteration 3 RMS(Cart)= 0.00005631 RMS(Int)= 0.00129397 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00129397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82573 -0.00284 0.00000 -0.00250 -0.00285 2.82287 R2 2.63613 -0.00102 0.00000 0.00617 0.00599 2.64212 R3 2.08455 -0.00044 0.00000 0.00127 0.00127 2.08582 R4 4.06537 0.00008 0.00000 -0.00537 -0.00459 4.06077 R5 2.87081 0.00368 0.00000 0.00069 0.00040 2.87121 R6 2.12753 -0.00047 0.00000 0.00285 0.00285 2.13038 R7 2.12212 0.00034 0.00000 -0.00450 -0.00447 2.11765 R8 2.81849 -0.00100 0.00000 -0.00137 -0.00102 2.81747 R9 2.12723 -0.00035 0.00000 0.00205 0.00205 2.12929 R10 2.12070 0.00066 0.00000 -0.00358 -0.00485 2.11585 R11 2.63515 -0.00145 0.00000 0.00616 0.00659 2.64174 R12 2.08283 0.00005 0.00000 0.00070 0.00070 2.08353 R13 4.10321 -0.00015 0.00000 -0.05618 -0.05456 4.04865 R14 2.63127 0.00535 0.00000 -0.00228 -0.00201 2.62926 R15 2.07952 0.00021 0.00000 0.00048 0.00048 2.08000 R16 2.08002 0.00004 0.00000 0.00069 0.00069 2.08071 R17 4.22216 -0.00059 0.00000 0.04331 0.04399 4.26615 R18 4.14984 0.00072 0.00000 0.02989 0.02738 4.17723 R19 2.79969 0.00734 0.00000 -0.00066 -0.00080 2.79888 R20 2.65200 0.00883 0.00000 -0.00444 -0.00456 2.64745 R21 2.30056 0.00960 0.00000 -0.00408 -0.00408 2.29648 R22 2.65085 0.00924 0.00000 0.00161 0.00164 2.65249 R23 2.06455 0.00043 0.00000 0.00277 0.00257 2.06712 R24 2.80608 0.00720 0.00000 -0.00739 -0.00721 2.79887 R25 2.06576 0.00065 0.00000 -0.00125 -0.00107 2.06468 R26 2.64916 0.00916 0.00000 -0.00240 -0.00234 2.64682 R27 2.30001 0.00981 0.00000 -0.00365 -0.00365 2.29636 A1 2.10051 -0.00057 0.00000 -0.01559 -0.01675 2.08376 A2 2.02464 -0.00010 0.00000 0.00715 0.00777 2.03240 A3 2.08485 0.00074 0.00000 0.00787 0.00846 2.09331 A4 1.98270 0.00059 0.00000 -0.00319 -0.00480 1.97790 A5 1.88427 -0.00056 0.00000 -0.01340 -0.01264 1.87163 A6 1.92391 -0.00034 0.00000 0.00202 0.00046 1.92438 A7 1.91086 -0.00010 0.00000 -0.01180 -0.01211 1.89875 A8 1.90061 0.00027 0.00000 0.03003 0.03153 1.93214 A9 1.85729 0.00010 0.00000 -0.00445 -0.00366 1.85363 A10 1.97554 0.00056 0.00000 0.00656 0.00417 1.97971 A11 1.91091 -0.00017 0.00000 -0.00956 -0.00867 1.90224 A12 1.91085 0.00032 0.00000 0.02046 0.02090 1.93175 A13 1.88286 -0.00042 0.00000 -0.00889 -0.00797 1.87488 A14 1.91192 -0.00009 0.00000 0.00539 0.00592 1.91784 A15 1.86859 -0.00026 0.00000 -0.01582 -0.01653 1.85206 A16 2.08814 -0.00074 0.00000 0.00484 0.00432 2.09246 A17 2.03131 0.00036 0.00000 -0.00348 -0.00328 2.02803 A18 2.09222 0.00047 0.00000 0.00221 0.00244 2.09466 A19 2.06117 -0.00008 0.00000 0.00014 -0.00008 2.06109 A20 2.10854 -0.00023 0.00000 -0.00127 -0.00114 2.10740 A21 2.10099 0.00034 0.00000 0.00004 0.00013 2.10112 A22 2.06246 0.00047 0.00000 -0.00384 -0.00466 2.05780 A23 2.10602 -0.00043 0.00000 0.00222 0.00258 2.10861 A24 2.10139 0.00001 0.00000 0.00086 0.00130 2.10269 A25 1.76872 0.00017 0.00000 -0.04709 -0.05437 1.71435 A26 1.73572 -0.00012 0.00000 0.01830 0.01668 1.75240 A27 1.90752 -0.00249 0.00000 0.00122 0.00011 1.90764 A28 2.35145 0.00035 0.00000 0.00077 0.00132 2.35277 A29 2.02418 0.00214 0.00000 -0.00197 -0.00142 2.02276 A30 1.86795 0.00103 0.00000 -0.00342 -0.00314 1.86481 A31 2.10870 -0.00009 0.00000 0.00140 0.00049 2.10919 A32 2.20767 -0.00079 0.00000 -0.01039 -0.01044 2.19723 A33 1.86137 0.00110 0.00000 0.00450 0.00325 1.86462 A34 2.21908 -0.00040 0.00000 -0.02099 -0.02257 2.19651 A35 2.08370 -0.00041 0.00000 0.03927 0.04132 2.12501 A36 1.90952 -0.00255 0.00000 -0.00072 -0.00174 1.90778 A37 2.34856 0.00020 0.00000 0.00524 0.00512 2.35368 A38 2.02413 0.00238 0.00000 -0.00231 -0.00243 2.02170 A39 1.87589 0.00297 0.00000 0.00493 0.00356 1.87945 A40 1.88194 -0.00034 0.00000 -0.06140 -0.06211 1.81983 A41 1.76433 0.00010 0.00000 0.07830 0.07276 1.83708 D1 -0.49878 0.00015 0.00000 -0.10809 -0.10774 -0.60652 D2 1.62387 0.00001 0.00000 -0.13470 -0.13478 1.48909 D3 -2.63728 -0.00037 0.00000 -0.14652 -0.14598 -2.78326 D4 3.04654 -0.00021 0.00000 -0.10867 -0.10857 2.93798 D5 -1.11399 -0.00035 0.00000 -0.13528 -0.13561 -1.24960 D6 0.90804 -0.00073 0.00000 -0.14710 -0.14681 0.76124 D7 0.58218 -0.00032 0.00000 0.03876 0.03844 0.62063 D8 -2.73328 0.00000 0.00000 0.03392 0.03359 -2.69969 D9 -2.97693 -0.00015 0.00000 0.03893 0.03886 -2.93807 D10 -0.00921 0.00017 0.00000 0.03410 0.03401 0.02480 D11 -0.08780 0.00013 0.00000 0.11546 0.11516 0.02736 D12 2.01342 -0.00015 0.00000 0.10176 0.10171 2.11512 D13 -2.22622 -0.00037 0.00000 0.08895 0.08865 -2.13757 D14 -2.19557 0.00053 0.00000 0.14326 0.14283 -2.05274 D15 -0.09435 0.00024 0.00000 0.12955 0.12937 0.03502 D16 1.94920 0.00002 0.00000 0.11675 0.11632 2.06552 D17 2.06350 0.00031 0.00000 0.13829 0.13639 2.19990 D18 -2.11847 0.00002 0.00000 0.12458 0.12294 -1.99553 D19 -0.07491 -0.00020 0.00000 0.11178 0.10988 0.03497 D20 0.47187 0.00066 0.00000 0.14740 0.14521 0.61708 D21 -1.71417 -0.00004 0.00000 0.12924 0.12854 -1.58564 D22 2.51077 -0.00012 0.00000 0.13008 0.12847 2.63924 D23 0.63067 -0.00040 0.00000 -0.07047 -0.07025 0.56042 D24 -2.90836 -0.00005 0.00000 -0.06055 -0.06041 -2.96877 D25 -1.48644 -0.00026 0.00000 -0.05640 -0.05645 -1.54289 D26 1.25772 0.00010 0.00000 -0.04648 -0.04661 1.21111 D27 2.76849 0.00033 0.00000 -0.03556 -0.03559 2.73290 D28 -0.77054 0.00069 0.00000 -0.02564 -0.02575 -0.79629 D29 1.51472 0.00062 0.00000 0.10075 0.09912 1.61384 D30 -0.66118 -0.00024 0.00000 0.07502 0.07505 -0.58613 D31 -2.69845 0.00045 0.00000 0.09144 0.09046 -2.60799 D32 -0.59877 0.00045 0.00000 -0.00019 -0.00019 -0.59896 D33 2.71134 0.00024 0.00000 0.00709 0.00695 2.71828 D34 2.95420 0.00012 0.00000 -0.00919 -0.00913 2.94507 D35 -0.01888 -0.00009 0.00000 -0.00191 -0.00199 -0.02087 D36 -0.02141 0.00012 0.00000 0.01619 0.01590 -0.00551 D37 -2.98961 -0.00016 0.00000 0.02086 0.02061 -2.96900 D38 2.95242 0.00027 0.00000 0.00880 0.00866 2.96109 D39 -0.01578 -0.00001 0.00000 0.01348 0.01337 -0.00241 D40 0.52910 -0.00101 0.00000 -0.21567 -0.21582 0.31327 D41 -0.23596 0.00049 0.00000 -0.11116 -0.10964 -0.34559 D42 0.04050 -0.00037 0.00000 -0.03422 -0.03484 0.00566 D43 2.74717 -0.00027 0.00000 -0.06262 -0.06380 2.68337 D44 -3.09106 -0.00018 0.00000 -0.03753 -0.03735 -3.12841 D45 -0.38440 -0.00008 0.00000 -0.06593 -0.06631 -0.45070 D46 -0.06560 0.00063 0.00000 0.07813 0.07852 0.01292 D47 3.06806 0.00048 0.00000 0.08076 0.08051 -3.13461 D48 0.00001 -0.00014 0.00000 -0.02146 -0.02081 -0.02081 D49 2.62410 0.00041 0.00000 0.03775 0.03884 2.66294 D50 -2.67473 -0.00051 0.00000 0.00505 0.00635 -2.66838 D51 -0.05064 0.00003 0.00000 0.06426 0.06600 0.01536 D52 2.33075 -0.00025 0.00000 0.09905 0.10314 2.43389 D53 -1.33574 0.00039 0.00000 0.06749 0.07109 -1.26465 D54 -0.04059 0.00061 0.00000 0.07085 0.07024 0.02966 D55 3.04992 0.00125 0.00000 0.12865 0.12910 -3.10417 D56 -2.71253 0.00016 0.00000 0.03735 0.03552 -2.67701 D57 0.37798 0.00080 0.00000 0.09516 0.09437 0.47235 D58 1.13909 0.00032 0.00000 0.13098 0.13344 1.27253 D59 -2.57765 0.00130 0.00000 0.18494 0.18782 -2.38984 D60 0.06568 -0.00072 0.00000 -0.09181 -0.09169 -0.02601 D61 -3.03543 -0.00119 0.00000 -0.13785 -0.13829 3.10947 Item Value Threshold Converged? Maximum Force 0.009811 0.000450 NO RMS Force 0.002246 0.000300 NO Maximum Displacement 0.297419 0.001800 NO RMS Displacement 0.078609 0.001200 NO Predicted change in Energy=-5.552363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278029 1.362062 0.286045 2 6 0 -2.402819 0.772828 -0.500778 3 6 0 -2.399644 -0.746522 -0.509665 4 6 0 -1.297209 -1.341774 0.298548 5 6 0 -0.837733 -0.682507 1.442451 6 6 0 -0.830676 0.708813 1.438419 7 1 0 -3.372309 -1.117748 -0.078701 8 1 0 -3.362882 1.131209 -0.030926 9 1 0 -2.397267 1.175142 -1.546669 10 1 0 -1.110177 2.446509 0.167298 11 1 0 -1.146415 -2.428595 0.190322 12 1 0 -0.341148 -1.239432 2.251620 13 1 0 -0.330670 1.267046 2.245086 14 1 0 -2.355826 -1.135728 -1.558586 15 6 0 1.439397 -1.147845 -0.257290 16 6 0 0.256656 -0.714809 -1.036568 17 6 0 0.267604 0.688753 -1.046362 18 6 0 1.440697 1.114147 -0.248521 19 8 0 2.135535 -0.018775 0.193604 20 1 0 -0.171082 -1.358207 -1.810931 21 1 0 -0.161767 1.326623 -1.822572 22 8 0 1.902062 2.185147 0.093185 23 8 0 1.913974 -2.222787 0.052701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493801 0.000000 3 C 2.517400 1.519379 0.000000 4 C 2.703933 2.516513 1.490938 0.000000 5 C 2.389854 2.888535 2.500885 1.397950 0.000000 6 C 1.398151 2.497242 2.893907 2.392042 1.391344 7 H 3.266268 2.166180 1.126772 2.120977 2.987878 8 H 2.121409 1.127350 2.163999 3.239013 3.440463 9 H 2.155568 1.120615 2.183615 3.309051 3.849396 10 H 1.103767 2.217760 3.509481 3.795168 3.389836 11 H 3.794149 3.507889 2.211320 1.102557 2.170699 12 H 3.392492 3.984390 3.479233 2.176928 1.100688 13 H 2.178156 3.475317 3.990460 3.395461 2.168432 14 H 3.286832 2.182602 1.119659 2.147573 3.393558 15 C 3.738884 4.302429 3.868203 2.799210 2.879406 16 C 2.901371 3.094017 2.708240 2.142456 2.710031 17 C 2.148868 2.726883 3.076081 2.894903 3.048987 18 C 2.781850 3.866878 4.275337 3.718462 3.358362 19 O 3.683432 4.658912 4.646725 3.680363 3.292489 20 H 3.608670 3.352381 2.652158 2.391304 3.389025 21 H 2.386118 2.660103 3.321107 3.592871 3.892802 22 O 3.290538 4.569402 5.240495 4.766202 4.189324 23 O 4.805672 5.283442 4.593792 3.338911 3.446123 6 7 8 9 10 6 C 0.000000 7 H 3.478200 0.000000 8 H 2.957949 2.249484 0.000000 9 H 3.403296 2.891882 1.797727 0.000000 10 H 2.171050 4.228674 2.616102 2.492120 0.000000 11 H 3.391278 2.597171 4.199272 4.191502 4.875294 12 H 2.167161 3.825328 4.467754 4.948210 4.303715 13 H 1.101064 4.509856 3.793811 4.319338 2.513159 14 H 3.835421 1.795444 2.913230 2.311272 4.166863 15 C 3.387600 4.815113 5.320453 4.666771 4.427187 16 C 3.055250 3.774818 4.185708 3.297790 3.648487 17 C 2.716755 4.177174 3.795696 2.754708 2.541842 18 C 2.858181 5.308033 4.808535 4.052021 2.907757 19 O 3.298083 5.623009 5.621874 5.000028 4.075900 20 H 3.907161 3.647779 4.421899 3.382837 4.389892 21 H 3.385733 4.395863 3.673598 2.257549 2.472491 22 O 3.384830 6.225564 5.370831 4.710993 3.024464 23 O 4.248247 5.402145 6.253119 5.717579 5.564257 11 12 13 14 15 11 H 0.000000 12 H 2.512272 0.000000 13 H 4.306421 2.506508 0.000000 14 H 2.488546 4.311304 4.933812 0.000000 15 C 2.920120 3.077882 3.902143 4.012137 0.000000 16 C 2.531981 3.383013 3.878396 2.697172 1.481105 17 C 3.639601 3.868483 3.394995 3.236277 2.317073 18 C 4.408713 3.868464 3.062547 4.603455 2.262009 19 O 4.071663 3.443746 3.456021 4.948745 1.400968 20 H 2.470226 4.067843 4.834118 2.210493 2.247598 21 H 4.372978 4.818283 4.071599 3.308589 3.337188 22 O 5.530756 4.628020 3.233988 5.646784 3.383153 23 O 3.070387 3.299669 4.692965 4.691390 1.215245 16 17 18 19 20 16 C 0.000000 17 C 1.403639 0.000000 18 C 2.316906 1.481100 0.000000 19 O 2.351165 2.351017 1.400638 0.000000 20 H 1.093873 2.228689 3.339384 3.336573 0.000000 21 H 2.227178 1.092583 2.256251 3.339559 2.684871 22 O 3.520433 2.491829 1.215180 2.218528 4.525366 23 O 2.491427 3.520731 3.383764 2.219598 2.927129 21 22 23 21 H 0.000000 22 O 2.943904 0.000000 23 O 4.519255 4.408137 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295031 -1.342511 0.271236 2 6 0 2.407342 -0.721763 -0.509069 3 6 0 2.373391 0.797215 -0.500785 4 6 0 1.259449 1.360845 0.314292 5 6 0 0.813877 0.679528 1.450750 6 6 0 0.834999 -0.711516 1.430996 7 1 0 3.338510 1.183176 -0.065819 8 1 0 3.374654 -1.065906 -0.043461 9 1 0 2.409520 -1.112267 -1.559440 10 1 0 1.149130 -2.428725 0.140270 11 1 0 1.086630 2.445542 0.218381 12 1 0 0.306438 1.217103 2.266246 13 1 0 0.346724 -1.288839 2.231388 14 1 0 2.321280 1.197277 -1.545232 15 6 0 -1.472890 1.117811 -0.243234 16 6 0 -0.281932 0.717653 -1.027559 17 6 0 -0.264455 -0.685642 -1.053213 18 6 0 -1.428372 -1.143697 -0.260030 19 8 0 -2.145837 -0.030149 0.194990 20 1 0 0.132378 1.378289 -1.794674 21 1 0 0.177437 -1.305875 -1.836654 22 8 0 -1.867814 -2.227615 0.069630 23 8 0 -1.969018 2.179350 0.078965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2660791 0.8712819 0.6620676 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2319653680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.004652 0.004161 -0.016528 Ang= 2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.506847109056E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9989 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 -0.000173847 -0.000011767 -0.002123597 2 6 0.000312336 0.003253371 0.002760040 3 6 -0.001249380 -0.002391948 0.002266431 4 6 0.002620584 0.000076001 -0.001643200 5 6 -0.000335505 -0.002786706 -0.000438843 6 6 0.000725349 0.002469605 -0.001218525 7 1 -0.000049342 0.000087248 0.000095484 8 1 0.000305608 0.000229330 -0.000193180 9 1 0.000711002 -0.000557853 -0.000919186 10 1 -0.000580847 -0.000929447 0.000467011 11 1 -0.000430280 -0.000130615 0.000819308 12 1 -0.000522409 -0.000411593 0.000033286 13 1 -0.000412272 0.000206347 -0.000319836 14 1 0.000130935 0.000363452 -0.001982528 15 6 -0.000800479 -0.001694013 -0.002142362 16 6 -0.008492558 -0.009177731 -0.002559261 17 6 -0.010248598 0.008790132 -0.000105787 18 6 -0.001021190 0.001934262 -0.003133946 19 8 0.006574224 -0.000436635 0.005562802 20 1 0.001021768 -0.000109462 -0.000514276 21 1 0.001493333 0.000741605 -0.000901306 22 8 0.005391429 0.014279613 0.003020763 23 8 0.005030141 -0.013793197 0.003170706 ------------------------------------------------------------------- Cartesian Forces: Max 0.014279613 RMS 0.003778094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015481740 RMS 0.003020477 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 12 13 15 16 17 18 19 20 21 25 26 27 28 29 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 --- -0.07798 -0.00509 0.00158 0.00718 0.00988 Eigenvalues --- 0.01410 0.01486 0.01819 0.01927 0.02166 Eigenvalues --- 0.02221 0.02431 0.02679 0.03001 0.03215 Eigenvalues --- 0.03810 0.04396 0.04457 0.04920 0.05403 Eigenvalues --- 0.05786 0.07188 0.07431 0.08080 0.08282 Eigenvalues --- 0.12317 0.12658 0.14313 0.14603 0.14796 Eigenvalues --- 0.15678 0.15866 0.16488 0.19956 0.21280 Eigenvalues --- 0.21799 0.24839 0.24910 0.25329 0.25734 Eigenvalues --- 0.28784 0.30881 0.30915 0.31116 0.31324 Eigenvalues --- 0.31433 0.33368 0.33446 0.33469 0.33587 Eigenvalues --- 0.33700 0.34058 0.35053 0.37382 0.41080 Eigenvalues --- 0.42945 0.43096 0.46628 0.49038 0.58929 Eigenvalues --- 0.59719 0.95782 1.05383 Eigenvectors required to have negative eigenvalues: R4 R13 D7 D1 D8 1 -0.56540 -0.54956 0.15270 -0.14343 0.13279 R22 D2 A40 R2 R11 1 0.13058 -0.12887 -0.12743 0.12715 0.12495 RFO step: Lambda0=2.136007757D-04 Lambda=-5.09316073D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.04657657 RMS(Int)= 0.00149847 Iteration 2 RMS(Cart)= 0.00229127 RMS(Int)= 0.00034475 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00034475 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82287 -0.00251 0.00000 0.00148 0.00137 2.82424 R2 2.64212 -0.00066 0.00000 -0.00516 -0.00522 2.63691 R3 2.08582 -0.00105 0.00000 0.00168 0.00168 2.08750 R4 4.06077 -0.00144 0.00000 0.01332 0.01312 4.07389 R5 2.87121 0.00293 0.00000 0.00480 0.00435 2.87556 R6 2.13038 -0.00027 0.00000 -0.00239 -0.00239 2.12800 R7 2.11765 0.00076 0.00000 0.00226 0.00239 2.12004 R8 2.81747 0.00010 0.00000 -0.00161 -0.00158 2.81588 R9 2.12929 0.00005 0.00000 -0.00290 -0.00290 2.12639 R10 2.11585 0.00137 0.00000 0.00066 0.00036 2.11621 R11 2.64174 -0.00095 0.00000 -0.00191 -0.00176 2.63999 R12 2.08353 -0.00001 0.00000 0.00090 0.00090 2.08443 R13 4.04865 -0.00100 0.00000 -0.00201 -0.00191 4.04674 R14 2.62926 0.00312 0.00000 0.01273 0.01283 2.64209 R15 2.08000 0.00000 0.00000 0.00080 0.00080 2.08080 R16 2.08071 -0.00032 0.00000 0.00129 0.00129 2.08200 R17 4.26615 0.00031 0.00000 -0.21204 -0.21169 4.05446 R18 4.17723 0.00040 0.00000 0.18515 0.18483 4.36206 R19 2.79888 0.00912 0.00000 0.00765 0.00757 2.80645 R20 2.64745 0.01185 0.00000 0.00067 0.00037 2.64781 R21 2.29648 0.01497 0.00000 0.00051 0.00051 2.29699 R22 2.65249 0.01232 0.00000 0.00735 0.00796 2.66046 R23 2.06712 0.00030 0.00000 -0.00082 -0.00058 2.06655 R24 2.79887 0.00874 0.00000 0.00340 0.00363 2.80250 R25 2.06468 0.00023 0.00000 0.00450 0.00467 2.06935 R26 2.64682 0.01224 0.00000 0.00301 0.00289 2.64971 R27 2.29636 0.01548 0.00000 0.00007 0.00007 2.29643 A1 2.08376 -0.00037 0.00000 0.01594 0.01531 2.09907 A2 2.03240 0.00007 0.00000 -0.00574 -0.00603 2.02637 A3 2.09331 0.00024 0.00000 0.00663 0.00654 2.09985 A4 1.97790 0.00033 0.00000 0.00329 0.00304 1.98095 A5 1.87163 0.00015 0.00000 0.01125 0.01114 1.88278 A6 1.92438 -0.00047 0.00000 -0.01762 -0.01732 1.90705 A7 1.89875 -0.00024 0.00000 0.00539 0.00551 1.90426 A8 1.93214 0.00003 0.00000 -0.00737 -0.00792 1.92422 A9 1.85363 0.00021 0.00000 0.00637 0.00665 1.86027 A10 1.97971 0.00036 0.00000 0.00207 0.00192 1.98163 A11 1.90224 -0.00038 0.00000 0.00140 0.00174 1.90398 A12 1.93175 0.00003 0.00000 -0.01296 -0.01372 1.91803 A13 1.87488 0.00021 0.00000 -0.00510 -0.00523 1.86966 A14 1.91784 -0.00052 0.00000 0.01493 0.01560 1.93344 A15 1.85206 0.00030 0.00000 -0.00041 -0.00034 1.85172 A16 2.09246 -0.00095 0.00000 -0.00068 -0.00097 2.09148 A17 2.02803 0.00069 0.00000 -0.00716 -0.00726 2.02077 A18 2.09466 0.00007 0.00000 -0.00256 -0.00259 2.09207 A19 2.06109 0.00000 0.00000 0.00117 0.00104 2.06213 A20 2.10740 -0.00047 0.00000 0.00542 0.00546 2.11286 A21 2.10112 0.00050 0.00000 -0.00465 -0.00464 2.09648 A22 2.05780 0.00060 0.00000 0.00226 0.00195 2.05975 A23 2.10861 -0.00065 0.00000 0.00562 0.00577 2.11437 A24 2.10269 0.00013 0.00000 -0.00705 -0.00693 2.09576 A25 1.71435 0.00057 0.00000 0.06054 0.06048 1.77483 A26 1.75240 -0.00044 0.00000 -0.03048 -0.03060 1.72180 A27 1.90764 -0.00293 0.00000 -0.00018 -0.00039 1.90725 A28 2.35277 0.00012 0.00000 -0.00003 0.00003 2.35280 A29 2.02276 0.00281 0.00000 0.00030 0.00035 2.02311 A30 1.86481 0.00116 0.00000 -0.00177 -0.00218 1.86263 A31 2.10919 -0.00050 0.00000 -0.00915 -0.01046 2.09873 A32 2.19723 -0.00099 0.00000 -0.01195 -0.01149 2.18574 A33 1.86462 0.00154 0.00000 0.00091 -0.00008 1.86455 A34 2.19651 -0.00076 0.00000 -0.01489 -0.01538 2.18114 A35 2.12501 -0.00131 0.00000 -0.01859 -0.01994 2.10507 A36 1.90778 -0.00310 0.00000 -0.00035 -0.00007 1.90771 A37 2.35368 0.00005 0.00000 0.00042 0.00028 2.35396 A38 2.02170 0.00304 0.00000 -0.00011 -0.00026 2.02144 A39 1.87945 0.00336 0.00000 0.00223 0.00189 1.88134 A40 1.81983 0.00076 0.00000 -0.04168 -0.04093 1.77890 A41 1.83708 -0.00024 0.00000 0.01662 0.01667 1.85376 D1 -0.60652 0.00021 0.00000 0.05492 0.05491 -0.55161 D2 1.48909 0.00022 0.00000 0.07128 0.07140 1.56048 D3 -2.78326 0.00030 0.00000 0.07595 0.07635 -2.70691 D4 2.93798 0.00031 0.00000 0.00979 0.00976 2.94774 D5 -1.24960 0.00031 0.00000 0.02614 0.02625 -1.22335 D6 0.76124 0.00039 0.00000 0.03081 0.03120 0.79244 D7 0.62063 -0.00017 0.00000 -0.04892 -0.04889 0.57173 D8 -2.69969 0.00035 0.00000 -0.04448 -0.04458 -2.74428 D9 -2.93807 -0.00032 0.00000 -0.00495 -0.00463 -2.94270 D10 0.02480 0.00021 0.00000 -0.00052 -0.00032 0.02447 D11 0.02736 -0.00005 0.00000 -0.03838 -0.03839 -0.01102 D12 2.11512 0.00019 0.00000 -0.04253 -0.04256 2.07256 D13 -2.13757 0.00035 0.00000 -0.04959 -0.04973 -2.18729 D14 -2.05274 -0.00028 0.00000 -0.05830 -0.05827 -2.11101 D15 0.03502 -0.00004 0.00000 -0.06245 -0.06244 -0.02742 D16 2.06552 0.00012 0.00000 -0.06951 -0.06961 1.99591 D17 2.19990 -0.00040 0.00000 -0.06501 -0.06504 2.13486 D18 -1.99553 -0.00016 0.00000 -0.06916 -0.06921 -2.06474 D19 0.03497 0.00000 0.00000 -0.07622 -0.07638 -0.04141 D20 0.61708 -0.00079 0.00000 0.01182 0.01199 0.62907 D21 -1.58564 -0.00089 0.00000 0.02597 0.02619 -1.55945 D22 2.63924 -0.00074 0.00000 0.01973 0.01999 2.65922 D23 0.56042 0.00005 0.00000 0.01607 0.01629 0.57670 D24 -2.96877 -0.00043 0.00000 -0.01281 -0.01258 -2.98135 D25 -1.54289 0.00015 0.00000 0.01654 0.01652 -1.52637 D26 1.21111 -0.00033 0.00000 -0.01234 -0.01235 1.19876 D27 2.73290 -0.00005 0.00000 0.01211 0.01175 2.74465 D28 -0.79629 -0.00053 0.00000 -0.01677 -0.01711 -0.81340 D29 1.61384 0.00054 0.00000 0.01641 0.01584 1.62968 D30 -0.58613 0.00043 0.00000 0.01220 0.01200 -0.57413 D31 -2.60799 0.00028 0.00000 0.01099 0.01053 -2.59746 D32 -0.59896 -0.00001 0.00000 -0.00765 -0.00780 -0.60676 D33 2.71828 -0.00027 0.00000 -0.01962 -0.01973 2.69855 D34 2.94507 0.00036 0.00000 0.02334 0.02326 2.96833 D35 -0.02087 0.00010 0.00000 0.01137 0.01132 -0.00954 D36 -0.00551 0.00042 0.00000 0.02475 0.02470 0.01920 D37 -2.96900 -0.00002 0.00000 0.01899 0.01910 -2.94991 D38 2.96109 0.00058 0.00000 0.03773 0.03757 2.99866 D39 -0.00241 0.00014 0.00000 0.03197 0.03197 0.02956 D40 0.31327 -0.00102 0.00000 -0.03733 -0.03771 0.27557 D41 -0.34559 0.00001 0.00000 -0.01936 -0.01820 -0.36379 D42 0.00566 -0.00009 0.00000 -0.05376 -0.05388 -0.04822 D43 2.68337 -0.00094 0.00000 -0.10064 -0.10048 2.58289 D44 -3.12841 0.00022 0.00000 -0.06975 -0.06984 3.08494 D45 -0.45070 -0.00063 0.00000 -0.11662 -0.11643 -0.56713 D46 0.01292 -0.00047 0.00000 0.03269 0.03285 0.04576 D47 -3.13461 -0.00072 0.00000 0.04530 0.04543 -3.08918 D48 -0.02081 0.00054 0.00000 0.05133 0.05143 0.03062 D49 2.66294 -0.00090 0.00000 -0.02476 -0.02467 2.63827 D50 -2.66838 0.00123 0.00000 0.10008 0.10045 -2.56793 D51 0.01536 -0.00021 0.00000 0.02399 0.02435 0.03971 D52 2.43389 0.00124 0.00000 0.06965 0.07005 2.50394 D53 -1.26465 0.00084 0.00000 0.01636 0.01697 -1.24768 D54 0.02966 -0.00094 0.00000 -0.03337 -0.03346 -0.00380 D55 -3.10417 -0.00097 0.00000 -0.02715 -0.02702 -3.13119 D56 -2.67701 0.00030 0.00000 0.03802 0.03750 -2.63951 D57 0.47235 0.00027 0.00000 0.04425 0.04394 0.51629 D58 1.27253 -0.00057 0.00000 0.05213 0.05222 1.32475 D59 -2.38984 -0.00150 0.00000 -0.02969 -0.02867 -2.41851 D60 -0.02601 0.00084 0.00000 -0.00041 -0.00046 -0.02647 D61 3.10947 0.00086 0.00000 -0.00531 -0.00553 3.10394 Item Value Threshold Converged? Maximum Force 0.015482 0.000450 NO RMS Force 0.003020 0.000300 NO Maximum Displacement 0.211356 0.001800 NO RMS Displacement 0.046807 0.001200 NO Predicted change in Energy=-1.240076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292416 1.358538 0.328058 2 6 0 -2.398503 0.784816 -0.497177 3 6 0 -2.417584 -0.736664 -0.512702 4 6 0 -1.321075 -1.353751 0.285592 5 6 0 -0.859250 -0.717457 1.440371 6 6 0 -0.833154 0.680326 1.457759 7 1 0 -3.389445 -1.097008 -0.074753 8 1 0 -3.373516 1.161402 -0.078122 9 1 0 -2.324560 1.182911 -1.543439 10 1 0 -1.118412 2.444075 0.220353 11 1 0 -1.202436 -2.444774 0.174785 12 1 0 -0.383429 -1.289122 2.252304 13 1 0 -0.312216 1.212816 2.269497 14 1 0 -2.396812 -1.107272 -1.569244 15 6 0 1.476295 -1.123863 -0.235997 16 6 0 0.269038 -0.729311 -1.005684 17 6 0 0.242535 0.678172 -1.024176 18 6 0 1.454078 1.139960 -0.304273 19 8 0 2.183238 0.026769 0.137544 20 1 0 -0.115834 -1.378023 -1.797478 21 1 0 -0.199452 1.287189 -1.819720 22 8 0 1.920160 2.225293 -0.018660 23 8 0 1.953022 -2.181472 0.126871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494524 0.000000 3 C 2.522450 1.521679 0.000000 4 C 2.712773 2.519335 1.490101 0.000000 5 C 2.394709 2.894861 2.498653 1.397021 0.000000 6 C 1.395391 2.506594 2.898447 2.397814 1.398135 7 H 3.254151 2.168334 1.125238 2.115165 2.973474 8 H 2.129513 1.126088 2.169175 3.266618 3.486755 9 H 2.144451 1.121878 2.180789 3.284355 3.829054 10 H 1.104657 2.215090 3.513164 3.803789 3.398661 11 H 3.807463 3.508899 2.206097 1.103035 2.168665 12 H 3.396923 3.990163 3.476817 2.179751 1.101110 13 H 2.179727 3.491456 3.996709 3.397196 2.170864 14 H 3.301465 2.174702 1.119850 2.158328 3.402034 15 C 3.761148 4.327278 3.922853 2.854852 2.903471 16 C 2.928501 3.109170 2.731488 2.141443 2.693763 17 C 2.155808 2.695215 3.056076 2.879076 3.039030 18 C 2.826809 3.873722 4.307543 3.777302 3.441696 19 O 3.726938 4.687201 4.708844 3.769345 3.392339 20 H 3.659374 3.402827 2.712940 2.406735 3.387134 21 H 2.410936 2.614828 3.274811 3.558783 3.883572 22 O 3.345463 4.577642 5.275727 4.838153 4.302752 23 O 4.806768 5.303214 4.647443 3.380832 3.431836 6 7 8 9 10 6 C 0.000000 7 H 3.470178 0.000000 8 H 3.007292 2.258469 0.000000 9 H 3.388816 2.913597 1.802200 0.000000 10 H 2.173328 4.217102 2.611481 2.481187 0.000000 11 H 3.398330 2.581038 4.216878 4.167920 4.889784 12 H 2.170779 3.806342 4.514042 4.928144 4.313443 13 H 1.101745 4.505567 3.858175 4.311485 2.522884 14 H 3.847503 1.794138 2.885182 2.291468 4.177204 15 C 3.384887 4.868485 5.363583 4.634340 4.435193 16 C 3.044742 3.792932 4.207537 3.266883 3.674038 17 C 2.705017 4.152583 3.768866 2.667278 2.553320 18 C 2.923603 5.340077 4.832936 3.976869 2.931493 19 O 3.356892 5.688826 5.675510 4.947991 4.092812 20 H 3.917642 3.709890 4.474076 3.391370 4.436805 21 H 3.392894 4.348030 3.622660 2.145528 2.518882 22 O 3.485323 6.263605 5.399853 4.629164 3.055800 23 O 4.209980 5.455151 6.291966 5.692690 5.553209 11 12 13 14 15 11 H 0.000000 12 H 2.514436 0.000000 13 H 4.307932 2.503011 0.000000 14 H 2.501417 4.323311 4.946139 0.000000 15 C 3.014821 3.110872 3.864757 4.096191 0.000000 16 C 2.549816 3.369508 3.851821 2.750857 1.485112 17 C 3.643933 3.872648 3.382585 3.232810 2.321793 18 C 4.487414 3.976551 3.122402 4.634605 2.264962 19 O 4.191980 3.576528 3.489874 5.017572 1.401162 20 H 2.491683 4.059587 4.826106 2.308302 2.244480 21 H 4.348745 4.822096 4.091448 3.259536 3.336087 22 O 5.621170 4.776496 3.353249 5.669793 3.385424 23 O 3.166787 3.282187 4.609050 4.790801 1.215516 16 17 18 19 20 16 C 0.000000 17 C 1.407854 0.000000 18 C 2.321739 1.483020 0.000000 19 O 2.354312 2.353773 1.402166 0.000000 20 H 1.093569 2.225839 3.321826 3.317150 0.000000 21 H 2.224502 1.095054 2.247758 3.331179 2.666617 22 O 3.525635 2.493807 1.215218 2.219711 4.504814 23 O 2.495447 3.525371 3.386258 2.220235 2.937484 21 22 23 21 H 0.000000 22 O 2.935406 0.000000 23 O 4.522607 4.409290 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.288634 -1.346845 0.357092 2 6 0 2.386200 -0.800319 -0.497460 3 6 0 2.408293 0.719998 -0.557938 4 6 0 1.322490 1.362948 0.234557 5 6 0 0.872864 0.761985 1.412838 6 6 0 0.844038 -0.634616 1.471624 7 1 0 3.385963 1.090678 -0.142102 8 1 0 3.365253 -1.166810 -0.078875 9 1 0 2.299194 -1.228798 -1.530632 10 1 0 1.111104 -2.434649 0.283384 11 1 0 1.204855 2.450532 0.093103 12 1 0 0.407769 1.358418 2.213087 13 1 0 0.331509 -1.141754 2.304670 14 1 0 2.375948 1.059455 -1.624609 15 6 0 -1.481263 1.124669 -0.247491 16 6 0 -0.283919 0.704726 -1.019226 17 6 0 -0.260589 -0.702753 -0.996629 18 6 0 -1.464600 -1.140231 -0.249422 19 8 0 -2.186205 -0.012762 0.167916 20 1 0 0.093031 1.328954 -1.834174 21 1 0 0.170786 -1.335957 -1.779004 22 8 0 -1.929589 -2.215562 0.073381 23 8 0 -1.951493 2.193643 0.089637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2661215 0.8559018 0.6519763 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9252065673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.014742 -0.003012 0.008098 Ang= 1.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.506167644894E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9989 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 0.002739512 -0.001409139 -0.005436826 2 6 0.001099227 0.002265865 0.003207181 3 6 -0.000833643 0.001059145 0.001248715 4 6 0.003592887 -0.000716662 -0.002182663 5 6 0.000262981 0.005001485 0.000926060 6 6 -0.000603539 -0.004898539 -0.000006098 7 1 -0.001016928 -0.000058853 0.000457483 8 1 0.000458177 0.000063213 0.000049189 9 1 -0.001265918 -0.000287701 -0.000711565 10 1 -0.000613957 -0.001545655 0.001067197 11 1 0.000573805 0.000226501 0.000251390 12 1 -0.000087690 -0.000297184 -0.000963067 13 1 -0.001288172 0.000221901 -0.000728050 14 1 0.001443376 -0.000767398 -0.001245311 15 6 -0.003088243 -0.000691358 -0.001786631 16 6 -0.008506074 -0.006075646 -0.000302065 17 6 -0.004396237 0.007349676 -0.004163535 18 6 -0.004144803 -0.000334741 -0.000539574 19 8 0.005613107 0.000102945 0.004670321 20 1 -0.001103725 -0.000911054 0.000749608 21 1 0.000911358 0.000478603 0.000939078 22 8 0.005217947 0.013613085 0.001927261 23 8 0.005036551 -0.012388488 0.002571901 ------------------------------------------------------------------- Cartesian Forces: Max 0.013613085 RMS 0.003475490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014612334 RMS 0.002633406 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 12 13 15 16 17 18 19 20 21 25 26 27 29 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 --- -0.08197 0.00130 0.00292 0.00670 0.00880 Eigenvalues --- 0.01456 0.01482 0.01778 0.02008 0.02193 Eigenvalues --- 0.02235 0.02472 0.02689 0.03024 0.03260 Eigenvalues --- 0.03823 0.04406 0.04499 0.04961 0.05415 Eigenvalues --- 0.05818 0.07169 0.07503 0.08073 0.08221 Eigenvalues --- 0.12003 0.12256 0.14424 0.14503 0.14869 Eigenvalues --- 0.15708 0.15878 0.16469 0.20030 0.21062 Eigenvalues --- 0.21784 0.24814 0.24894 0.25281 0.25723 Eigenvalues --- 0.28811 0.30888 0.30922 0.31183 0.31321 Eigenvalues --- 0.31468 0.33385 0.33448 0.33463 0.33589 Eigenvalues --- 0.33710 0.34069 0.35051 0.37411 0.40863 Eigenvalues --- 0.42937 0.43041 0.46680 0.49126 0.59117 Eigenvalues --- 0.59819 0.95784 1.05974 Eigenvectors required to have negative eigenvalues: R13 R4 A40 D7 D1 1 -0.55926 -0.55357 -0.15100 0.14795 -0.13557 R22 R2 R11 D50 D8 1 0.13285 0.12672 0.12560 0.12421 0.12164 RFO step: Lambda0=5.006834388D-04 Lambda=-2.15196200D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02447187 RMS(Int)= 0.00054175 Iteration 2 RMS(Cart)= 0.00065618 RMS(Int)= 0.00023080 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00023080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82424 -0.00322 0.00000 -0.01165 -0.01172 2.81252 R2 2.63691 -0.00041 0.00000 -0.00710 -0.00716 2.62975 R3 2.08750 -0.00172 0.00000 -0.00538 -0.00538 2.08212 R4 4.07389 -0.00310 0.00000 0.03957 0.03929 4.11318 R5 2.87556 0.00076 0.00000 0.00182 0.00162 2.87718 R6 2.12800 -0.00036 0.00000 -0.00082 -0.00082 2.12717 R7 2.12004 0.00116 0.00000 0.00098 0.00105 2.12110 R8 2.81588 0.00098 0.00000 0.00125 0.00131 2.81720 R9 2.12639 0.00108 0.00000 0.00309 0.00309 2.12948 R10 2.11621 0.00112 0.00000 0.00492 0.00471 2.12092 R11 2.63999 -0.00047 0.00000 -0.00854 -0.00847 2.63152 R12 2.08443 -0.00019 0.00000 -0.00126 -0.00126 2.08318 R13 4.04674 -0.00347 0.00000 0.02633 0.02663 4.07337 R14 2.64209 -0.00437 0.00000 -0.00459 -0.00458 2.63751 R15 2.08080 -0.00059 0.00000 -0.00134 -0.00134 2.07945 R16 2.08200 -0.00104 0.00000 -0.00276 -0.00276 2.07923 R17 4.05446 0.00145 0.00000 0.10789 0.10821 4.16267 R18 4.36206 -0.00109 0.00000 -0.05879 -0.05916 4.30290 R19 2.80645 0.00621 0.00000 0.01009 0.01000 2.81645 R20 2.64781 0.00995 0.00000 0.01569 0.01546 2.66327 R21 2.29699 0.01352 0.00000 0.01085 0.01085 2.30784 R22 2.66046 0.00946 0.00000 0.00077 0.00115 2.66161 R23 2.06655 0.00031 0.00000 -0.00060 -0.00055 2.06600 R24 2.80250 0.00627 0.00000 0.01062 0.01082 2.81332 R25 2.06935 -0.00097 0.00000 -0.00424 -0.00406 2.06529 R26 2.64971 0.00995 0.00000 0.01460 0.01454 2.66425 R27 2.29643 0.01461 0.00000 0.01174 0.01174 2.30817 A1 2.09907 -0.00022 0.00000 -0.00358 -0.00362 2.09544 A2 2.02637 0.00025 0.00000 0.00291 0.00280 2.02917 A3 2.09985 -0.00032 0.00000 -0.00572 -0.00573 2.09412 A4 1.98095 -0.00051 0.00000 0.00060 0.00076 1.98170 A5 1.88278 0.00032 0.00000 -0.00297 -0.00313 1.87965 A6 1.90705 0.00018 0.00000 0.00861 0.00862 1.91568 A7 1.90426 -0.00023 0.00000 0.00152 0.00158 1.90584 A8 1.92422 0.00032 0.00000 -0.00441 -0.00472 1.91950 A9 1.86027 -0.00006 0.00000 -0.00364 -0.00340 1.85687 A10 1.98163 0.00007 0.00000 0.00089 0.00075 1.98238 A11 1.90398 -0.00030 0.00000 0.00184 0.00202 1.90600 A12 1.91803 0.00053 0.00000 -0.00404 -0.00433 1.91370 A13 1.86966 0.00031 0.00000 0.00275 0.00276 1.87241 A14 1.93344 -0.00074 0.00000 -0.00605 -0.00579 1.92764 A15 1.85172 0.00013 0.00000 0.00529 0.00525 1.85697 A16 2.09148 -0.00127 0.00000 -0.00033 -0.00043 2.09106 A17 2.02077 0.00122 0.00000 0.00910 0.00897 2.02974 A18 2.09207 -0.00001 0.00000 0.00131 0.00119 2.09326 A19 2.06213 0.00019 0.00000 0.00073 0.00074 2.06287 A20 2.11286 -0.00085 0.00000 -0.00601 -0.00602 2.10684 A21 2.09648 0.00065 0.00000 0.00382 0.00378 2.10026 A22 2.05975 0.00132 0.00000 0.00517 0.00506 2.06481 A23 2.11437 -0.00140 0.00000 -0.00823 -0.00818 2.10619 A24 2.09576 0.00008 0.00000 0.00325 0.00330 2.09906 A25 1.77483 0.00047 0.00000 -0.01235 -0.01285 1.76198 A26 1.72180 -0.00077 0.00000 0.00617 0.00614 1.72794 A27 1.90725 -0.00231 0.00000 -0.00403 -0.00431 1.90294 A28 2.35280 -0.00016 0.00000 -0.00176 -0.00167 2.35113 A29 2.02311 0.00247 0.00000 0.00589 0.00598 2.02909 A30 1.86263 0.00110 0.00000 0.00348 0.00326 1.86590 A31 2.09873 -0.00108 0.00000 -0.00219 -0.00309 2.09564 A32 2.18574 -0.00009 0.00000 0.02155 0.02164 2.20738 A33 1.86455 0.00142 0.00000 0.00571 0.00520 1.86975 A34 2.18114 -0.00043 0.00000 0.02320 0.02286 2.20400 A35 2.10507 -0.00045 0.00000 0.00142 0.00053 2.10560 A36 1.90771 -0.00256 0.00000 -0.00614 -0.00602 1.90169 A37 2.35396 -0.00014 0.00000 -0.00128 -0.00144 2.35252 A38 2.02144 0.00270 0.00000 0.00767 0.00751 2.02895 A39 1.88134 0.00239 0.00000 0.00348 0.00315 1.88449 A40 1.77890 0.00030 0.00000 0.02482 0.02510 1.80400 A41 1.85376 -0.00124 0.00000 -0.01551 -0.01578 1.83798 D1 -0.55161 -0.00006 0.00000 -0.00168 -0.00168 -0.55330 D2 1.56048 -0.00046 0.00000 -0.00146 -0.00139 1.55909 D3 -2.70691 -0.00026 0.00000 -0.00286 -0.00260 -2.70952 D4 2.94774 0.00085 0.00000 0.01845 0.01842 2.96615 D5 -1.22335 0.00045 0.00000 0.01867 0.01871 -1.20464 D6 0.79244 0.00065 0.00000 0.01728 0.01749 0.80993 D7 0.57173 0.00098 0.00000 0.01101 0.01106 0.58280 D8 -2.74428 0.00102 0.00000 0.01267 0.01262 -2.73166 D9 -2.94270 0.00015 0.00000 -0.00819 -0.00802 -2.95072 D10 0.02447 0.00019 0.00000 -0.00653 -0.00647 0.01800 D11 -0.01102 -0.00023 0.00000 0.00239 0.00228 -0.00874 D12 2.07256 0.00000 0.00000 0.00772 0.00767 2.08023 D13 -2.18729 0.00028 0.00000 0.01286 0.01270 -2.17459 D14 -2.11101 -0.00014 0.00000 0.00471 0.00464 -2.10636 D15 -0.02742 0.00009 0.00000 0.01003 0.01003 -0.01739 D16 1.99591 0.00037 0.00000 0.01518 0.01506 2.01097 D17 2.13486 -0.00011 0.00000 0.01075 0.01053 2.14539 D18 -2.06474 0.00012 0.00000 0.01607 0.01592 -2.04882 D19 -0.04141 0.00040 0.00000 0.02122 0.02095 -0.02046 D20 0.62907 -0.00132 0.00000 -0.02479 -0.02458 0.60448 D21 -1.55945 -0.00102 0.00000 -0.02855 -0.02832 -1.58777 D22 2.65922 -0.00088 0.00000 -0.02589 -0.02574 2.63348 D23 0.57670 0.00014 0.00000 -0.00917 -0.00903 0.56768 D24 -2.98135 0.00002 0.00000 0.01645 0.01659 -2.96476 D25 -1.52637 0.00026 0.00000 -0.01390 -0.01393 -1.54030 D26 1.19876 0.00014 0.00000 0.01172 0.01168 1.21045 D27 2.74465 0.00032 0.00000 -0.01860 -0.01870 2.72595 D28 -0.81340 0.00019 0.00000 0.00702 0.00691 -0.80649 D29 1.62968 0.00027 0.00000 -0.00020 -0.00051 1.62916 D30 -0.57413 0.00033 0.00000 0.00602 0.00583 -0.56830 D31 -2.59746 0.00026 0.00000 0.00285 0.00257 -2.59489 D32 -0.60676 0.00012 0.00000 0.01740 0.01727 -0.58949 D33 2.69855 0.00012 0.00000 0.02711 0.02698 2.72553 D34 2.96833 -0.00003 0.00000 -0.01109 -0.01111 2.95722 D35 -0.00954 -0.00003 0.00000 -0.00138 -0.00140 -0.01095 D36 0.01920 -0.00018 0.00000 -0.01682 -0.01689 0.00231 D37 -2.94991 -0.00006 0.00000 -0.01727 -0.01724 -2.96715 D38 2.99866 -0.00033 0.00000 -0.02739 -0.02751 2.97115 D39 0.02956 -0.00021 0.00000 -0.02784 -0.02786 0.00170 D40 0.27557 -0.00157 0.00000 0.05087 0.05085 0.32642 D41 -0.36379 -0.00062 0.00000 -0.02469 -0.02428 -0.38808 D42 -0.04822 0.00083 0.00000 0.04685 0.04673 -0.00149 D43 2.58289 0.00077 0.00000 0.09279 0.09249 2.67538 D44 3.08494 0.00077 0.00000 0.06194 0.06197 -3.13627 D45 -0.56713 0.00070 0.00000 0.10788 0.10774 -0.45940 D46 0.04576 -0.00054 0.00000 -0.04460 -0.04456 0.00120 D47 -3.08918 -0.00048 0.00000 -0.05647 -0.05661 3.13740 D48 0.03062 -0.00064 0.00000 -0.02946 -0.02947 0.00116 D49 2.63827 0.00032 0.00000 0.02562 0.02626 2.66452 D50 -2.56793 -0.00022 0.00000 -0.06902 -0.06921 -2.63714 D51 0.03971 0.00074 0.00000 -0.01394 -0.01348 0.02623 D52 2.50394 -0.00057 0.00000 -0.04083 -0.04041 2.46353 D53 -1.24768 -0.00038 0.00000 0.00660 0.00719 -1.24049 D54 -0.00380 0.00039 0.00000 0.00344 0.00334 -0.00046 D55 -3.13119 -0.00022 0.00000 -0.01965 -0.01965 3.13235 D56 -2.63951 -0.00050 0.00000 -0.05669 -0.05672 -2.69623 D57 0.51629 -0.00111 0.00000 -0.07978 -0.07971 0.43658 D58 1.32475 -0.00110 0.00000 -0.05141 -0.05125 1.27350 D59 -2.41851 0.00050 0.00000 0.01316 0.01388 -2.40463 D60 -0.02647 0.00010 0.00000 0.02589 0.02599 -0.00048 D61 3.10394 0.00056 0.00000 0.04402 0.04412 -3.13512 Item Value Threshold Converged? Maximum Force 0.014612 0.000450 NO RMS Force 0.002633 0.000300 NO Maximum Displacement 0.113458 0.001800 NO RMS Displacement 0.024529 0.001200 NO Predicted change in Energy=-9.161847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297734 1.359169 0.312477 2 6 0 -2.404407 0.779878 -0.496722 3 6 0 -2.420622 -0.742558 -0.503228 4 6 0 -1.318111 -1.354155 0.292317 5 6 0 -0.844936 -0.707267 1.431093 6 6 0 -0.833523 0.688369 1.439903 7 1 0 -3.392346 -1.104820 -0.062362 8 1 0 -3.374784 1.158541 -0.070020 9 1 0 -2.348374 1.167320 -1.548677 10 1 0 -1.137154 2.444625 0.212521 11 1 0 -1.180775 -2.442221 0.180653 12 1 0 -0.341956 -1.272232 2.230281 13 1 0 -0.319798 1.233690 2.245716 14 1 0 -2.394200 -1.115697 -1.561395 15 6 0 1.461110 -1.139866 -0.235757 16 6 0 0.267367 -0.719760 -1.023023 17 6 0 0.265997 0.688531 -1.044939 18 6 0 1.457059 1.140204 -0.274404 19 8 0 2.153305 0.008754 0.197584 20 1 0 -0.144347 -1.382066 -1.789248 21 1 0 -0.168129 1.322798 -1.821906 22 8 0 1.935262 2.227059 0.011874 23 8 0 1.941367 -2.214749 0.088973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488324 0.000000 3 C 2.518632 1.522536 0.000000 4 C 2.713475 2.521253 1.490796 0.000000 5 C 2.393007 2.891369 2.495121 1.392540 0.000000 6 C 1.391601 2.495309 2.888286 2.392422 1.395711 7 H 3.255633 2.171814 1.126874 2.119060 2.979555 8 H 2.121483 1.125652 2.170777 3.267236 3.483490 9 H 2.145821 1.122436 2.178490 3.287634 3.827980 10 H 1.101812 2.209149 3.509661 3.803924 3.391862 11 H 3.805473 3.512553 2.212186 1.102369 2.164822 12 H 3.393487 3.987656 3.474691 2.171473 1.100399 13 H 2.170142 3.474551 3.984433 3.392541 2.169492 14 H 3.292203 2.174129 1.122341 2.156636 3.394410 15 C 3.762573 4.323857 3.911169 2.837051 2.878086 16 C 2.924901 3.108743 2.737881 2.155533 2.694450 17 C 2.176599 2.727626 3.091826 2.910364 3.051746 18 C 2.825112 3.884608 4.316661 3.774198 3.408966 19 O 3.707626 4.674338 4.687901 3.730580 3.320193 20 H 3.641692 3.384154 2.691514 2.389857 3.364041 21 H 2.415144 2.655525 3.328413 3.599788 3.893743 22 O 3.360931 4.602796 5.296950 4.846461 4.284151 23 O 4.828521 5.310045 4.641659 3.377302 3.440534 6 7 8 9 10 6 C 0.000000 7 H 3.466973 0.000000 8 H 2.993148 2.263442 0.000000 9 H 3.384639 2.908888 1.800007 0.000000 10 H 2.164045 4.214262 2.596310 2.490056 0.000000 11 H 3.392181 2.595909 4.223979 4.169251 4.887144 12 H 2.170321 3.819570 4.516424 4.925206 4.303338 13 H 1.100282 4.498489 3.834216 4.303132 2.503660 14 H 3.833819 1.800977 2.891004 2.283512 4.171671 15 C 3.378701 4.856680 5.356866 4.643171 4.449776 16 C 3.043155 3.803241 4.207314 3.267948 3.675946 17 C 2.717238 4.191066 3.798244 2.705166 2.575636 18 C 2.896510 5.348067 4.836198 4.013206 2.944240 19 O 3.305507 5.662320 5.652733 4.965563 4.093997 20 H 3.897318 3.688970 4.454902 3.378605 4.431287 21 H 3.388901 4.402829 3.657693 2.202792 2.517221 22 O 3.474623 6.284134 5.417105 4.680588 3.086638 23 O 4.237112 5.450077 6.298081 5.702820 5.585903 11 12 13 14 15 11 H 0.000000 12 H 2.504689 0.000000 13 H 4.303265 2.506068 0.000000 14 H 2.503357 4.314281 4.931213 0.000000 15 C 2.974741 3.057763 3.868218 4.076925 0.000000 16 C 2.552024 3.355666 3.852971 2.744185 1.490403 17 C 3.660168 3.865393 3.386556 3.255551 2.329400 18 C 4.472026 3.915323 3.084958 4.645173 2.280401 19 O 4.138074 3.463973 3.436794 5.003819 1.409342 20 H 2.465486 4.025883 4.811850 2.276995 2.247107 21 H 4.383042 4.815041 4.071424 3.312026 3.351866 22 O 5.616080 4.727800 3.325978 5.691524 3.409153 23 O 3.131759 3.269113 4.653616 4.767470 1.221257 16 17 18 19 20 16 C 0.000000 17 C 1.408462 0.000000 18 C 2.331365 1.488745 0.000000 19 O 2.361647 2.359638 1.409863 0.000000 20 H 1.093279 2.238247 3.349791 3.340822 0.000000 21 H 2.236048 1.092904 2.251519 3.345760 2.705165 22 O 3.540710 2.504070 1.221428 2.236719 4.538127 23 O 2.504756 3.538595 3.409151 2.236220 2.927674 21 22 23 21 H 0.000000 22 O 2.933376 0.000000 23 O 4.540448 4.442482 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295362 -1.350662 0.329705 2 6 0 2.396707 -0.783184 -0.494986 3 6 0 2.410682 0.738962 -0.526475 4 6 0 1.311700 1.361994 0.265069 5 6 0 0.845762 0.733180 1.416877 6 6 0 0.836417 -0.662139 1.448571 7 1 0 3.384302 1.109705 -0.096989 8 1 0 3.369974 -1.153500 -0.067540 9 1 0 2.335423 -1.187860 -1.540139 10 1 0 1.135804 -2.437824 0.248404 11 1 0 1.172174 2.447900 0.136392 12 1 0 0.346388 1.310461 2.209500 13 1 0 0.327944 -1.194901 2.266030 14 1 0 2.377873 1.094704 -1.590439 15 6 0 -1.470084 1.135323 -0.244001 16 6 0 -0.280103 0.704015 -1.030905 17 6 0 -0.276815 -0.704443 -1.029797 18 6 0 -1.462945 -1.145066 -0.245383 19 8 0 -2.158211 -0.006992 0.211897 20 1 0 0.126412 1.354256 -1.810130 21 1 0 0.153929 -1.350745 -1.798687 22 8 0 -1.937986 -2.227740 0.061277 23 8 0 -1.950094 2.214722 0.065769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577403 0.8589481 0.6511085 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6558124113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004295 0.001461 -0.000365 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514218763483E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9989 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 0.000142803 0.000722086 0.000801095 2 6 -0.000458684 -0.000156691 -0.000931738 3 6 -0.000335263 -0.000315153 -0.000233011 4 6 -0.000922691 -0.000755551 0.000142043 5 6 0.000245216 -0.002119587 0.000168001 6 6 0.000385900 0.002357925 0.000269184 7 1 0.000293058 0.000309722 -0.000173969 8 1 -0.000134046 -0.000024946 0.000288159 9 1 -0.000543321 -0.000102540 -0.000415823 10 1 0.000296927 0.000353353 -0.000190480 11 1 -0.000130331 -0.000070379 -0.000047353 12 1 0.000037729 -0.000170441 0.000248095 13 1 0.000086935 0.000232392 0.000371013 14 1 0.000566996 -0.000545850 0.000210903 15 6 0.000685650 -0.000492117 0.000787696 16 6 0.001039294 0.000986349 -0.000787597 17 6 0.000336927 -0.000830118 0.000251779 18 6 0.000598407 0.000574385 0.000066382 19 8 -0.000652604 -0.000114078 -0.000030407 20 1 -0.000507757 0.000558132 -0.000103615 21 1 0.000045632 -0.000104724 0.000395489 22 8 -0.000617678 -0.001875334 -0.000470545 23 8 -0.000459099 0.001583165 -0.000615300 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357925 RMS 0.000663190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002694898 RMS 0.000450309 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 12 13 15 16 17 18 19 20 21 25 26 27 29 30 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 --- -0.07950 0.00141 0.00486 0.00601 0.00824 Eigenvalues --- 0.01339 0.01446 0.01825 0.02022 0.02202 Eigenvalues --- 0.02257 0.02495 0.02608 0.03014 0.03336 Eigenvalues --- 0.03843 0.04327 0.04516 0.04985 0.05431 Eigenvalues --- 0.05805 0.07177 0.07506 0.08075 0.08247 Eigenvalues --- 0.12286 0.12541 0.14415 0.14559 0.14780 Eigenvalues --- 0.15701 0.15864 0.16485 0.20067 0.21220 Eigenvalues --- 0.21776 0.24840 0.24893 0.25293 0.25693 Eigenvalues --- 0.28822 0.30893 0.30924 0.31182 0.31340 Eigenvalues --- 0.31527 0.33375 0.33449 0.33464 0.33589 Eigenvalues --- 0.33713 0.34039 0.35067 0.37466 0.40820 Eigenvalues --- 0.42959 0.43137 0.46879 0.49145 0.59173 Eigenvalues --- 0.60024 0.95785 1.06423 Eigenvectors required to have negative eigenvalues: R4 R13 D7 A40 D1 1 -0.55672 -0.55588 0.14685 -0.14288 -0.13761 D50 R22 R2 D8 R11 1 0.13218 0.13119 0.12513 0.12434 0.12362 RFO step: Lambda0=8.829599651D-06 Lambda=-2.03975423D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01886078 RMS(Int)= 0.00024722 Iteration 2 RMS(Cart)= 0.00034575 RMS(Int)= 0.00007161 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00007161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81252 0.00155 0.00000 0.00629 0.00629 2.81882 R2 2.62975 0.00054 0.00000 0.00352 0.00354 2.63328 R3 2.08212 0.00041 0.00000 0.00141 0.00141 2.08353 R4 4.11318 0.00026 0.00000 -0.02844 -0.02842 4.08476 R5 2.87718 0.00049 0.00000 0.00153 0.00142 2.87860 R6 2.12717 0.00022 0.00000 0.00104 0.00104 2.12822 R7 2.12110 0.00005 0.00000 0.00074 0.00071 2.12180 R8 2.81720 0.00015 0.00000 0.00002 0.00001 2.81721 R9 2.12948 -0.00042 0.00000 -0.00214 -0.00214 2.12734 R10 2.12092 0.00006 0.00000 0.00023 0.00022 2.12114 R11 2.63152 0.00081 0.00000 0.00238 0.00238 2.63390 R12 2.08318 0.00006 0.00000 0.00000 0.00000 2.08317 R13 4.07337 0.00069 0.00000 0.01216 0.01211 4.08548 R14 2.63751 0.00269 0.00000 0.00570 0.00572 2.64323 R15 2.07945 0.00028 0.00000 0.00085 0.00085 2.08030 R16 2.07923 0.00043 0.00000 0.00126 0.00126 2.08049 R17 4.16267 0.00003 0.00000 0.04576 0.04573 4.20840 R18 4.30290 -0.00031 0.00000 -0.08842 -0.08838 4.21452 R19 2.81645 -0.00012 0.00000 -0.00107 -0.00106 2.81539 R20 2.66327 -0.00103 0.00000 -0.00094 -0.00096 2.66231 R21 2.30784 -0.00174 0.00000 -0.00157 -0.00157 2.30627 R22 2.66161 -0.00116 0.00000 -0.00034 -0.00022 2.66139 R23 2.06600 -0.00014 0.00000 -0.00044 -0.00037 2.06562 R24 2.81332 -0.00053 0.00000 0.00101 0.00102 2.81434 R25 2.06529 -0.00008 0.00000 -0.00011 -0.00006 2.06523 R26 2.66425 -0.00082 0.00000 -0.00157 -0.00159 2.66267 R27 2.30817 -0.00202 0.00000 -0.00196 -0.00196 2.30620 A1 2.09544 -0.00009 0.00000 -0.00255 -0.00256 2.09288 A2 2.02917 0.00015 0.00000 0.00113 0.00112 2.03029 A3 2.09412 -0.00002 0.00000 -0.00036 -0.00035 2.09377 A4 1.98170 0.00019 0.00000 0.00058 0.00054 1.98224 A5 1.87965 -0.00014 0.00000 -0.00411 -0.00416 1.87549 A6 1.91568 0.00001 0.00000 0.00611 0.00624 1.92192 A7 1.90584 0.00000 0.00000 -0.00241 -0.00230 1.90354 A8 1.91950 -0.00013 0.00000 -0.00214 -0.00232 1.91718 A9 1.85687 0.00005 0.00000 0.00196 0.00199 1.85886 A10 1.98238 0.00029 0.00000 0.00049 0.00048 1.98287 A11 1.90600 -0.00013 0.00000 -0.00285 -0.00275 1.90325 A12 1.91370 -0.00012 0.00000 0.00441 0.00422 1.91792 A13 1.87241 -0.00011 0.00000 0.00350 0.00344 1.87585 A14 1.92764 -0.00005 0.00000 -0.00770 -0.00759 1.92005 A15 1.85697 0.00012 0.00000 0.00226 0.00233 1.85930 A16 2.09106 0.00009 0.00000 0.00245 0.00244 2.09349 A17 2.02974 -0.00017 0.00000 -0.00138 -0.00139 2.02836 A18 2.09326 0.00008 0.00000 0.00002 0.00005 2.09331 A19 2.06287 -0.00003 0.00000 0.00119 0.00114 2.06401 A20 2.10684 0.00000 0.00000 -0.00059 -0.00058 2.10626 A21 2.10026 0.00005 0.00000 0.00036 0.00036 2.10062 A22 2.06481 -0.00037 0.00000 -0.00197 -0.00199 2.06282 A23 2.10619 0.00017 0.00000 0.00049 0.00050 2.10669 A24 2.09906 0.00022 0.00000 0.00197 0.00197 2.10103 A25 1.76198 -0.00059 0.00000 -0.01931 -0.01939 1.74259 A26 1.72794 0.00030 0.00000 0.02105 0.02092 1.74886 A27 1.90294 0.00019 0.00000 -0.00005 -0.00008 1.90287 A28 2.35113 0.00004 0.00000 0.00061 0.00061 2.35174 A29 2.02909 -0.00023 0.00000 -0.00059 -0.00059 2.02850 A30 1.86590 -0.00009 0.00000 0.00141 0.00136 1.86726 A31 2.09564 0.00013 0.00000 0.00514 0.00507 2.10071 A32 2.20738 0.00001 0.00000 -0.00428 -0.00414 2.20324 A33 1.86975 -0.00014 0.00000 -0.00233 -0.00237 1.86738 A34 2.20400 -0.00012 0.00000 -0.00084 -0.00071 2.20329 A35 2.10560 0.00017 0.00000 -0.00089 -0.00101 2.10460 A36 1.90169 0.00034 0.00000 0.00149 0.00146 1.90315 A37 2.35252 0.00002 0.00000 -0.00070 -0.00069 2.35182 A38 2.02895 -0.00036 0.00000 -0.00081 -0.00080 2.02815 A39 1.88449 -0.00030 0.00000 -0.00050 -0.00057 1.88393 A40 1.80400 -0.00003 0.00000 0.01506 0.01498 1.81899 A41 1.83798 0.00051 0.00000 -0.00797 -0.00800 1.82998 D1 -0.55330 -0.00006 0.00000 -0.01051 -0.01058 -0.56388 D2 1.55909 -0.00003 0.00000 -0.01606 -0.01604 1.54306 D3 -2.70952 -0.00005 0.00000 -0.01280 -0.01270 -2.72222 D4 2.96615 -0.00018 0.00000 -0.00548 -0.00554 2.96061 D5 -1.20464 -0.00015 0.00000 -0.01103 -0.01100 -1.21564 D6 0.80993 -0.00016 0.00000 -0.00776 -0.00767 0.80227 D7 0.58280 -0.00022 0.00000 0.00437 0.00442 0.58722 D8 -2.73166 -0.00007 0.00000 0.00773 0.00774 -2.72392 D9 -2.95072 -0.00006 0.00000 -0.00055 -0.00051 -2.95123 D10 0.01800 0.00009 0.00000 0.00280 0.00282 0.02082 D11 -0.00874 0.00006 0.00000 0.01251 0.01253 0.00379 D12 2.08023 0.00001 0.00000 0.01528 0.01528 2.09552 D13 -2.17459 0.00002 0.00000 0.01886 0.01890 -2.15570 D14 -2.10636 0.00011 0.00000 0.01907 0.01908 -2.08728 D15 -0.01739 0.00006 0.00000 0.02183 0.02183 0.00445 D16 2.01097 0.00006 0.00000 0.02542 0.02545 2.03642 D17 2.14539 0.00012 0.00000 0.01931 0.01932 2.16471 D18 -2.04882 0.00007 0.00000 0.02208 0.02207 -2.02675 D19 -0.02046 0.00008 0.00000 0.02566 0.02569 0.00522 D20 0.60448 0.00025 0.00000 -0.01463 -0.01451 0.58997 D21 -1.58777 0.00008 0.00000 -0.01819 -0.01797 -1.60574 D22 2.63348 0.00012 0.00000 -0.01532 -0.01515 2.61834 D23 0.56768 -0.00007 0.00000 -0.01040 -0.01035 0.55732 D24 -2.96476 -0.00005 0.00000 -0.00746 -0.00740 -2.97216 D25 -1.54030 -0.00001 0.00000 -0.00955 -0.00958 -1.54989 D26 1.21045 0.00002 0.00000 -0.00661 -0.00663 1.20381 D27 2.72595 -0.00007 0.00000 -0.01018 -0.01030 2.71565 D28 -0.80649 -0.00004 0.00000 -0.00724 -0.00735 -0.81384 D29 1.62916 -0.00013 0.00000 -0.02011 -0.02034 1.60882 D30 -0.56830 -0.00038 0.00000 -0.01844 -0.01858 -0.58688 D31 -2.59489 -0.00028 0.00000 -0.01991 -0.02007 -2.61496 D32 -0.58949 0.00008 0.00000 0.00482 0.00477 -0.58472 D33 2.72553 -0.00006 0.00000 -0.00141 -0.00142 2.72411 D34 2.95722 0.00010 0.00000 0.00205 0.00200 2.95922 D35 -0.01095 -0.00003 0.00000 -0.00418 -0.00419 -0.01514 D36 0.00231 -0.00001 0.00000 -0.00263 -0.00263 -0.00032 D37 -2.96715 -0.00016 0.00000 -0.00582 -0.00579 -2.97293 D38 2.97115 0.00012 0.00000 0.00348 0.00345 2.97460 D39 0.00170 -0.00003 0.00000 0.00029 0.00029 0.00199 D40 0.32642 0.00069 0.00000 0.02727 0.02709 0.35350 D41 -0.38808 0.00059 0.00000 0.03168 0.03184 -0.35624 D42 -0.00149 0.00000 0.00000 0.01165 0.01165 0.01015 D43 2.67538 0.00010 0.00000 0.01447 0.01458 2.68996 D44 -3.13627 0.00009 0.00000 0.01973 0.01970 -3.11657 D45 -0.45940 0.00019 0.00000 0.02255 0.02263 -0.43677 D46 0.00120 -0.00010 0.00000 -0.01908 -0.01905 -0.01784 D47 3.13740 -0.00017 0.00000 -0.02547 -0.02542 3.11198 D48 0.00116 0.00009 0.00000 0.00012 0.00010 0.00126 D49 2.66452 -0.00005 0.00000 -0.00888 -0.00890 2.65562 D50 -2.63714 -0.00006 0.00000 -0.00636 -0.00638 -2.64352 D51 0.02623 -0.00020 0.00000 -0.01536 -0.01538 0.01084 D52 2.46353 -0.00020 0.00000 -0.02392 -0.02389 2.43964 D53 -1.24049 -0.00010 0.00000 -0.01811 -0.01805 -1.25854 D54 -0.00046 -0.00015 0.00000 -0.01184 -0.01182 -0.01228 D55 3.13235 -0.00013 0.00000 -0.01571 -0.01569 3.11666 D56 -2.69623 0.00007 0.00000 -0.00350 -0.00356 -2.69979 D57 0.43658 0.00009 0.00000 -0.00737 -0.00742 0.42916 D58 1.27350 0.00003 0.00000 -0.01870 -0.01884 1.25467 D59 -2.40463 -0.00022 0.00000 -0.02914 -0.02926 -2.43389 D60 -0.00048 0.00015 0.00000 0.01913 0.01912 0.01864 D61 -3.13512 0.00014 0.00000 0.02220 0.02218 -3.11295 Item Value Threshold Converged? Maximum Force 0.002695 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.090343 0.001800 NO RMS Displacement 0.018825 0.001200 NO Predicted change in Energy=-1.004466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298217 1.363237 0.302285 2 6 0 -2.406614 0.771750 -0.501849 3 6 0 -2.413069 -0.751525 -0.502586 4 6 0 -1.313714 -1.353658 0.304472 5 6 0 -0.843024 -0.695730 1.439488 6 6 0 -0.835134 0.702983 1.438676 7 1 0 -3.387303 -1.115009 -0.071263 8 1 0 -3.376107 1.143511 -0.065715 9 1 0 -2.364432 1.153282 -1.557006 10 1 0 -1.140977 2.449127 0.193865 11 1 0 -1.174755 -2.442458 0.202410 12 1 0 -0.344106 -1.254433 2.246210 13 1 0 -0.328412 1.257391 2.243632 14 1 0 -2.368637 -1.133057 -1.557276 15 6 0 1.452286 -1.148624 -0.252676 16 6 0 0.259988 -0.709486 -1.030628 17 6 0 0.266240 0.698845 -1.033156 18 6 0 1.462886 1.130184 -0.258593 19 8 0 2.144216 -0.011325 0.208408 20 1 0 -0.163302 -1.355141 -1.804438 21 1 0 -0.159592 1.345418 -1.804504 22 8 0 1.956254 2.208237 0.030788 23 8 0 1.935797 -2.229971 0.041166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491654 0.000000 3 C 2.522485 1.523289 0.000000 4 C 2.716940 2.522289 1.490801 0.000000 5 C 2.395783 2.892594 2.497960 1.393800 0.000000 6 C 1.393473 2.497982 2.893781 2.396920 1.398735 7 H 3.262747 2.169566 1.125740 2.120826 2.988565 8 H 2.121633 1.126204 2.170128 3.259809 3.473464 9 H 2.153569 1.122810 2.177719 3.294520 3.835689 10 H 1.102559 2.213470 3.513892 3.808313 3.395656 11 H 3.809007 3.513487 2.211265 1.102367 2.165980 12 H 3.397259 3.988883 3.476982 2.172632 1.100849 13 H 2.172684 3.477418 3.990395 3.398343 2.173972 14 H 3.291695 2.177995 1.122459 2.151194 3.391069 15 C 3.765992 4.317526 3.893728 2.828995 2.887383 16 C 2.915620 3.095873 2.725038 2.161941 2.705235 17 C 2.161560 2.726123 3.092535 2.915179 3.047830 18 C 2.827116 3.893671 4.315482 3.767760 3.396272 19 O 3.707908 4.672015 4.671429 3.710574 3.302661 20 H 3.621587 3.354527 2.668450 2.402281 3.379334 21 H 2.394857 2.659908 3.342203 3.614524 3.893179 22 O 3.373324 4.624047 5.304306 4.843004 4.272402 23 O 4.841299 5.306763 4.625376 3.375882 3.468580 6 7 8 9 10 6 C 0.000000 7 H 3.478301 0.000000 8 H 2.985599 2.258554 0.000000 9 H 3.393469 2.898076 1.802091 0.000000 10 H 2.166129 4.221296 2.601504 2.498321 0.000000 11 H 3.396689 2.594684 4.216279 4.176150 4.891710 12 H 2.173637 3.827684 4.504238 4.933889 4.308536 13 H 1.100950 4.510414 3.825506 4.312895 2.506400 14 H 3.833850 1.801732 2.902156 2.286344 4.172013 15 C 3.394320 4.843105 5.348103 4.644070 4.457378 16 C 3.048249 3.793094 4.193547 3.261067 3.665913 17 C 2.706102 4.190904 3.794780 2.720545 2.559165 18 C 2.888618 5.347926 4.842853 4.041630 2.953714 19 O 3.301563 5.647480 5.646481 4.980050 4.104452 20 H 3.899361 3.668207 4.425893 3.346399 4.406985 21 H 3.374506 4.413155 3.661983 2.226991 2.484908 22 O 3.469839 6.293487 5.438476 4.722536 3.110861 23 O 4.270048 5.439777 6.293499 5.700222 5.602126 11 12 13 14 15 11 H 0.000000 12 H 2.505694 0.000000 13 H 4.309498 2.511874 0.000000 14 H 2.497275 4.310449 4.931903 0.000000 15 C 2.963521 3.079392 3.897608 4.037534 0.000000 16 C 2.565553 3.376324 3.864660 2.714119 1.489841 17 C 3.670269 3.865495 3.376821 3.251637 2.330020 18 C 4.464689 3.902007 3.079945 4.635667 2.278840 19 O 4.114123 3.448145 3.444658 4.974110 1.408834 20 H 2.496544 4.055932 4.820732 2.230227 2.249609 21 H 4.405254 4.816799 4.052610 3.329241 3.350607 22 O 5.609068 4.710609 3.319712 5.691299 3.406296 23 O 3.121969 3.318412 4.705231 4.720847 1.220425 16 17 18 19 20 16 C 0.000000 17 C 1.408347 0.000000 18 C 2.329675 1.489283 0.000000 19 O 2.360710 2.360639 1.409022 0.000000 20 H 1.093081 2.235675 3.348278 3.343954 0.000000 21 H 2.235523 1.092871 2.251355 3.346654 2.700562 22 O 3.537941 2.503276 1.220390 2.234577 4.534119 23 O 2.503788 3.538298 3.406485 2.234680 2.928788 21 22 23 21 H 0.000000 22 O 2.930795 0.000000 23 O 4.536580 4.438267 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301293 -1.358060 0.299553 2 6 0 2.401350 -0.762848 -0.513237 3 6 0 2.400345 0.760436 -0.517142 4 6 0 1.303506 1.358877 0.296061 5 6 0 0.843682 0.701027 1.435567 6 6 0 0.842633 -0.697706 1.437678 7 1 0 3.375666 1.129568 -0.093135 8 1 0 3.375561 -1.128963 -0.082878 9 1 0 2.353945 -1.146781 -1.567301 10 1 0 1.148643 -2.444928 0.194422 11 1 0 1.158537 2.446771 0.192702 12 1 0 0.347470 1.258970 2.244482 13 1 0 0.344053 -1.252901 2.247163 14 1 0 2.346958 1.139547 -1.572291 15 6 0 -1.465140 1.139185 -0.242031 16 6 0 -0.275963 0.704251 -1.027090 17 6 0 -0.275339 -0.704096 -1.026686 18 6 0 -1.464626 -1.139654 -0.243201 19 8 0 -2.148380 -0.000513 0.226033 20 1 0 0.138951 1.350350 -1.805055 21 1 0 0.148458 -1.350190 -1.799555 22 8 0 -1.950755 -2.219497 0.051706 23 8 0 -1.951952 2.218770 0.052839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573083 0.8589783 0.6514941 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6700786298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004969 -0.000216 -0.000234 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514860181489E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9989 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 -0.000396592 -0.000792647 0.000068270 2 6 0.000547314 0.000132103 0.000370781 3 6 0.000363848 0.000267552 0.000146581 4 6 0.000084856 0.000995597 0.000748623 5 6 -0.000474035 0.001121626 -0.000497605 6 6 -0.000217524 -0.001385492 -0.000561996 7 1 -0.000146948 -0.000115288 0.000012544 8 1 0.000145195 0.000025329 -0.000078489 9 1 -0.000025556 0.000080303 0.000347154 10 1 -0.000212798 -0.000170970 0.000040467 11 1 0.000192863 0.000090707 -0.000136653 12 1 -0.000031647 0.000219310 -0.000147453 13 1 -0.000112691 -0.000274786 -0.000175562 14 1 -0.000150298 -0.000068379 0.000018156 15 6 -0.000167562 0.000293833 -0.000417524 16 6 0.000467824 -0.000391459 0.000158021 17 6 0.000102093 -0.000015550 0.000167429 18 6 -0.000148983 -0.000257807 -0.000131848 19 8 0.000041172 0.000046678 -0.000306017 20 1 -0.000182356 0.000152874 0.000132870 21 1 0.000282770 -0.000084894 -0.000233456 22 8 0.000066290 0.000413205 0.000218465 23 8 -0.000027235 -0.000281847 0.000257243 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385492 RMS 0.000363231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002017656 RMS 0.000274732 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 7 8 12 13 15 16 17 18 19 20 21 25 26 27 29 30 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06761 -0.00060 0.00471 0.00831 0.00929 Eigenvalues --- 0.01256 0.01427 0.01782 0.02023 0.02187 Eigenvalues --- 0.02310 0.02473 0.02603 0.03023 0.03387 Eigenvalues --- 0.03854 0.04381 0.04531 0.04968 0.05444 Eigenvalues --- 0.05800 0.07183 0.07476 0.08146 0.08261 Eigenvalues --- 0.12324 0.12480 0.14387 0.14557 0.14733 Eigenvalues --- 0.15711 0.15870 0.16473 0.20074 0.21232 Eigenvalues --- 0.21786 0.24843 0.24908 0.25342 0.25704 Eigenvalues --- 0.28828 0.30897 0.30927 0.31186 0.31344 Eigenvalues --- 0.31594 0.33375 0.33451 0.33464 0.33590 Eigenvalues --- 0.33719 0.34057 0.35097 0.37596 0.40937 Eigenvalues --- 0.42954 0.43121 0.47077 0.49175 0.59312 Eigenvalues --- 0.61137 0.95787 1.06807 Eigenvectors required to have negative eigenvalues: R4 R13 D7 D49 D57 1 -0.56508 -0.54792 0.14223 -0.13758 0.12941 D1 R22 D8 D56 D33 1 -0.12926 0.12689 0.12593 0.12263 -0.12117 RFO step: Lambda0=8.965418439D-07 Lambda=-6.04385366D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06782184 RMS(Int)= 0.00363429 Iteration 2 RMS(Cart)= 0.00443437 RMS(Int)= 0.00101523 Iteration 3 RMS(Cart)= 0.00001438 RMS(Int)= 0.00101518 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00101518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81882 -0.00119 0.00000 -0.00751 -0.00764 2.81117 R2 2.63328 -0.00077 0.00000 0.00094 0.00114 2.63442 R3 2.08353 -0.00020 0.00000 -0.00189 -0.00189 2.08165 R4 4.08476 0.00032 0.00000 -0.00075 0.00038 4.08514 R5 2.87860 -0.00045 0.00000 -0.00314 -0.00240 2.87620 R6 2.12822 -0.00015 0.00000 0.00077 0.00077 2.12899 R7 2.12180 -0.00025 0.00000 -0.00333 -0.00324 2.11857 R8 2.81721 -0.00041 0.00000 0.00027 0.00023 2.81743 R9 2.12734 0.00017 0.00000 0.00109 0.00109 2.12843 R10 2.12114 -0.00009 0.00000 -0.00018 -0.00043 2.12071 R11 2.63390 -0.00112 0.00000 -0.00468 -0.00447 2.62943 R12 2.08317 -0.00005 0.00000 -0.00019 -0.00019 2.08298 R13 4.08548 0.00006 0.00000 -0.02936 -0.02850 4.05698 R14 2.64323 -0.00202 0.00000 -0.02355 -0.02311 2.62011 R15 2.08030 -0.00023 0.00000 -0.00250 -0.00250 2.07780 R16 2.08049 -0.00032 0.00000 -0.00399 -0.00399 2.07651 R17 4.20840 0.00015 0.00000 0.17135 0.17049 4.37890 R18 4.21452 0.00000 0.00000 -0.11720 -0.11763 4.09689 R19 2.81539 -0.00029 0.00000 -0.00169 -0.00176 2.81363 R20 2.66231 0.00010 0.00000 -0.00180 -0.00148 2.66083 R21 2.30627 0.00030 0.00000 0.00015 0.00015 2.30642 R22 2.66139 0.00006 0.00000 0.00257 0.00102 2.66241 R23 2.06562 -0.00006 0.00000 0.00029 -0.00039 2.06523 R24 2.81434 -0.00012 0.00000 -0.00618 -0.00633 2.80801 R25 2.06523 0.00003 0.00000 -0.00354 -0.00429 2.06094 R26 2.66267 -0.00001 0.00000 -0.00107 -0.00079 2.66187 R27 2.30620 0.00044 0.00000 0.00100 0.00100 2.30720 A1 2.09288 0.00011 0.00000 -0.01523 -0.01685 2.07603 A2 2.03029 -0.00020 0.00000 0.00245 0.00328 2.03357 A3 2.09377 0.00005 0.00000 0.00342 0.00379 2.09756 A4 1.98224 -0.00019 0.00000 -0.00642 -0.00925 1.97299 A5 1.87549 0.00005 0.00000 -0.01335 -0.01189 1.86360 A6 1.92192 -0.00001 0.00000 0.01242 0.01185 1.93377 A7 1.90354 0.00006 0.00000 0.00310 0.00269 1.90623 A8 1.91718 0.00015 0.00000 0.00344 0.00649 1.92367 A9 1.85886 -0.00005 0.00000 0.00079 0.00004 1.85890 A10 1.98287 -0.00032 0.00000 -0.00243 -0.00490 1.97797 A11 1.90325 0.00013 0.00000 0.00609 0.00579 1.90904 A12 1.91792 0.00014 0.00000 0.00103 0.00408 1.92200 A13 1.87585 0.00010 0.00000 0.01068 0.01215 1.88801 A14 1.92005 0.00009 0.00000 -0.00911 -0.01016 1.90988 A15 1.85930 -0.00013 0.00000 -0.00617 -0.00688 1.85242 A16 2.09349 0.00011 0.00000 0.01139 0.01030 2.10379 A17 2.02836 -0.00003 0.00000 -0.00471 -0.00400 2.02436 A18 2.09331 -0.00007 0.00000 -0.00531 -0.00492 2.08839 A19 2.06401 0.00001 0.00000 -0.00006 -0.00034 2.06367 A20 2.10626 0.00011 0.00000 -0.00006 0.00005 2.10631 A21 2.10062 -0.00014 0.00000 -0.00106 -0.00084 2.09978 A22 2.06282 0.00021 0.00000 -0.00118 -0.00156 2.06127 A23 2.10669 0.00003 0.00000 0.00493 0.00504 2.11173 A24 2.10103 -0.00025 0.00000 -0.00124 -0.00103 2.10000 A25 1.74259 0.00017 0.00000 -0.07895 -0.08121 1.66138 A26 1.74886 -0.00001 0.00000 0.06271 0.06031 1.80917 A27 1.90287 -0.00005 0.00000 0.00016 -0.00033 1.90253 A28 2.35174 0.00000 0.00000 -0.00180 -0.00156 2.35018 A29 2.02850 0.00006 0.00000 0.00166 0.00190 2.03040 A30 1.86726 0.00000 0.00000 -0.00309 -0.00281 1.86445 A31 2.10071 0.00009 0.00000 -0.01310 -0.01146 2.08924 A32 2.20324 -0.00009 0.00000 0.00417 0.00184 2.20508 A33 1.86738 0.00011 0.00000 0.00278 0.00308 1.87046 A34 2.20329 -0.00002 0.00000 -0.00540 -0.00769 2.19560 A35 2.10460 -0.00010 0.00000 0.00555 0.00747 2.11207 A36 1.90315 -0.00016 0.00000 -0.00176 -0.00237 1.90078 A37 2.35182 0.00004 0.00000 0.00046 0.00076 2.35258 A38 2.02815 0.00012 0.00000 0.00125 0.00155 2.02970 A39 1.88393 0.00011 0.00000 0.00114 0.00086 1.88479 A40 1.81899 0.00030 0.00000 -0.04471 -0.04743 1.77155 A41 1.82998 0.00007 0.00000 0.04642 0.04315 1.87312 D1 -0.56388 0.00000 0.00000 -0.11486 -0.11426 -0.67814 D2 1.54306 0.00000 0.00000 -0.12424 -0.12464 1.41842 D3 -2.72222 -0.00004 0.00000 -0.12423 -0.12509 -2.84731 D4 2.96061 0.00009 0.00000 -0.08992 -0.08939 2.87122 D5 -1.21564 0.00009 0.00000 -0.09931 -0.09977 -1.31541 D6 0.80227 0.00005 0.00000 -0.09929 -0.10023 0.70204 D7 0.58722 0.00016 0.00000 0.02513 0.02417 0.61139 D8 -2.72392 0.00009 0.00000 0.04164 0.04130 -2.68262 D9 -2.95123 0.00001 0.00000 -0.00114 -0.00197 -2.95320 D10 0.02082 -0.00006 0.00000 0.01537 0.01515 0.03597 D11 0.00379 0.00000 0.00000 0.13965 0.13936 0.14315 D12 2.09552 0.00001 0.00000 0.15590 0.15571 2.25123 D13 -2.15570 0.00000 0.00000 0.15256 0.15309 -2.00261 D14 -2.08728 0.00002 0.00000 0.15857 0.15844 -1.92884 D15 0.00445 0.00003 0.00000 0.17483 0.17478 0.17923 D16 2.03642 0.00003 0.00000 0.17149 0.17216 2.20858 D17 2.16471 -0.00004 0.00000 0.15390 0.15313 2.31784 D18 -2.02675 -0.00003 0.00000 0.17016 0.16947 -1.85727 D19 0.00522 -0.00004 0.00000 0.16682 0.16685 0.17207 D20 0.58997 -0.00006 0.00000 0.09482 0.09208 0.68205 D21 -1.60574 0.00009 0.00000 0.09177 0.09077 -1.51497 D22 2.61834 -0.00003 0.00000 0.08583 0.08410 2.70243 D23 0.55732 0.00008 0.00000 -0.09077 -0.09149 0.46584 D24 -2.97216 0.00010 0.00000 -0.08837 -0.08894 -3.06110 D25 -1.54989 0.00005 0.00000 -0.10433 -0.10420 -1.65409 D26 1.20381 0.00006 0.00000 -0.10194 -0.10165 1.10216 D27 2.71565 0.00011 0.00000 -0.09817 -0.09738 2.61827 D28 -0.81384 0.00012 0.00000 -0.09578 -0.09483 -0.90867 D29 1.60882 -0.00005 0.00000 0.09418 0.09460 1.70342 D30 -0.58688 0.00019 0.00000 0.10301 0.10512 -0.48176 D31 -2.61496 0.00010 0.00000 0.09846 0.09971 -2.51525 D32 -0.58472 -0.00015 0.00000 -0.00241 -0.00154 -0.58627 D33 2.72411 0.00000 0.00000 0.00564 0.00601 2.73011 D34 2.95922 -0.00017 0.00000 -0.00522 -0.00456 2.95466 D35 -0.01514 -0.00003 0.00000 0.00283 0.00299 -0.01215 D36 -0.00032 0.00003 0.00000 0.03366 0.03368 0.03336 D37 -2.97293 0.00008 0.00000 0.01658 0.01606 -2.95687 D38 2.97460 -0.00009 0.00000 0.02573 0.02625 3.00085 D39 0.00199 -0.00004 0.00000 0.00865 0.00863 0.01061 D40 0.35350 -0.00023 0.00000 -0.14012 -0.13911 0.21440 D41 -0.35624 0.00008 0.00000 -0.13287 -0.13357 -0.48981 D42 0.01015 -0.00004 0.00000 0.01203 0.01211 0.02226 D43 2.68996 -0.00006 0.00000 -0.00919 -0.00979 2.68017 D44 -3.11657 -0.00012 0.00000 0.01064 0.01087 -3.10570 D45 -0.43677 -0.00015 0.00000 -0.01058 -0.01103 -0.44780 D46 -0.01784 0.00007 0.00000 -0.03165 -0.03181 -0.04966 D47 3.11198 0.00014 0.00000 -0.03058 -0.03086 3.08112 D48 0.00126 -0.00002 0.00000 0.01137 0.01141 0.01268 D49 2.65562 -0.00006 0.00000 0.01955 0.02016 2.67578 D50 -2.64352 -0.00005 0.00000 0.04030 0.03990 -2.60362 D51 0.01084 -0.00010 0.00000 0.04849 0.04865 0.05949 D52 2.43964 0.00015 0.00000 0.10630 0.10687 2.54651 D53 -1.25854 0.00016 0.00000 0.07728 0.07794 -1.18060 D54 -0.01228 0.00006 0.00000 -0.03125 -0.03136 -0.04364 D55 3.11666 0.00008 0.00000 -0.03654 -0.03682 3.07984 D56 -2.69979 0.00009 0.00000 -0.03525 -0.03459 -2.73438 D57 0.42916 0.00010 0.00000 -0.04055 -0.04005 0.38910 D58 1.25467 -0.00005 0.00000 0.07993 0.07969 1.33435 D59 -2.43389 -0.00005 0.00000 0.08786 0.08764 -2.34625 D60 0.01864 -0.00008 0.00000 0.03874 0.03889 0.05753 D61 -3.11295 -0.00010 0.00000 0.04294 0.04322 -3.06973 Item Value Threshold Converged? Maximum Force 0.002018 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.289997 0.001800 NO RMS Displacement 0.068146 0.001200 NO Predicted change in Energy=-1.876799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279138 1.358574 0.303167 2 6 0 -2.427875 0.794862 -0.455526 3 6 0 -2.392888 -0.723930 -0.548202 4 6 0 -1.332097 -1.342759 0.297150 5 6 0 -0.873807 -0.697328 1.441476 6 6 0 -0.826374 0.688361 1.438625 7 1 0 -3.387820 -1.141130 -0.224723 8 1 0 -3.362929 1.111858 0.087097 9 1 0 -2.486718 1.244347 -1.480886 10 1 0 -1.096133 2.438684 0.187804 11 1 0 -1.215500 -2.434809 0.203242 12 1 0 -0.406853 -1.266839 2.257910 13 1 0 -0.313213 1.227535 2.246961 14 1 0 -2.253119 -1.042502 -1.615149 15 6 0 1.473009 -1.139732 -0.213814 16 6 0 0.271303 -0.745872 -0.999708 17 6 0 0.258598 0.662155 -1.047232 18 6 0 1.457525 1.136814 -0.308808 19 8 0 2.139379 0.022812 0.218674 20 1 0 -0.123806 -1.423165 -1.760980 21 1 0 -0.196146 1.269947 -1.830309 22 8 0 1.956223 2.229537 -0.089944 23 8 0 1.978651 -2.203871 0.104886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487610 0.000000 3 C 2.510396 1.522019 0.000000 4 C 2.701858 2.517275 1.490922 0.000000 5 C 2.384696 2.870606 2.503425 1.391436 0.000000 6 C 1.394076 2.482732 2.897588 2.384150 1.386503 7 H 3.312662 2.173208 1.126315 2.130494 3.048515 8 H 2.109441 1.126611 2.171336 3.192734 3.362027 9 H 2.157345 1.121098 2.180096 3.344798 3.861577 10 H 1.101561 2.211236 3.496485 3.790375 3.384626 11 H 3.795232 3.512065 2.208623 1.102264 2.160745 12 H 3.387432 3.962055 3.480424 2.169428 1.099524 13 H 2.174516 3.458676 3.993269 3.383237 2.160594 14 H 3.223932 2.179718 1.122229 2.143670 3.371143 15 C 3.752748 4.360961 3.902547 2.858482 2.905727 16 C 2.920624 3.155243 2.702268 2.146859 2.696852 17 C 2.161760 2.754063 3.033256 2.890909 3.053556 18 C 2.813009 3.903177 4.283148 3.781198 3.444224 19 O 3.671193 4.680856 4.656949 3.731231 3.330636 20 H 3.651516 3.454358 2.666176 2.387955 3.368244 21 H 2.394252 2.663897 3.231876 3.555657 3.877367 22 O 3.373526 4.627339 5.277096 4.870748 4.349811 23 O 4.831514 5.359472 4.661235 3.426300 3.491800 6 7 8 9 10 6 C 0.000000 7 H 3.560165 0.000000 8 H 2.905184 2.274601 0.000000 9 H 3.404321 2.842610 1.801074 0.000000 10 H 2.168168 4.270490 2.628493 2.478849 0.000000 11 H 3.381092 2.564319 4.147745 4.241281 4.874979 12 H 2.161026 3.881422 4.371386 4.960896 4.300157 13 H 1.098840 4.601414 3.738872 4.315234 2.513956 14 H 3.789066 1.797375 2.961517 2.302666 4.087531 15 C 3.370407 4.860842 5.342893 4.792571 4.423443 16 C 3.034368 3.761118 4.223736 3.434993 3.663531 17 C 2.712441 4.150268 3.821570 2.839676 2.552775 18 C 2.910469 5.354762 4.836750 4.116112 2.909065 19 O 3.275199 5.665801 5.610591 5.077541 4.038059 20 H 3.897386 3.618483 4.509285 3.574552 4.433628 21 H 3.379550 4.310219 3.705395 2.317212 2.499740 22 O 3.529107 6.319681 5.438192 4.758681 3.072094 23 O 4.244059 5.480609 6.287039 5.860410 5.569066 11 12 13 14 15 11 H 0.000000 12 H 2.497944 0.000000 13 H 4.289950 2.496154 0.000000 14 H 2.514302 4.296465 4.881823 0.000000 15 C 3.013178 3.107967 3.853563 3.982113 0.000000 16 C 2.551505 3.367993 3.844067 2.615237 1.488910 17 C 3.650731 3.884303 3.390918 3.088221 2.327269 18 C 4.490406 3.980138 3.110578 4.497202 2.278580 19 O 4.158768 3.507846 3.403015 4.877688 1.408050 20 H 2.464424 4.031877 4.808916 2.167982 2.241401 21 H 4.347370 4.815934 4.079171 3.102395 3.347491 22 O 5.648178 4.829202 3.408148 5.545363 3.405997 23 O 3.203999 3.347264 4.649266 4.713298 1.220506 16 17 18 19 20 16 C 0.000000 17 C 1.408887 0.000000 18 C 2.330015 1.485933 0.000000 19 O 2.359033 2.355550 1.408603 0.000000 20 H 1.092874 2.237014 3.341093 3.336448 0.000000 21 H 2.229784 1.090602 2.251070 3.347888 2.694976 22 O 3.538317 2.501004 1.220920 2.235716 4.523397 23 O 2.502185 3.535544 3.406302 2.235375 2.917411 21 22 23 21 H 0.000000 22 O 2.929570 0.000000 23 O 4.532344 4.437744 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.290298 -1.334083 0.341219 2 6 0 2.425239 -0.789175 -0.451225 3 6 0 2.377404 0.725102 -0.596888 4 6 0 1.322345 1.365666 0.239400 5 6 0 0.883150 0.757731 1.411414 6 6 0 0.846374 -0.627503 1.457965 7 1 0 3.372991 1.160691 -0.300826 8 1 0 3.369311 -1.080002 0.090440 9 1 0 2.474934 -1.274148 -1.460775 10 1 0 1.114223 -2.418896 0.266277 11 1 0 1.196185 2.452841 0.108560 12 1 0 0.421892 1.352307 2.213084 13 1 0 0.347363 -1.141513 2.291170 14 1 0 2.222074 1.004773 -1.672554 15 6 0 -1.487182 1.124325 -0.228825 16 6 0 -0.292227 0.711708 -1.015390 17 6 0 -0.269250 -0.696989 -1.013450 18 6 0 -1.455311 -1.153983 -0.243767 19 8 0 -2.139199 -0.027038 0.252674 20 1 0 0.088257 1.364552 -1.804947 21 1 0 0.180505 -1.328732 -1.780284 22 8 0 -1.942839 -2.241895 0.019694 23 8 0 -1.997059 2.195349 0.058523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2612306 0.8542665 0.6494373 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6434254777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009140 -0.002130 -0.002814 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.508738410721E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9989 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 0.002908368 0.002945656 -0.002337231 2 6 -0.001500882 -0.000904998 -0.000725011 3 6 -0.001329856 -0.000941619 -0.000275496 4 6 -0.000045974 -0.003987483 -0.005103900 5 6 0.001581535 -0.006612774 0.003655921 6 6 0.000255718 0.008268842 0.002655912 7 1 0.000606637 0.000639420 0.000608431 8 1 -0.000696431 -0.000215033 -0.000523705 9 1 0.000794843 -0.000179826 -0.000404707 10 1 0.000085156 0.000583215 0.000210778 11 1 -0.000100220 -0.000517458 -0.000204974 12 1 0.000350636 -0.001058707 0.000837969 13 1 0.000925990 0.001312268 0.000638564 14 1 -0.000812530 0.000278070 -0.000933243 15 6 -0.000020531 -0.000745429 0.001252760 16 6 -0.001210344 -0.003230364 0.000828307 17 6 -0.004160437 0.002621288 0.000967731 18 6 0.000513965 0.001091903 0.000782785 19 8 0.002521817 -0.000109298 -0.000442825 20 1 -0.000251763 0.000119317 -0.000884161 21 1 0.000033957 0.001026558 -0.001658797 22 8 -0.000485413 -0.000477330 0.000598606 23 8 0.000035758 0.000093781 0.000456284 ------------------------------------------------------------------- Cartesian Forces: Max 0.008268842 RMS 0.001978773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010904550 RMS 0.001389655 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 17 24 25 28 29 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 --- -0.06850 0.00118 0.00448 0.00729 0.00994 Eigenvalues --- 0.01293 0.01425 0.01699 0.02027 0.02174 Eigenvalues --- 0.02303 0.02492 0.02617 0.03001 0.03373 Eigenvalues --- 0.03883 0.04366 0.04590 0.04948 0.05463 Eigenvalues --- 0.05794 0.07176 0.07432 0.08134 0.08251 Eigenvalues --- 0.12125 0.12515 0.14221 0.14613 0.14711 Eigenvalues --- 0.15720 0.15865 0.16432 0.20021 0.21198 Eigenvalues --- 0.21780 0.24841 0.24910 0.25370 0.25674 Eigenvalues --- 0.28816 0.30876 0.30911 0.31110 0.31342 Eigenvalues --- 0.31607 0.33332 0.33453 0.33476 0.33587 Eigenvalues --- 0.33715 0.34090 0.35115 0.37589 0.40956 Eigenvalues --- 0.42935 0.43096 0.47144 0.49118 0.59364 Eigenvalues --- 0.61620 0.95788 1.06788 Eigenvectors required to have negative eigenvalues: R4 R13 D50 D7 D1 1 -0.56144 -0.55169 0.13831 0.13791 -0.13133 D8 R22 D49 D2 R11 1 0.12896 0.12846 -0.12699 -0.12399 0.11723 RFO step: Lambda0=1.324372352D-04 Lambda=-1.07206874D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03823797 RMS(Int)= 0.00106753 Iteration 2 RMS(Cart)= 0.00129198 RMS(Int)= 0.00030166 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00030166 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81117 0.00397 0.00000 0.00523 0.00516 2.81634 R2 2.63442 0.00328 0.00000 -0.00180 -0.00175 2.63267 R3 2.08165 0.00056 0.00000 0.00107 0.00107 2.08272 R4 4.08514 -0.00195 0.00000 0.00347 0.00371 4.08885 R5 2.87620 0.00173 0.00000 0.00090 0.00114 2.87734 R6 2.12899 0.00027 0.00000 -0.00057 -0.00057 2.12842 R7 2.11857 0.00059 0.00000 0.00187 0.00190 2.12047 R8 2.81743 0.00168 0.00000 0.00018 0.00017 2.81761 R9 2.12843 -0.00060 0.00000 -0.00078 -0.00078 2.12765 R10 2.12071 0.00087 0.00000 0.00111 0.00108 2.12178 R11 2.62943 0.00626 0.00000 0.00354 0.00362 2.63305 R12 2.08298 0.00052 0.00000 0.00049 0.00049 2.08347 R13 4.05698 -0.00175 0.00000 0.02690 0.02718 4.08416 R14 2.62011 0.01090 0.00000 0.02130 0.02143 2.64155 R15 2.07780 0.00132 0.00000 0.00229 0.00229 2.08008 R16 2.07651 0.00155 0.00000 0.00321 0.00321 2.07972 R17 4.37890 -0.00066 0.00000 -0.09042 -0.09062 4.28828 R18 4.09689 0.00036 0.00000 0.07452 0.07439 4.17128 R19 2.81363 0.00173 0.00000 0.00197 0.00198 2.81561 R20 2.66083 0.00092 0.00000 0.00157 0.00164 2.66247 R21 2.30642 0.00005 0.00000 0.00003 0.00003 2.30646 R22 2.66241 0.00280 0.00000 -0.00039 -0.00084 2.66157 R23 2.06523 0.00070 0.00000 0.00063 0.00040 2.06564 R24 2.80801 0.00171 0.00000 0.00561 0.00556 2.81356 R25 2.06094 0.00118 0.00000 0.00392 0.00369 2.06463 R26 2.66187 0.00112 0.00000 0.00127 0.00131 2.66319 R27 2.30720 -0.00052 0.00000 -0.00052 -0.00052 2.30669 A1 2.07603 -0.00048 0.00000 0.01002 0.00948 2.08551 A2 2.03357 0.00060 0.00000 -0.00190 -0.00164 2.03193 A3 2.09756 -0.00013 0.00000 -0.00208 -0.00195 2.09561 A4 1.97299 0.00163 0.00000 0.00861 0.00779 1.98078 A5 1.86360 -0.00012 0.00000 0.00783 0.00822 1.87182 A6 1.93377 -0.00057 0.00000 -0.00841 -0.00855 1.92522 A7 1.90623 -0.00059 0.00000 -0.00312 -0.00327 1.90297 A8 1.92367 -0.00057 0.00000 -0.00419 -0.00326 1.92041 A9 1.85890 0.00014 0.00000 -0.00083 -0.00107 1.85783 A10 1.97797 0.00136 0.00000 0.00523 0.00450 1.98247 A11 1.90904 -0.00051 0.00000 -0.00465 -0.00480 1.90424 A12 1.92200 -0.00083 0.00000 -0.00575 -0.00481 1.91719 A13 1.88801 -0.00040 0.00000 -0.00827 -0.00779 1.88022 A14 1.90988 -0.00021 0.00000 0.00897 0.00864 1.91852 A15 1.85242 0.00054 0.00000 0.00436 0.00413 1.85656 A16 2.10379 -0.00077 0.00000 -0.00466 -0.00496 2.09883 A17 2.02436 0.00025 0.00000 0.00260 0.00279 2.02716 A18 2.08839 0.00053 0.00000 0.00418 0.00428 2.09267 A19 2.06367 -0.00055 0.00000 0.00094 0.00085 2.06453 A20 2.10631 -0.00016 0.00000 -0.00031 -0.00028 2.10603 A21 2.09978 0.00078 0.00000 0.00011 0.00017 2.09995 A22 2.06127 -0.00105 0.00000 0.00050 0.00036 2.06162 A23 2.11173 -0.00023 0.00000 -0.00361 -0.00360 2.10813 A24 2.10000 0.00128 0.00000 0.00087 0.00090 2.10091 A25 1.66138 0.00011 0.00000 0.04847 0.04799 1.70937 A26 1.80917 -0.00067 0.00000 -0.03566 -0.03625 1.77292 A27 1.90253 0.00034 0.00000 0.00055 0.00030 1.90283 A28 2.35018 0.00016 0.00000 0.00142 0.00155 2.35173 A29 2.03040 -0.00050 0.00000 -0.00195 -0.00182 2.02858 A30 1.86445 -0.00017 0.00000 0.00233 0.00231 1.86676 A31 2.08924 0.00086 0.00000 0.00971 0.01022 2.09946 A32 2.20508 -0.00060 0.00000 -0.00097 -0.00173 2.20335 A33 1.87046 -0.00067 0.00000 -0.00224 -0.00222 1.86824 A34 2.19560 0.00031 0.00000 0.00478 0.00414 2.19975 A35 2.11207 0.00034 0.00000 -0.00424 -0.00365 2.10842 A36 1.90078 0.00060 0.00000 0.00216 0.00182 1.90260 A37 2.35258 -0.00012 0.00000 -0.00053 -0.00037 2.35221 A38 2.02970 -0.00049 0.00000 -0.00152 -0.00136 2.02834 A39 1.88479 -0.00006 0.00000 -0.00023 -0.00057 1.88422 A40 1.77155 -0.00071 0.00000 0.03008 0.02933 1.80089 A41 1.87312 -0.00152 0.00000 -0.02525 -0.02610 1.84702 D1 -0.67814 -0.00023 0.00000 0.06325 0.06342 -0.61472 D2 1.41842 -0.00006 0.00000 0.06974 0.06963 1.48805 D3 -2.84731 -0.00025 0.00000 0.06884 0.06854 -2.77877 D4 2.87122 -0.00019 0.00000 0.04847 0.04863 2.91985 D5 -1.31541 -0.00002 0.00000 0.05495 0.05484 -1.26057 D6 0.70204 -0.00022 0.00000 0.05405 0.05375 0.75579 D7 0.61139 -0.00061 0.00000 -0.01353 -0.01382 0.59757 D8 -2.68262 -0.00049 0.00000 -0.03009 -0.03017 -2.71280 D9 -2.95320 -0.00048 0.00000 0.00199 0.00173 -2.95147 D10 0.03597 -0.00036 0.00000 -0.01457 -0.01463 0.02135 D11 0.14315 -0.00010 0.00000 -0.07477 -0.07489 0.06826 D12 2.25123 -0.00006 0.00000 -0.08516 -0.08525 2.16598 D13 -2.00261 -0.00018 0.00000 -0.08589 -0.08577 -2.08838 D14 -1.92884 -0.00059 0.00000 -0.08793 -0.08797 -2.01681 D15 0.17923 -0.00055 0.00000 -0.09832 -0.09832 0.08091 D16 2.20858 -0.00067 0.00000 -0.09905 -0.09885 2.10973 D17 2.31784 -0.00008 0.00000 -0.08269 -0.08290 2.23493 D18 -1.85727 -0.00005 0.00000 -0.09307 -0.09326 -1.95054 D19 0.17207 -0.00016 0.00000 -0.09380 -0.09379 0.07829 D20 0.68205 0.00041 0.00000 -0.04440 -0.04514 0.63692 D21 -1.51497 -0.00087 0.00000 -0.04634 -0.04661 -1.56158 D22 2.70243 0.00006 0.00000 -0.03989 -0.04037 2.66206 D23 0.46584 0.00004 0.00000 0.04531 0.04503 0.51086 D24 -3.06110 0.00019 0.00000 0.05219 0.05196 -3.00914 D25 -1.65409 0.00008 0.00000 0.05366 0.05369 -1.60039 D26 1.10216 0.00024 0.00000 0.06054 0.06063 1.16279 D27 2.61827 -0.00023 0.00000 0.04825 0.04851 2.66678 D28 -0.90867 -0.00008 0.00000 0.05512 0.05544 -0.85323 D29 1.70342 0.00049 0.00000 -0.05000 -0.04973 1.65370 D30 -0.48176 -0.00052 0.00000 -0.05892 -0.05815 -0.53991 D31 -2.51525 -0.00024 0.00000 -0.05605 -0.05560 -2.57085 D32 -0.58627 0.00060 0.00000 0.00716 0.00742 -0.57884 D33 2.73011 0.00008 0.00000 0.00239 0.00252 2.73263 D34 2.95466 0.00052 0.00000 0.00048 0.00066 2.95532 D35 -0.01215 0.00000 0.00000 -0.00429 -0.00425 -0.01640 D36 0.03336 -0.00029 0.00000 -0.02203 -0.02201 0.01135 D37 -2.95687 -0.00028 0.00000 -0.00518 -0.00531 -2.96219 D38 3.00085 0.00013 0.00000 -0.01732 -0.01717 2.98368 D39 0.01061 0.00015 0.00000 -0.00047 -0.00047 0.01014 D40 0.21440 0.00068 0.00000 0.06809 0.06840 0.28280 D41 -0.48981 -0.00011 0.00000 0.06800 0.06777 -0.42204 D42 0.02226 -0.00038 0.00000 -0.01890 -0.01887 0.00339 D43 2.68017 -0.00044 0.00000 0.00015 0.00001 2.68018 D44 -3.10570 -0.00010 0.00000 -0.02198 -0.02193 -3.12763 D45 -0.44780 -0.00017 0.00000 -0.00293 -0.00305 -0.45085 D46 -0.04966 0.00063 0.00000 0.03776 0.03770 -0.01196 D47 3.08112 0.00041 0.00000 0.04024 0.04015 3.12127 D48 0.01268 -0.00002 0.00000 -0.00661 -0.00660 0.00607 D49 2.67578 -0.00002 0.00000 -0.01178 -0.01162 2.66416 D50 -2.60362 -0.00049 0.00000 -0.03126 -0.03136 -2.63497 D51 0.05949 -0.00049 0.00000 -0.03643 -0.03638 0.02311 D52 2.54651 -0.00047 0.00000 -0.06088 -0.06078 2.48574 D53 -1.18060 -0.00029 0.00000 -0.03589 -0.03577 -1.21636 D54 -0.04364 0.00040 0.00000 0.03001 0.02999 -0.01365 D55 3.07984 0.00036 0.00000 0.03833 0.03825 3.11809 D56 -2.73438 0.00039 0.00000 0.03193 0.03214 -2.70224 D57 0.38910 0.00036 0.00000 0.04025 0.04040 0.42951 D58 1.33435 0.00050 0.00000 -0.03412 -0.03420 1.30015 D59 -2.34625 0.00026 0.00000 -0.03897 -0.03908 -2.38534 D60 0.05753 -0.00062 0.00000 -0.04181 -0.04178 0.01575 D61 -3.06973 -0.00060 0.00000 -0.04841 -0.04832 -3.11805 Item Value Threshold Converged? Maximum Force 0.010905 0.000450 NO RMS Force 0.001390 0.000300 NO Maximum Displacement 0.163700 0.001800 NO RMS Displacement 0.038081 0.001200 NO Predicted change in Energy=-5.675335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287702 1.362148 0.302582 2 6 0 -2.416246 0.782878 -0.479691 3 6 0 -2.406435 -0.739095 -0.523065 4 6 0 -1.325374 -1.352472 0.300464 5 6 0 -0.853409 -0.700274 1.437702 6 6 0 -0.827034 0.697323 1.436894 7 1 0 -3.391560 -1.125079 -0.138097 8 1 0 -3.371659 1.130344 0.005111 9 1 0 -2.420266 1.197095 -1.522536 10 1 0 -1.118421 2.445415 0.190508 11 1 0 -1.196358 -2.442686 0.198762 12 1 0 -0.364735 -1.264781 2.246493 13 1 0 -0.309577 1.244585 2.239346 14 1 0 -2.322928 -1.089612 -1.586475 15 6 0 1.462615 -1.143568 -0.231194 16 6 0 0.268285 -0.727419 -1.018830 17 6 0 0.262978 0.680788 -1.043836 18 6 0 1.457330 1.135280 -0.279828 19 8 0 2.148591 0.007055 0.205337 20 1 0 -0.144965 -1.388922 -1.784649 21 1 0 -0.173914 1.308132 -1.824373 22 8 0 1.941555 2.222339 -0.008153 23 8 0 1.949498 -2.215924 0.089239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490341 0.000000 3 C 2.519619 1.522623 0.000000 4 C 2.714882 2.521579 1.491014 0.000000 5 C 2.393886 2.884197 2.501600 1.393350 0.000000 6 C 1.393152 2.491227 2.898145 2.396138 1.397846 7 H 3.287357 2.169844 1.125902 2.124421 3.017584 8 H 2.117805 1.126312 2.169200 3.230927 3.427107 9 H 2.154298 1.122105 2.178983 3.320002 3.849423 10 H 1.102127 2.213040 3.508457 3.805110 3.394272 11 H 3.807346 3.514639 2.210779 1.102523 2.165315 12 H 3.395793 3.979156 3.480710 2.171991 1.100733 13 H 2.172925 3.470502 3.995336 3.396440 2.172754 14 H 3.263642 2.177131 1.122799 2.150523 3.384777 15 C 3.758693 4.338031 3.901069 2.845907 2.888891 16 C 2.921219 3.127039 2.720302 2.161244 2.700645 17 C 2.163724 2.739876 3.068067 2.909321 3.051505 18 C 2.815293 3.894704 4.301293 3.777445 3.414481 19 O 3.695111 4.680695 4.672855 3.731728 3.321301 20 H 3.637413 3.402698 2.669854 2.396329 3.370412 21 H 2.401537 2.666855 3.296770 3.594385 3.890571 22 O 3.356276 4.613548 5.285853 4.852560 4.294646 23 O 4.829863 5.326933 4.640053 3.393369 3.460034 6 7 8 9 10 6 C 0.000000 7 H 3.518315 0.000000 8 H 2.951716 2.260053 0.000000 9 H 3.397998 2.872730 1.800919 0.000000 10 H 2.166613 4.245417 2.615505 2.487493 0.000000 11 H 3.395443 2.582338 4.187598 4.208186 4.888729 12 H 2.172331 3.855834 4.449945 4.948902 4.308210 13 H 1.100539 4.556990 3.792256 4.313817 2.508776 14 H 3.817277 1.800286 2.925951 2.289671 4.135810 15 C 3.378445 4.855103 5.347590 4.714131 4.440763 16 C 3.043057 3.785272 4.212948 3.344515 3.667741 17 C 2.709690 4.175783 3.809590 2.774081 2.558471 18 C 2.890893 5.351732 4.837391 4.072333 2.927825 19 O 3.293562 5.665063 5.636935 5.027544 4.076664 20 H 3.898203 3.649812 4.467830 3.454444 4.421652 21 H 3.381644 4.372332 3.688386 2.269258 2.499049 22 O 3.475474 6.297952 5.424285 4.729689 3.074521 23 O 4.244091 5.456053 6.286438 5.774197 5.581260 11 12 13 14 15 11 H 0.000000 12 H 2.504448 0.000000 13 H 4.306545 2.509982 0.000000 14 H 2.507397 4.307767 4.913142 0.000000 15 C 2.990436 3.081044 3.866200 4.021198 0.000000 16 C 2.563172 3.369244 3.852069 2.677272 1.489958 17 C 3.664669 3.873697 3.380084 3.180516 2.329762 18 C 4.480285 3.932240 3.078984 4.576879 2.279373 19 O 4.146078 3.478605 3.422172 4.940420 1.408920 20 H 2.479872 4.039037 4.811964 2.207348 2.248941 21 H 4.382591 4.819569 4.066479 3.228627 3.350713 22 O 5.625990 4.749990 3.327890 5.625472 3.407119 23 O 3.155919 3.303648 4.658487 4.725486 1.220525 16 17 18 19 20 16 C 0.000000 17 C 1.408440 0.000000 18 C 2.330150 1.488874 0.000000 19 O 2.360845 2.360061 1.409298 0.000000 20 H 1.093088 2.235827 3.347153 3.342035 0.000000 21 H 2.233363 1.092553 2.253098 3.347619 2.697502 22 O 3.538696 2.503325 1.220646 2.235157 4.533289 23 O 2.503985 3.538241 3.407200 2.234894 2.929533 21 22 23 21 H 0.000000 22 O 2.934218 0.000000 23 O 4.537594 4.439338 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291992 -1.348412 0.321588 2 6 0 2.412310 -0.777119 -0.478180 3 6 0 2.393747 0.743755 -0.548730 4 6 0 1.314529 1.365898 0.270629 5 6 0 0.853423 0.731639 1.422376 6 6 0 0.834828 -0.665871 1.446758 7 1 0 3.379127 1.141951 -0.177084 8 1 0 3.372698 -1.110615 0.006603 9 1 0 2.412026 -1.209948 -1.513447 10 1 0 1.128040 -2.434423 0.230016 11 1 0 1.178800 2.453392 0.150259 12 1 0 0.366748 1.307888 2.224061 13 1 0 0.325525 -1.201465 2.262193 14 1 0 2.301549 1.074680 -1.617685 15 6 0 -1.475568 1.132284 -0.239243 16 6 0 -0.283955 0.708596 -1.026976 17 6 0 -0.270963 -0.699784 -1.026801 18 6 0 -1.457898 -1.147007 -0.247106 19 8 0 -2.152343 -0.014049 0.222224 20 1 0 0.120740 1.358500 -1.807160 21 1 0 0.164459 -1.338635 -1.798779 22 8 0 -1.934328 -2.231643 0.047098 23 8 0 -1.966375 2.207543 0.065069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580965 0.8581804 0.6509321 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6348088303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004711 0.002099 0.001436 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514251151656E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9989 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 -0.000195582 -0.000003786 0.000250269 2 6 0.000091117 0.000122529 -0.000111477 3 6 0.000079552 -0.000265134 -0.000060390 4 6 0.000062637 0.000393132 0.000319047 5 6 -0.000327377 0.000285856 -0.000215405 6 6 0.000119706 -0.000675044 -0.000085199 7 1 0.000149481 0.000034732 0.000229827 8 1 -0.000112213 0.000114430 -0.000104205 9 1 0.000364878 -0.000125032 -0.000030548 10 1 -0.000040866 0.000094852 0.000024989 11 1 0.000021247 0.000103145 -0.000029797 12 1 -0.000005479 0.000058895 -0.000056892 13 1 0.000032104 -0.000067795 0.000011221 14 1 -0.000219652 -0.000150588 0.000023699 15 6 -0.000207572 0.000145588 0.000031222 16 6 0.000481595 -0.000099737 -0.000028908 17 6 -0.000162454 -0.000193353 0.000151836 18 6 0.000000952 -0.000070034 0.000036036 19 8 -0.000058782 0.000066000 -0.000298934 20 1 -0.000065000 0.000093226 -0.000005928 21 1 0.000072770 0.000214837 -0.000080966 22 8 -0.000080678 -0.000109402 0.000029058 23 8 -0.000000382 0.000032681 0.000001443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675044 RMS 0.000176485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650299 RMS 0.000104722 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 13 15 16 17 18 19 20 24 25 26 27 28 29 33 34 35 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 --- -0.07064 0.00081 0.00507 0.00713 0.01079 Eigenvalues --- 0.01289 0.01404 0.01697 0.02027 0.02165 Eigenvalues --- 0.02315 0.02488 0.02614 0.03023 0.03365 Eigenvalues --- 0.03859 0.04346 0.04621 0.04918 0.05465 Eigenvalues --- 0.05814 0.07196 0.07455 0.08151 0.08278 Eigenvalues --- 0.12268 0.12506 0.14316 0.14581 0.14749 Eigenvalues --- 0.15707 0.15863 0.16463 0.20074 0.21225 Eigenvalues --- 0.21798 0.24846 0.24910 0.25356 0.25691 Eigenvalues --- 0.28896 0.30896 0.30930 0.31178 0.31348 Eigenvalues --- 0.31666 0.33369 0.33455 0.33473 0.33591 Eigenvalues --- 0.33725 0.34091 0.35154 0.37660 0.40899 Eigenvalues --- 0.42954 0.43121 0.47190 0.49214 0.59386 Eigenvalues --- 0.62136 0.95789 1.06865 Eigenvectors required to have negative eigenvalues: R4 R13 D50 D7 D1 1 -0.56197 -0.54944 0.14220 0.14088 -0.13542 D8 R22 D49 D2 A40 1 0.13077 0.12850 -0.12602 -0.12496 -0.12285 RFO step: Lambda0=2.625575367D-07 Lambda=-2.06697117D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04388373 RMS(Int)= 0.00142829 Iteration 2 RMS(Cart)= 0.00186428 RMS(Int)= 0.00034038 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00034037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81634 0.00000 0.00000 0.00056 0.00056 2.81690 R2 2.63267 0.00002 0.00000 0.00123 0.00133 2.63401 R3 2.08272 0.00008 0.00000 0.00124 0.00124 2.08396 R4 4.08885 0.00007 0.00000 -0.01036 -0.00975 4.07910 R5 2.87734 0.00012 0.00000 0.00372 0.00382 2.88116 R6 2.12842 0.00009 0.00000 0.00012 0.00012 2.12854 R7 2.12047 -0.00001 0.00000 0.00136 0.00126 2.12173 R8 2.81761 -0.00019 0.00000 -0.00192 -0.00198 2.81563 R9 2.12765 -0.00006 0.00000 0.00019 0.00019 2.12784 R10 2.12178 0.00003 0.00000 -0.00074 -0.00087 2.12091 R11 2.63305 -0.00046 0.00000 -0.00304 -0.00301 2.63004 R12 2.08347 -0.00010 0.00000 -0.00093 -0.00093 2.08253 R13 4.08416 0.00015 0.00000 -0.00075 -0.00059 4.08357 R14 2.64155 -0.00065 0.00000 -0.00755 -0.00741 2.63414 R15 2.08008 -0.00007 0.00000 -0.00106 -0.00106 2.07903 R16 2.07972 -0.00001 0.00000 -0.00024 -0.00024 2.07947 R17 4.28828 -0.00017 0.00000 -0.08881 -0.08921 4.19907 R18 4.17128 -0.00001 0.00000 0.02481 0.02466 4.19594 R19 2.81561 -0.00024 0.00000 -0.00371 -0.00374 2.81188 R20 2.66247 -0.00012 0.00000 0.00006 0.00016 2.66263 R21 2.30646 -0.00003 0.00000 0.00035 0.00035 2.30681 R22 2.66157 -0.00001 0.00000 0.00032 -0.00005 2.66152 R23 2.06564 -0.00004 0.00000 -0.00041 -0.00047 2.06516 R24 2.81356 -0.00017 0.00000 -0.00004 -0.00008 2.81348 R25 2.06463 0.00006 0.00000 0.00077 0.00052 2.06515 R26 2.66319 -0.00022 0.00000 -0.00166 -0.00156 2.66162 R27 2.30669 -0.00012 0.00000 -0.00003 -0.00003 2.30666 A1 2.08551 -0.00002 0.00000 0.00946 0.00905 2.09456 A2 2.03193 -0.00001 0.00000 -0.00407 -0.00383 2.02810 A3 2.09561 0.00004 0.00000 -0.00219 -0.00207 2.09353 A4 1.98078 -0.00012 0.00000 0.00050 -0.00053 1.98024 A5 1.87182 0.00001 0.00000 0.00469 0.00526 1.87708 A6 1.92522 0.00004 0.00000 -0.00574 -0.00599 1.91923 A7 1.90297 0.00003 0.00000 0.00342 0.00343 1.90639 A8 1.92041 0.00007 0.00000 -0.00306 -0.00211 1.91830 A9 1.85783 -0.00003 0.00000 0.00056 0.00030 1.85814 A10 1.98247 -0.00011 0.00000 -0.00098 -0.00180 1.98067 A11 1.90424 0.00005 0.00000 0.00143 0.00147 1.90571 A12 1.91719 0.00003 0.00000 0.00278 0.00350 1.92069 A13 1.88022 -0.00005 0.00000 -0.00579 -0.00543 1.87480 A14 1.91852 0.00010 0.00000 0.00152 0.00133 1.91986 A15 1.85656 -0.00002 0.00000 0.00100 0.00091 1.85746 A16 2.09883 0.00013 0.00000 -0.00616 -0.00665 2.09219 A17 2.02716 -0.00007 0.00000 0.00163 0.00186 2.02902 A18 2.09267 -0.00007 0.00000 -0.00036 -0.00021 2.09246 A19 2.06453 0.00010 0.00000 -0.00153 -0.00169 2.06284 A20 2.10603 -0.00003 0.00000 0.00114 0.00121 2.10724 A21 2.09995 -0.00008 0.00000 -0.00029 -0.00019 2.09976 A22 2.06162 0.00003 0.00000 0.00289 0.00281 2.06443 A23 2.10813 0.00005 0.00000 -0.00043 -0.00040 2.10773 A24 2.10091 -0.00009 0.00000 -0.00233 -0.00225 2.09865 A25 1.70937 0.00008 0.00000 0.04445 0.04334 1.75271 A26 1.77292 0.00005 0.00000 -0.02757 -0.02892 1.74400 A27 1.90283 0.00001 0.00000 -0.00057 -0.00067 1.90216 A28 2.35173 0.00001 0.00000 0.00053 0.00059 2.35232 A29 2.02858 -0.00002 0.00000 0.00003 0.00008 2.02867 A30 1.86676 -0.00003 0.00000 0.00113 0.00119 1.86795 A31 2.09946 0.00002 0.00000 0.00463 0.00511 2.10456 A32 2.20335 0.00002 0.00000 -0.00216 -0.00271 2.20064 A33 1.86824 -0.00001 0.00000 -0.00079 -0.00068 1.86756 A34 2.19975 0.00013 0.00000 0.00438 0.00364 2.20339 A35 2.10842 -0.00015 0.00000 -0.00960 -0.00909 2.09933 A36 1.90260 -0.00001 0.00000 -0.00049 -0.00063 1.90198 A37 2.35221 0.00001 0.00000 -0.00016 -0.00009 2.35212 A38 2.02834 0.00000 0.00000 0.00064 0.00070 2.02904 A39 1.88422 0.00004 0.00000 0.00084 0.00085 1.88507 A40 1.80089 -0.00003 0.00000 0.03570 0.03459 1.83547 A41 1.84702 -0.00008 0.00000 -0.02829 -0.02953 1.81749 D1 -0.61472 0.00012 0.00000 0.06318 0.06330 -0.55142 D2 1.48805 0.00009 0.00000 0.07100 0.07091 1.55895 D3 -2.77877 0.00008 0.00000 0.07129 0.07106 -2.70771 D4 2.91985 0.00007 0.00000 0.05526 0.05536 2.97521 D5 -1.26057 0.00004 0.00000 0.06308 0.06297 -1.19761 D6 0.75579 0.00003 0.00000 0.06337 0.06312 0.81892 D7 0.59757 -0.00003 0.00000 -0.01319 -0.01348 0.58410 D8 -2.71280 -0.00005 0.00000 -0.01250 -0.01262 -2.72542 D9 -2.95147 0.00001 0.00000 -0.00527 -0.00551 -2.95698 D10 0.02135 -0.00001 0.00000 -0.00458 -0.00465 0.01670 D11 0.06826 -0.00005 0.00000 -0.08213 -0.08201 -0.01375 D12 2.16598 -0.00016 0.00000 -0.08913 -0.08905 2.07693 D13 -2.08838 -0.00013 0.00000 -0.08554 -0.08512 -2.17351 D14 -2.01681 -0.00001 0.00000 -0.09076 -0.09073 -2.10754 D15 0.08091 -0.00012 0.00000 -0.09776 -0.09776 -0.01685 D16 2.10973 -0.00009 0.00000 -0.09417 -0.09384 2.01589 D17 2.23493 -0.00003 0.00000 -0.09168 -0.09188 2.14305 D18 -1.95054 -0.00014 0.00000 -0.09868 -0.09891 -2.04945 D19 0.07829 -0.00011 0.00000 -0.09509 -0.09499 -0.01670 D20 0.63692 -0.00005 0.00000 -0.06228 -0.06307 0.57385 D21 -1.56158 0.00002 0.00000 -0.05659 -0.05661 -1.61820 D22 2.66206 -0.00004 0.00000 -0.05935 -0.05974 2.60232 D23 0.51086 0.00007 0.00000 0.06480 0.06467 0.57553 D24 -3.00914 0.00001 0.00000 0.05106 0.05098 -2.95817 D25 -1.60039 0.00011 0.00000 0.06767 0.06773 -1.53266 D26 1.16279 0.00005 0.00000 0.05393 0.05404 1.21683 D27 2.66678 0.00011 0.00000 0.06889 0.06896 2.73574 D28 -0.85323 0.00005 0.00000 0.05515 0.05527 -0.79796 D29 1.65370 -0.00006 0.00000 -0.06297 -0.06306 1.59063 D30 -0.53991 -0.00001 0.00000 -0.06475 -0.06418 -0.60409 D31 -2.57085 0.00001 0.00000 -0.05925 -0.05895 -2.62981 D32 -0.57884 -0.00009 0.00000 -0.01669 -0.01643 -0.59527 D33 2.73263 -0.00004 0.00000 -0.01212 -0.01201 2.72061 D34 2.95532 -0.00003 0.00000 -0.00279 -0.00262 2.95270 D35 -0.01640 0.00002 0.00000 0.00177 0.00180 -0.01459 D36 0.01135 0.00002 0.00000 -0.00904 -0.00905 0.00231 D37 -2.96219 0.00002 0.00000 -0.00992 -0.01009 -2.97227 D38 2.98368 -0.00003 0.00000 -0.01345 -0.01331 2.97038 D39 0.01014 -0.00003 0.00000 -0.01433 -0.01434 -0.00420 D40 0.28280 0.00014 0.00000 0.09253 0.09271 0.37551 D41 -0.42204 0.00013 0.00000 0.09459 0.09457 -0.32747 D42 0.00339 -0.00005 0.00000 0.00581 0.00582 0.00921 D43 2.68018 -0.00003 0.00000 0.01180 0.01169 2.69187 D44 -3.12763 0.00000 0.00000 0.00612 0.00616 -3.12148 D45 -0.45085 0.00003 0.00000 0.01210 0.01203 -0.43882 D46 -0.01196 0.00008 0.00000 0.00070 0.00067 -0.01129 D47 3.12127 0.00004 0.00000 0.00046 0.00041 3.12168 D48 0.00607 0.00000 0.00000 -0.00957 -0.00956 -0.00348 D49 2.66416 -0.00010 0.00000 -0.02526 -0.02515 2.63901 D50 -2.63497 -0.00002 0.00000 -0.01844 -0.01863 -2.65361 D51 0.02311 -0.00013 0.00000 -0.03414 -0.03422 -0.01111 D52 2.48574 -0.00003 0.00000 -0.06373 -0.06358 2.42216 D53 -1.21636 -0.00001 0.00000 -0.05503 -0.05479 -1.27115 D54 -0.01365 0.00005 0.00000 0.01037 0.01033 -0.00333 D55 3.11809 0.00002 0.00000 0.00879 0.00872 3.12681 D56 -2.70224 0.00005 0.00000 0.02058 0.02074 -2.68150 D57 0.42951 0.00003 0.00000 0.01901 0.01913 0.44864 D58 1.30015 0.00004 0.00000 -0.05631 -0.05652 1.24363 D59 -2.38534 -0.00003 0.00000 -0.07107 -0.07127 -2.45661 D60 0.01575 -0.00008 0.00000 -0.00668 -0.00664 0.00911 D61 -3.11805 -0.00006 0.00000 -0.00543 -0.00536 -3.12341 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.180143 0.001800 NO RMS Displacement 0.043889 0.001200 NO Predicted change in Energy=-1.209085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303180 1.362456 0.300015 2 6 0 -2.404212 0.767365 -0.509677 3 6 0 -2.412490 -0.757192 -0.495349 4 6 0 -1.307503 -1.349400 0.309820 5 6 0 -0.845511 -0.688889 1.444403 6 6 0 -0.841787 0.705021 1.439195 7 1 0 -3.382921 -1.117888 -0.052579 8 1 0 -3.377975 1.147568 -0.090217 9 1 0 -2.346486 1.139491 -1.567412 10 1 0 -1.152849 2.449683 0.192924 11 1 0 -1.159369 -2.436752 0.208870 12 1 0 -0.343972 -1.242408 2.252152 13 1 0 -0.340245 1.260960 2.245602 14 1 0 -2.376590 -1.152010 -1.545337 15 6 0 1.450003 -1.153247 -0.268896 16 6 0 0.256116 -0.702869 -1.034323 17 6 0 0.268166 0.705469 -1.026124 18 6 0 1.467650 1.126090 -0.250924 19 8 0 2.150437 -0.022191 0.195215 20 1 0 -0.179816 -1.338361 -1.809181 21 1 0 -0.147283 1.359667 -1.796643 22 8 0 1.961408 2.200176 0.053190 23 8 0 1.928680 -2.239191 0.016987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490640 0.000000 3 C 2.521127 1.524647 0.000000 4 C 2.711878 2.520921 1.489968 0.000000 5 C 2.393137 2.892863 2.494540 1.391758 0.000000 6 C 1.393857 2.498632 2.889228 2.390194 1.393925 7 H 3.256033 2.172783 1.126003 2.119503 2.977154 8 H 2.122082 1.126374 2.173570 3.268293 3.484395 9 H 2.150693 1.122770 2.179698 3.286041 3.829743 10 H 1.102783 2.211278 3.513469 3.804026 3.392829 11 H 3.803022 3.511739 2.210692 1.102030 2.163348 12 H 3.393558 3.988919 3.473177 2.170827 1.100173 13 H 2.173213 3.477810 3.984966 3.390696 2.167746 14 H 3.298495 2.181136 1.122339 2.150237 3.390756 15 C 3.772591 4.312969 3.889344 2.824399 2.901793 16 C 2.911602 3.084507 2.723032 2.160932 2.712537 17 C 2.158566 2.722527 3.099520 2.913755 3.047625 18 C 2.834943 3.897043 4.319951 3.760845 3.393964 19 O 3.722325 4.676013 4.673051 3.705666 3.313707 20 H 3.606254 3.327270 2.654947 2.400410 3.383899 21 H 2.394176 2.664739 3.362384 3.622478 3.897241 22 O 3.379383 4.629082 5.308286 4.832300 4.261568 23 O 4.847359 5.300066 4.615687 3.369029 3.483832 6 7 8 9 10 6 C 0.000000 7 H 3.464931 0.000000 8 H 2.994528 2.265774 0.000000 9 H 3.390069 2.909412 1.801705 0.000000 10 H 2.166517 4.214387 2.593619 2.498029 0.000000 11 H 3.388997 2.598451 4.225994 4.165806 4.886466 12 H 2.168225 3.816084 4.517062 4.926720 4.304211 13 H 1.100411 4.494266 3.833629 4.310316 2.507364 14 H 3.835573 1.800609 2.899691 2.291806 4.182258 15 C 3.409258 4.837892 5.351173 4.621268 4.468693 16 C 3.050547 3.791920 4.185937 3.232957 3.664683 17 C 2.703664 4.195577 3.790214 2.705138 2.558837 18 C 2.892629 5.348160 4.848337 4.034965 2.969160 19 O 3.321103 5.646238 5.658016 4.967763 4.125756 20 H 3.894299 3.659801 4.400330 3.300403 4.393688 21 H 3.373655 4.432764 3.659816 2.222053 2.481466 22 O 3.466179 6.291469 5.444039 4.723277 3.127359 23 O 4.285621 5.429113 6.296207 5.674756 5.613583 11 12 13 14 15 11 H 0.000000 12 H 2.503264 0.000000 13 H 4.300269 2.503379 0.000000 14 H 2.491873 4.308204 4.933593 0.000000 15 C 2.946942 3.095477 3.918684 4.033871 0.000000 16 C 2.560367 3.384098 3.869131 2.719192 1.487980 17 C 3.665600 3.862128 3.373859 3.273308 2.329154 18 C 4.450447 3.893217 3.085339 4.652249 2.279476 19 O 4.096963 3.455719 3.471895 4.979958 1.409005 20 H 2.497702 4.065781 4.819074 2.220395 2.250124 21 H 4.411258 4.816868 4.048052 3.367713 3.346651 22 O 5.591474 4.690585 3.314574 5.710574 3.407450 23 O 3.100305 3.339833 4.729249 4.707246 1.220711 16 17 18 19 20 16 C 0.000000 17 C 1.408413 0.000000 18 C 2.329510 1.488830 0.000000 19 O 2.358715 2.358835 1.408470 0.000000 20 H 1.092837 2.234079 3.349003 3.343649 0.000000 21 H 2.235602 1.092828 2.247623 3.340142 2.698253 22 O 3.538131 2.503224 1.220632 2.234909 4.535913 23 O 2.502601 3.537854 3.407263 2.235180 2.931235 21 22 23 21 H 0.000000 22 O 2.928295 0.000000 23 O 4.533283 4.439635 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310008 -1.358745 0.282828 2 6 0 2.399391 -0.750183 -0.532588 3 6 0 2.396996 0.774258 -0.507639 4 6 0 1.295203 1.352939 0.311621 5 6 0 0.848234 0.681271 1.445671 6 6 0 0.854341 -0.712561 1.430718 7 1 0 3.368831 1.138795 -0.071139 8 1 0 3.379596 -1.126322 -0.124624 9 1 0 2.334691 -1.115351 -1.592342 10 1 0 1.166418 -2.446248 0.169476 11 1 0 1.138457 2.439880 0.219645 12 1 0 0.350149 1.225561 2.261784 13 1 0 0.364101 -1.277663 2.237705 14 1 0 2.348757 1.176098 -1.554463 15 6 0 -1.465990 1.141104 -0.243508 16 6 0 -0.275947 0.704605 -1.022836 17 6 0 -0.277943 -0.703806 -1.024410 18 6 0 -1.467320 -1.138370 -0.241370 19 8 0 -2.154144 0.001871 0.218969 20 1 0 0.148410 1.348569 -1.797126 21 1 0 0.135111 -1.349645 -1.803224 22 8 0 -1.950670 -2.218047 0.059652 23 8 0 -1.949731 2.221585 0.054302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574510 0.8583510 0.6513175 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6773218288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.007254 -0.000747 0.000921 Ang= -0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514707880253E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9989 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 0.000558664 0.000260821 -0.000440683 2 6 -0.000134207 -0.000966934 -0.000029395 3 6 -0.000503690 0.001109528 -0.000201566 4 6 -0.000447091 -0.001494618 -0.001873163 5 6 0.001224486 -0.001539595 0.001255667 6 6 -0.000277518 0.003068221 0.000285010 7 1 -0.000124772 0.000261253 -0.000010164 8 1 0.000270262 -0.000382467 -0.000076218 9 1 -0.000242427 -0.000114166 0.000159131 10 1 -0.000010034 -0.000246832 0.000091197 11 1 0.000074506 -0.000367944 -0.000195615 12 1 0.000067019 -0.000353712 0.000422099 13 1 0.000026048 0.000429241 0.000095733 14 1 -0.000178069 0.000294164 -0.000126105 15 6 0.000575822 -0.000428029 0.000253777 16 6 -0.001062616 -0.000848251 0.000177022 17 6 -0.000787361 0.001312846 0.000153903 18 6 0.000346261 0.000215353 0.000080704 19 8 0.000658738 -0.000183747 0.000452213 20 1 0.000164683 -0.000084348 -0.000173859 21 1 -0.000087688 -0.000090217 -0.000378784 22 8 -0.000032563 -0.000123286 0.000034585 23 8 -0.000078451 0.000272719 0.000044512 ------------------------------------------------------------------- Cartesian Forces: Max 0.003068221 RMS 0.000673522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003209933 RMS 0.000447434 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 7 8 11 12 13 15 16 17 18 19 20 21 25 26 27 29 30 32 33 34 35 36 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06736 0.00122 0.00439 0.00553 0.01058 Eigenvalues --- 0.01156 0.01424 0.01727 0.01978 0.02164 Eigenvalues --- 0.02324 0.02368 0.02649 0.03007 0.03387 Eigenvalues --- 0.03885 0.04360 0.04585 0.04883 0.05438 Eigenvalues --- 0.05767 0.07183 0.07431 0.08154 0.08312 Eigenvalues --- 0.12166 0.12352 0.14239 0.14484 0.14692 Eigenvalues --- 0.15705 0.15848 0.16532 0.20081 0.21230 Eigenvalues --- 0.21796 0.24857 0.24939 0.25477 0.25714 Eigenvalues --- 0.29744 0.30899 0.30988 0.31206 0.31348 Eigenvalues --- 0.31661 0.33390 0.33453 0.33494 0.33607 Eigenvalues --- 0.33752 0.34140 0.35264 0.37766 0.40935 Eigenvalues --- 0.42970 0.43222 0.47352 0.49544 0.59535 Eigenvalues --- 0.63086 0.95791 1.07170 Eigenvectors required to have negative eigenvalues: R4 R13 D49 D50 D7 1 -0.56090 -0.54796 -0.14320 0.13151 0.12807 D33 D1 D57 R22 D8 1 -0.12745 -0.12700 0.12669 0.12646 0.12490 RFO step: Lambda0=9.071963790D-06 Lambda=-7.85500854D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01126404 RMS(Int)= 0.00008380 Iteration 2 RMS(Cart)= 0.00011695 RMS(Int)= 0.00001784 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81690 0.00040 0.00000 -0.00023 -0.00022 2.81668 R2 2.63401 0.00006 0.00000 -0.00174 -0.00174 2.63227 R3 2.08396 -0.00025 0.00000 -0.00082 -0.00082 2.08314 R4 4.07910 -0.00039 0.00000 0.00786 0.00791 4.08700 R5 2.88116 -0.00088 0.00000 -0.00356 -0.00357 2.87759 R6 2.12854 -0.00039 0.00000 -0.00072 -0.00072 2.12781 R7 2.12173 -0.00010 0.00000 -0.00056 -0.00058 2.12115 R8 2.81563 0.00056 0.00000 0.00103 0.00103 2.81666 R9 2.12784 0.00002 0.00000 0.00007 0.00007 2.12791 R10 2.12091 -0.00003 0.00000 0.00019 0.00018 2.12109 R11 2.63004 0.00245 0.00000 0.00259 0.00258 2.63262 R12 2.08253 0.00039 0.00000 0.00073 0.00073 2.08326 R13 4.08357 -0.00061 0.00000 0.00266 0.00265 4.08622 R14 2.63414 0.00321 0.00000 0.00669 0.00670 2.64083 R15 2.07903 0.00052 0.00000 0.00095 0.00095 2.07998 R16 2.07947 0.00030 0.00000 0.00046 0.00046 2.07994 R17 4.19907 0.00014 0.00000 0.01681 0.01678 4.21585 R18 4.19594 0.00029 0.00000 0.01869 0.01869 4.21463 R19 2.81188 0.00087 0.00000 0.00249 0.00249 2.81437 R20 2.66263 0.00026 0.00000 -0.00005 -0.00005 2.66258 R21 2.30681 -0.00026 0.00000 -0.00033 -0.00033 2.30648 R22 2.66152 0.00075 0.00000 0.00013 0.00014 2.66165 R23 2.06516 0.00024 0.00000 0.00020 0.00022 2.06538 R24 2.81348 0.00073 0.00000 0.00085 0.00085 2.81433 R25 2.06515 0.00016 0.00000 0.00020 0.00020 2.06535 R26 2.66162 0.00051 0.00000 0.00093 0.00093 2.66256 R27 2.30666 -0.00011 0.00000 -0.00018 -0.00018 2.30649 A1 2.09456 0.00013 0.00000 -0.00124 -0.00124 2.09331 A2 2.02810 0.00004 0.00000 0.00097 0.00097 2.02907 A3 2.09353 -0.00021 0.00000 0.00037 0.00037 2.09390 A4 1.98024 0.00073 0.00000 0.00197 0.00193 1.98217 A5 1.87708 -0.00013 0.00000 -0.00139 -0.00136 1.87572 A6 1.91923 -0.00016 0.00000 0.00196 0.00196 1.92119 A7 1.90639 -0.00031 0.00000 -0.00253 -0.00252 1.90387 A8 1.91830 -0.00031 0.00000 0.00019 0.00020 1.91850 A9 1.85814 0.00014 0.00000 -0.00044 -0.00045 1.85769 A10 1.98067 0.00045 0.00000 0.00139 0.00137 1.98204 A11 1.90571 -0.00029 0.00000 -0.00177 -0.00175 1.90396 A12 1.92069 -0.00014 0.00000 -0.00215 -0.00216 1.91853 A13 1.87480 0.00009 0.00000 0.00087 0.00087 1.87567 A14 1.91986 -0.00030 0.00000 0.00125 0.00125 1.92111 A15 1.85746 0.00018 0.00000 0.00039 0.00040 1.85786 A16 2.09219 -0.00043 0.00000 0.00091 0.00089 2.09308 A17 2.02902 0.00017 0.00000 -0.00016 -0.00016 2.02886 A18 2.09246 0.00031 0.00000 0.00138 0.00139 2.09385 A19 2.06284 -0.00044 0.00000 0.00042 0.00040 2.06324 A20 2.10724 0.00013 0.00000 -0.00002 -0.00001 2.10723 A21 2.09976 0.00035 0.00000 0.00031 0.00031 2.10007 A22 2.06443 -0.00036 0.00000 -0.00123 -0.00123 2.06320 A23 2.10773 -0.00015 0.00000 -0.00054 -0.00054 2.10720 A24 2.09865 0.00053 0.00000 0.00155 0.00156 2.10021 A25 1.75271 0.00010 0.00000 -0.00783 -0.00791 1.74480 A26 1.74400 -0.00027 0.00000 0.00126 0.00116 1.74516 A27 1.90216 0.00018 0.00000 0.00059 0.00059 1.90275 A28 2.35232 0.00001 0.00000 -0.00019 -0.00019 2.35213 A29 2.02867 -0.00019 0.00000 -0.00040 -0.00040 2.02826 A30 1.86795 -0.00007 0.00000 -0.00048 -0.00048 1.86747 A31 2.10456 0.00029 0.00000 -0.00100 -0.00099 2.10357 A32 2.20064 -0.00023 0.00000 0.00078 0.00079 2.20143 A33 1.86756 -0.00024 0.00000 -0.00013 -0.00013 1.86743 A34 2.20339 -0.00026 0.00000 -0.00164 -0.00166 2.20173 A35 2.09933 0.00049 0.00000 0.00409 0.00409 2.10342 A36 1.90198 0.00028 0.00000 0.00083 0.00082 1.90280 A37 2.35212 -0.00008 0.00000 -0.00009 -0.00009 2.35203 A38 2.02904 -0.00020 0.00000 -0.00072 -0.00072 2.02832 A39 1.88507 -0.00015 0.00000 -0.00080 -0.00080 1.88427 A40 1.83547 0.00001 0.00000 -0.00969 -0.00975 1.82573 A41 1.81749 -0.00029 0.00000 0.00821 0.00814 1.82563 D1 -0.55142 -0.00021 0.00000 -0.01026 -0.01027 -0.56169 D2 1.55895 -0.00023 0.00000 -0.01317 -0.01317 1.54578 D3 -2.70771 -0.00021 0.00000 -0.01344 -0.01344 -2.72115 D4 2.97521 -0.00007 0.00000 -0.01063 -0.01064 2.96457 D5 -1.19761 -0.00009 0.00000 -0.01354 -0.01354 -1.21115 D6 0.81892 -0.00007 0.00000 -0.01381 -0.01381 0.80511 D7 0.58410 -0.00010 0.00000 0.00266 0.00266 0.58676 D8 -2.72542 0.00003 0.00000 0.00138 0.00138 -2.72404 D9 -2.95698 -0.00019 0.00000 0.00316 0.00316 -2.95382 D10 0.01670 -0.00005 0.00000 0.00188 0.00187 0.01857 D11 -0.01375 -0.00014 0.00000 0.01375 0.01376 0.00001 D12 2.07693 0.00006 0.00000 0.01453 0.01454 2.09147 D13 -2.17351 0.00004 0.00000 0.01274 0.01277 -2.16073 D14 -2.10754 -0.00024 0.00000 0.01600 0.01600 -2.09153 D15 -0.01685 -0.00003 0.00000 0.01678 0.01678 -0.00008 D16 2.01589 -0.00006 0.00000 0.01499 0.01502 2.03091 D17 2.14305 -0.00006 0.00000 0.01789 0.01788 2.16094 D18 -2.04945 0.00015 0.00000 0.01867 0.01866 -2.03079 D19 -0.01670 0.00012 0.00000 0.01688 0.01689 0.00019 D20 0.57385 0.00013 0.00000 0.01597 0.01596 0.58981 D21 -1.61820 -0.00047 0.00000 0.01193 0.01196 -1.60624 D22 2.60232 -0.00002 0.00000 0.01509 0.01510 2.61741 D23 0.57553 -0.00010 0.00000 -0.01362 -0.01361 0.56192 D24 -2.95817 0.00012 0.00000 -0.00757 -0.00756 -2.96573 D25 -1.53266 -0.00007 0.00000 -0.01287 -0.01287 -1.54553 D26 1.21683 0.00014 0.00000 -0.00682 -0.00682 1.21000 D27 2.73574 -0.00018 0.00000 -0.01446 -0.01448 2.72126 D28 -0.79796 0.00003 0.00000 -0.00841 -0.00843 -0.80639 D29 1.59063 0.00018 0.00000 0.01571 0.01567 1.60630 D30 -0.60409 -0.00008 0.00000 0.01457 0.01455 -0.58954 D31 -2.62981 -0.00013 0.00000 0.01269 0.01267 -2.61714 D32 -0.59527 0.00041 0.00000 0.00742 0.00742 -0.58785 D33 2.72061 0.00009 0.00000 0.00280 0.00280 2.72341 D34 2.95270 0.00023 0.00000 0.00150 0.00150 2.95420 D35 -0.01459 -0.00009 0.00000 -0.00312 -0.00313 -0.01772 D36 0.00231 -0.00012 0.00000 -0.00156 -0.00156 0.00074 D37 -2.97227 -0.00019 0.00000 -0.00008 -0.00008 -2.97235 D38 2.97038 0.00017 0.00000 0.00301 0.00301 2.97338 D39 -0.00420 0.00010 0.00000 0.00449 0.00449 0.00029 D40 0.37551 -0.00023 0.00000 -0.02350 -0.02351 0.35200 D41 -0.32747 -0.00032 0.00000 -0.02423 -0.02421 -0.35167 D42 0.00921 0.00001 0.00000 -0.00311 -0.00311 0.00610 D43 2.69187 -0.00010 0.00000 -0.00418 -0.00417 2.68770 D44 -3.12148 -0.00002 0.00000 -0.00363 -0.00363 -3.12511 D45 -0.43882 -0.00012 0.00000 -0.00470 -0.00470 -0.44352 D46 -0.01129 -0.00003 0.00000 0.00160 0.00160 -0.00969 D47 3.12168 -0.00002 0.00000 0.00201 0.00202 3.12369 D48 -0.00348 0.00002 0.00000 0.00326 0.00326 -0.00022 D49 2.63901 0.00016 0.00000 0.00930 0.00929 2.64830 D50 -2.65361 -0.00004 0.00000 0.00505 0.00504 -2.64857 D51 -0.01111 0.00009 0.00000 0.01108 0.01107 -0.00005 D52 2.42216 0.00011 0.00000 0.01497 0.01498 2.43714 D53 -1.27115 0.00007 0.00000 0.01319 0.01321 -1.25794 D54 -0.00333 -0.00005 0.00000 -0.00240 -0.00240 -0.00573 D55 3.12681 -0.00001 0.00000 -0.00065 -0.00065 3.12616 D56 -2.68150 0.00007 0.00000 -0.00614 -0.00614 -2.68764 D57 0.44864 0.00010 0.00000 -0.00439 -0.00439 0.44425 D58 1.24363 -0.00006 0.00000 0.01413 0.01411 1.25774 D59 -2.45661 -0.00013 0.00000 0.01953 0.01952 -2.43709 D60 0.00911 0.00005 0.00000 0.00044 0.00044 0.00955 D61 -3.12341 0.00002 0.00000 -0.00095 -0.00095 -3.12436 Item Value Threshold Converged? Maximum Force 0.003210 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.047962 0.001800 NO RMS Displacement 0.011267 0.001200 NO Predicted change in Energy=-3.508798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300007 1.362282 0.301794 2 6 0 -2.406667 0.770813 -0.502645 3 6 0 -2.414157 -0.751924 -0.500966 4 6 0 -1.313312 -1.352294 0.304842 5 6 0 -0.844557 -0.694605 1.439969 6 6 0 -0.837301 0.702843 1.438156 7 1 0 -3.387628 -1.114919 -0.066729 8 1 0 -3.376534 1.144213 -0.069303 9 1 0 -2.362512 1.151906 -1.557513 10 1 0 -1.145326 2.448392 0.194040 11 1 0 -1.170103 -2.440353 0.200277 12 1 0 -0.344603 -1.251904 2.246788 13 1 0 -0.331395 1.257130 2.243305 14 1 0 -2.373563 -1.135777 -1.554942 15 6 0 1.454279 -1.149445 -0.255947 16 6 0 0.260998 -0.708885 -1.030542 17 6 0 0.268117 0.699581 -1.032111 18 6 0 1.465627 1.129720 -0.258223 19 8 0 2.151071 -0.012839 0.199931 20 1 0 -0.167719 -1.352052 -1.803255 21 1 0 -0.153949 1.345579 -1.806095 22 8 0 1.955580 2.207501 0.038513 23 8 0 1.933932 -2.231413 0.042368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490521 0.000000 3 C 2.521036 1.522757 0.000000 4 C 2.714610 2.520922 1.490513 0.000000 5 C 2.394507 2.891607 2.496830 1.393125 0.000000 6 C 1.392938 2.496846 2.891888 2.394697 1.397468 7 H 3.260443 2.169860 1.126042 2.120660 2.985634 8 H 2.120668 1.125991 2.169755 3.260278 3.474200 9 H 2.151789 1.122465 2.177965 3.292447 3.833887 10 H 1.102349 2.211475 3.512121 3.806009 3.394294 11 H 3.806207 3.512091 2.211380 1.102414 2.165745 12 H 3.395551 3.987841 3.476087 2.172470 1.100678 13 H 2.172265 3.476134 3.988135 3.395716 2.172085 14 H 3.292460 2.177961 1.122434 2.151700 3.391458 15 C 3.769076 4.319161 3.896518 2.831111 2.892690 16 C 2.915749 3.095904 2.727409 2.162332 2.706637 17 C 2.162750 2.727614 3.095735 2.915227 3.048439 18 C 2.831331 3.896565 4.318824 3.768280 3.398377 19 O 3.716352 4.677681 4.677479 3.715790 3.313048 20 H 3.616755 3.348288 2.665069 2.399262 3.377699 21 H 2.399359 2.665347 3.348347 3.616448 3.895667 22 O 3.373804 4.624513 5.305076 4.840322 4.269317 23 O 4.841518 5.305770 4.624929 3.374364 3.469159 6 7 8 9 10 6 C 0.000000 7 H 3.474637 0.000000 8 H 2.985790 2.259160 0.000000 9 H 3.391454 2.900309 1.800852 0.000000 10 H 2.165559 4.218187 2.597792 2.496068 0.000000 11 H 3.394523 2.597207 4.217834 4.173247 4.888812 12 H 2.172020 3.825065 4.505359 4.931832 4.306637 13 H 1.100655 4.505933 3.825413 4.310769 2.506208 14 H 3.833962 1.800983 2.900247 2.287712 4.172982 15 C 3.398867 4.845725 5.350930 4.643079 4.461487 16 C 3.048559 3.795559 4.193995 3.259302 3.666845 17 C 2.706323 4.193905 3.795811 2.720451 2.561174 18 C 2.891955 5.350622 4.845867 4.042685 2.959817 19 O 3.312971 5.653571 5.653820 4.981734 4.113870 20 H 3.895855 3.666001 4.419776 3.338759 4.403212 21 H 3.377166 4.419969 3.666340 2.230932 2.489893 22 O 3.467446 6.292806 5.438166 4.723082 3.114135 23 O 4.270575 5.438516 6.293518 5.697885 5.604053 11 12 13 14 15 11 H 0.000000 12 H 2.506406 0.000000 13 H 4.306829 2.509070 0.000000 14 H 2.496203 4.310837 4.931850 0.000000 15 C 2.960061 3.083854 3.902114 4.042270 0.000000 16 C 2.561434 3.376761 3.864482 2.719953 1.489298 17 C 3.666939 3.864569 3.376186 3.258890 2.329873 18 C 4.461246 3.901813 3.082720 4.642558 2.279195 19 O 4.113760 3.457354 3.456998 4.981253 1.408977 20 H 2.490645 4.055141 4.817600 2.230287 2.250798 21 H 4.403564 4.817585 4.054251 3.338697 3.348806 22 O 5.603446 4.704763 3.315806 5.697200 3.406919 23 O 3.115064 3.318227 4.705928 4.722957 1.220538 16 17 18 19 20 16 C 0.000000 17 C 1.408485 0.000000 18 C 2.329824 1.489280 0.000000 19 O 2.360279 2.360294 1.408964 0.000000 20 H 1.092954 2.234684 3.348752 3.344104 0.000000 21 H 2.234835 1.092934 2.250673 3.344033 2.697668 22 O 3.538332 2.503516 1.220540 2.234766 4.535518 23 O 2.503583 3.538385 3.406887 2.234736 2.931985 21 22 23 21 H 0.000000 22 O 2.931825 0.000000 23 O 4.535519 4.438968 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304201 -1.357178 0.296723 2 6 0 2.401869 -0.760493 -0.516139 3 6 0 2.401261 0.762264 -0.515710 4 6 0 1.303069 1.357431 0.297544 5 6 0 0.846016 0.698194 1.436537 6 6 0 0.846191 -0.699275 1.435874 7 1 0 3.375888 1.130790 -0.088789 8 1 0 3.376809 -1.128370 -0.089509 9 1 0 2.352145 -1.142684 -1.570362 10 1 0 1.154535 -2.444184 0.190940 11 1 0 1.153317 2.444627 0.193159 12 1 0 0.348928 1.253488 2.246502 13 1 0 0.349059 -1.255582 2.245085 14 1 0 2.351028 1.145027 -1.569667 15 6 0 -1.467371 1.139399 -0.243115 16 6 0 -0.277375 0.704556 -1.025949 17 6 0 -0.277002 -0.703928 -1.026360 18 6 0 -1.466596 -1.139796 -0.243520 19 8 0 -2.154797 -0.000523 0.218667 20 1 0 0.142332 1.349358 -1.802238 21 1 0 0.142910 -1.348309 -1.802860 22 8 0 -1.948650 -2.219923 0.057587 23 8 0 -1.950618 2.219045 0.057800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577747 0.8580746 0.6509658 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6210870669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002427 0.000533 0.000304 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515045133753E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9989 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 -0.000010954 0.000014031 0.000001832 2 6 0.000038339 0.000108055 -0.000053461 3 6 0.000052053 -0.000090201 -0.000033035 4 6 -0.000017403 0.000013488 0.000211771 5 6 0.000003184 0.000101504 -0.000097573 6 6 -0.000044075 -0.000209161 0.000022241 7 1 -0.000027426 -0.000017580 0.000021100 8 1 -0.000052696 0.000036225 0.000045158 9 1 -0.000010592 0.000036988 0.000005191 10 1 -0.000002440 0.000013332 -0.000005348 11 1 0.000030951 0.000038320 -0.000011717 12 1 -0.000014483 0.000022991 -0.000037821 13 1 -0.000006590 -0.000026646 -0.000012589 14 1 -0.000031793 -0.000040940 -0.000011111 15 6 -0.000038410 0.000055501 -0.000027969 16 6 0.000066660 0.000065686 -0.000016664 17 6 0.000112585 -0.000066509 -0.000013885 18 6 -0.000072487 -0.000039447 0.000014167 19 8 -0.000037377 -0.000002450 -0.000051996 20 1 0.000026119 -0.000017482 0.000026781 21 1 0.000009032 0.000000483 0.000015242 22 8 0.000029320 0.000065324 -0.000002724 23 8 -0.000001520 -0.000061513 0.000012411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211771 RMS 0.000055338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191128 RMS 0.000033810 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 7 8 12 13 15 16 17 18 19 20 21 25 26 27 29 30 32 33 34 35 36 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 --- -0.06307 0.00057 0.00471 0.00778 0.01004 Eigenvalues --- 0.01042 0.01404 0.01719 0.01967 0.02130 Eigenvalues --- 0.02279 0.02373 0.02639 0.03031 0.03403 Eigenvalues --- 0.03886 0.04311 0.04578 0.04892 0.05439 Eigenvalues --- 0.05729 0.07190 0.07494 0.08147 0.08303 Eigenvalues --- 0.12116 0.12339 0.14239 0.14497 0.14711 Eigenvalues --- 0.15708 0.15850 0.16509 0.20098 0.21234 Eigenvalues --- 0.21808 0.24861 0.24936 0.25486 0.25747 Eigenvalues --- 0.29869 0.30902 0.31001 0.31216 0.31350 Eigenvalues --- 0.31711 0.33399 0.33458 0.33498 0.33612 Eigenvalues --- 0.33759 0.34183 0.35311 0.37878 0.41010 Eigenvalues --- 0.42966 0.43228 0.47515 0.49622 0.59665 Eigenvalues --- 0.63780 0.95791 1.07488 Eigenvectors required to have negative eigenvalues: R4 R13 D49 D57 D56 1 -0.56154 -0.54649 -0.14671 0.13284 0.12986 D33 D50 D7 D8 R22 1 -0.12944 0.12928 0.12733 0.12516 0.12485 RFO step: Lambda0=6.973428189D-08 Lambda=-9.56512859D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179284 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81668 -0.00003 0.00000 0.00013 0.00013 2.81680 R2 2.63227 0.00002 0.00000 0.00031 0.00031 2.63258 R3 2.08314 0.00001 0.00000 0.00010 0.00010 2.08323 R4 4.08700 0.00003 0.00000 -0.00091 -0.00091 4.08610 R5 2.87759 0.00014 0.00000 0.00079 0.00079 2.87839 R6 2.12781 0.00007 0.00000 0.00046 0.00046 2.12828 R7 2.12115 0.00001 0.00000 -0.00001 -0.00001 2.12114 R8 2.81666 0.00002 0.00000 0.00018 0.00018 2.81684 R9 2.12791 0.00004 0.00000 0.00017 0.00017 2.12808 R10 2.12109 0.00002 0.00000 0.00007 0.00007 2.12116 R11 2.63262 -0.00016 0.00000 -0.00026 -0.00026 2.63236 R12 2.08326 -0.00003 0.00000 -0.00012 -0.00012 2.08314 R13 4.08622 0.00004 0.00000 -0.00022 -0.00022 4.08600 R14 2.64083 -0.00019 0.00000 -0.00068 -0.00068 2.64015 R15 2.07998 -0.00005 0.00000 -0.00018 -0.00018 2.07980 R16 2.07994 -0.00003 0.00000 -0.00008 -0.00008 2.07985 R17 4.21585 0.00003 0.00000 0.00526 0.00526 4.22111 R18 4.21463 0.00001 0.00000 0.00135 0.00135 4.21598 R19 2.81437 -0.00007 0.00000 -0.00022 -0.00022 2.81414 R20 2.66258 -0.00001 0.00000 -0.00003 -0.00003 2.66255 R21 2.30648 0.00006 0.00000 0.00009 0.00009 2.30657 R22 2.66165 -0.00003 0.00000 0.00009 0.00009 2.66174 R23 2.06538 0.00000 0.00000 -0.00001 -0.00001 2.06537 R24 2.81433 -0.00005 0.00000 -0.00026 -0.00026 2.81407 R25 2.06535 0.00000 0.00000 -0.00002 -0.00002 2.06533 R26 2.66256 -0.00001 0.00000 0.00001 0.00001 2.66257 R27 2.30649 0.00007 0.00000 0.00010 0.00010 2.30659 A1 2.09331 -0.00002 0.00000 -0.00078 -0.00078 2.09253 A2 2.02907 0.00000 0.00000 0.00008 0.00008 2.02915 A3 2.09390 0.00002 0.00000 0.00010 0.00010 2.09400 A4 1.98217 -0.00005 0.00000 -0.00040 -0.00040 1.98177 A5 1.87572 0.00000 0.00000 -0.00051 -0.00051 1.87521 A6 1.92119 0.00000 0.00000 0.00036 0.00036 1.92155 A7 1.90387 0.00002 0.00000 -0.00002 -0.00002 1.90385 A8 1.91850 0.00003 0.00000 0.00060 0.00060 1.91910 A9 1.85769 0.00000 0.00000 -0.00004 -0.00004 1.85765 A10 1.98204 -0.00003 0.00000 -0.00008 -0.00008 1.98196 A11 1.90396 0.00001 0.00000 -0.00002 -0.00002 1.90394 A12 1.91853 0.00002 0.00000 0.00041 0.00041 1.91894 A13 1.87567 0.00000 0.00000 -0.00002 -0.00002 1.87564 A14 1.92111 0.00001 0.00000 -0.00007 -0.00007 1.92104 A15 1.85786 -0.00001 0.00000 -0.00024 -0.00024 1.85762 A16 2.09308 0.00002 0.00000 0.00030 0.00030 2.09337 A17 2.02886 0.00001 0.00000 0.00013 0.00013 2.02899 A18 2.09385 -0.00002 0.00000 -0.00002 -0.00002 2.09383 A19 2.06324 0.00004 0.00000 0.00011 0.00011 2.06335 A20 2.10723 -0.00002 0.00000 -0.00007 -0.00007 2.10715 A21 2.10007 -0.00002 0.00000 0.00000 0.00000 2.10008 A22 2.06320 0.00004 0.00000 0.00003 0.00003 2.06323 A23 2.10720 -0.00001 0.00000 0.00006 0.00006 2.10726 A24 2.10021 -0.00004 0.00000 -0.00024 -0.00024 2.09997 A25 1.74480 0.00000 0.00000 -0.00239 -0.00239 1.74242 A26 1.74516 -0.00002 0.00000 0.00062 0.00062 1.74578 A27 1.90275 -0.00002 0.00000 -0.00011 -0.00011 1.90264 A28 2.35213 -0.00002 0.00000 -0.00010 -0.00010 2.35203 A29 2.02826 0.00004 0.00000 0.00021 0.00021 2.02848 A30 1.86747 0.00001 0.00000 0.00001 0.00001 1.86748 A31 2.10357 -0.00004 0.00000 -0.00053 -0.00053 2.10304 A32 2.20143 0.00003 0.00000 0.00028 0.00028 2.20171 A33 1.86743 0.00002 0.00000 0.00010 0.00010 1.86754 A34 2.20173 0.00002 0.00000 -0.00001 -0.00001 2.20172 A35 2.10342 -0.00003 0.00000 0.00000 0.00000 2.10342 A36 1.90280 -0.00003 0.00000 -0.00017 -0.00017 1.90263 A37 2.35203 0.00000 0.00000 0.00003 0.00003 2.35205 A38 2.02832 0.00003 0.00000 0.00014 0.00014 2.02846 A39 1.88427 0.00002 0.00000 0.00017 0.00017 1.88444 A40 1.82573 0.00003 0.00000 -0.00155 -0.00156 1.82417 A41 1.82563 0.00002 0.00000 0.00120 0.00119 1.82682 D1 -0.56169 0.00002 0.00000 -0.00343 -0.00343 -0.56511 D2 1.54578 0.00001 0.00000 -0.00406 -0.00406 1.54172 D3 -2.72115 0.00001 0.00000 -0.00420 -0.00420 -2.72535 D4 2.96457 0.00002 0.00000 -0.00179 -0.00179 2.96278 D5 -1.21115 0.00001 0.00000 -0.00242 -0.00242 -1.21357 D6 0.80511 0.00001 0.00000 -0.00256 -0.00257 0.80254 D7 0.58676 0.00003 0.00000 0.00235 0.00235 0.58910 D8 -2.72404 0.00000 0.00000 0.00135 0.00135 -2.72269 D9 -2.95382 0.00002 0.00000 0.00064 0.00064 -2.95318 D10 0.01857 0.00000 0.00000 -0.00036 -0.00036 0.01821 D11 0.00001 0.00001 0.00000 0.00325 0.00325 0.00326 D12 2.09147 -0.00001 0.00000 0.00316 0.00316 2.09463 D13 -2.16073 0.00000 0.00000 0.00309 0.00309 -2.15764 D14 -2.09153 0.00003 0.00000 0.00418 0.00418 -2.08736 D15 -0.00008 0.00001 0.00000 0.00408 0.00408 0.00400 D16 2.03091 0.00002 0.00000 0.00401 0.00401 2.03492 D17 2.16094 0.00000 0.00000 0.00390 0.00390 2.16483 D18 -2.03079 -0.00001 0.00000 0.00380 0.00380 -2.02699 D19 0.00019 -0.00001 0.00000 0.00373 0.00373 0.00393 D20 0.58981 0.00000 0.00000 0.00246 0.00246 0.59226 D21 -1.60624 0.00004 0.00000 0.00229 0.00229 -1.60395 D22 2.61741 0.00000 0.00000 0.00202 0.00202 2.61943 D23 0.56192 0.00000 0.00000 -0.00204 -0.00204 0.55988 D24 -2.96573 0.00001 0.00000 -0.00093 -0.00093 -2.96665 D25 -1.54553 0.00000 0.00000 -0.00196 -0.00196 -1.54749 D26 1.21000 0.00001 0.00000 -0.00084 -0.00084 1.20916 D27 2.72126 0.00001 0.00000 -0.00162 -0.00162 2.71964 D28 -0.80639 0.00002 0.00000 -0.00050 -0.00050 -0.80689 D29 1.60630 -0.00002 0.00000 0.00201 0.00201 1.60831 D30 -0.58954 -0.00001 0.00000 0.00187 0.00187 -0.58767 D31 -2.61714 0.00000 0.00000 0.00207 0.00207 -2.61507 D32 -0.58785 0.00000 0.00000 0.00070 0.00070 -0.58716 D33 2.72341 0.00000 0.00000 0.00042 0.00042 2.72383 D34 2.95420 -0.00002 0.00000 -0.00050 -0.00050 2.95370 D35 -0.01772 -0.00001 0.00000 -0.00078 -0.00078 -0.01850 D36 0.00074 -0.00002 0.00000 -0.00090 -0.00090 -0.00016 D37 -2.97235 0.00000 0.00000 0.00007 0.00007 -2.97228 D38 2.97338 -0.00002 0.00000 -0.00063 -0.00063 2.97275 D39 0.00029 0.00000 0.00000 0.00034 0.00034 0.00063 D40 0.35200 -0.00002 0.00000 -0.00403 -0.00403 0.34798 D41 -0.35167 -0.00001 0.00000 -0.00272 -0.00272 -0.35439 D42 0.00610 -0.00001 0.00000 -0.00085 -0.00085 0.00525 D43 2.68770 0.00001 0.00000 -0.00121 -0.00121 2.68649 D44 -3.12511 -0.00001 0.00000 -0.00114 -0.00114 -3.12625 D45 -0.44352 0.00000 0.00000 -0.00149 -0.00149 -0.44501 D46 -0.00969 0.00001 0.00000 0.00068 0.00068 -0.00900 D47 3.12369 0.00002 0.00000 0.00091 0.00091 3.12460 D48 -0.00022 0.00000 0.00000 0.00066 0.00066 0.00044 D49 2.64830 0.00000 0.00000 0.00086 0.00086 2.64916 D50 -2.64857 0.00001 0.00000 0.00132 0.00132 -2.64725 D51 -0.00005 0.00001 0.00000 0.00152 0.00152 0.00147 D52 2.43714 -0.00001 0.00000 0.00201 0.00201 2.43915 D53 -1.25794 0.00000 0.00000 0.00144 0.00145 -1.25649 D54 -0.00573 0.00001 0.00000 -0.00026 -0.00026 -0.00599 D55 3.12616 -0.00001 0.00000 -0.00083 -0.00083 3.12533 D56 -2.68764 -0.00001 0.00000 -0.00044 -0.00044 -2.68808 D57 0.44425 -0.00002 0.00000 -0.00101 -0.00101 0.44324 D58 1.25774 -0.00001 0.00000 0.00254 0.00254 1.26028 D59 -2.43709 0.00001 0.00000 0.00278 0.00278 -2.43430 D60 0.00955 -0.00001 0.00000 -0.00027 -0.00027 0.00928 D61 -3.12436 0.00000 0.00000 0.00018 0.00018 -3.12418 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.008276 0.001800 NO RMS Displacement 0.001793 0.001200 NO Predicted change in Energy=-4.433153D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298956 1.362090 0.301428 2 6 0 -2.407234 0.771736 -0.501724 3 6 0 -2.414064 -0.751426 -0.502054 4 6 0 -1.313834 -1.352308 0.304387 5 6 0 -0.844906 -0.695000 1.439491 6 6 0 -0.837305 0.702088 1.438093 7 1 0 -3.387949 -1.115421 -0.069357 8 1 0 -3.376195 1.144194 -0.064923 9 1 0 -2.366073 1.154885 -1.555961 10 1 0 -1.143414 2.448138 0.193776 11 1 0 -1.170437 -2.440236 0.199410 12 1 0 -0.345291 -1.252617 2.246172 13 1 0 -0.331097 1.255763 2.243413 14 1 0 -2.372195 -1.134320 -1.556368 15 6 0 1.454580 -1.149076 -0.254301 16 6 0 0.261622 -0.709817 -1.029902 17 6 0 0.268030 0.698698 -1.032691 18 6 0 1.465239 1.130221 -0.259372 19 8 0 2.151049 -0.011648 0.199970 20 1 0 -0.165726 -1.354119 -1.802421 21 1 0 -0.154578 1.343799 -1.807114 22 8 0 1.955016 2.208585 0.035755 23 8 0 1.933990 -2.230656 0.046002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490588 0.000000 3 C 2.521111 1.523177 0.000000 4 C 2.714440 2.521290 1.490609 0.000000 5 C 2.394362 2.891454 2.497007 1.392985 0.000000 6 C 1.393101 2.496481 2.891893 2.394349 1.397109 7 H 3.261815 2.170278 1.126131 2.120791 2.986712 8 H 2.120522 1.126235 2.170289 3.259179 3.471790 9 H 2.152108 1.122459 2.178771 3.294559 3.835201 10 H 1.102399 2.211626 3.512256 3.805873 3.394147 11 H 3.805865 3.512552 2.211502 1.102348 2.165553 12 H 3.395320 3.987549 3.476171 2.172221 1.100584 13 H 2.172409 3.475688 3.988126 3.395236 2.171582 14 H 3.291703 2.178658 1.122469 2.151757 3.391281 15 C 3.767857 4.320225 3.896911 2.831528 2.891842 16 C 2.915586 3.097864 2.727572 2.162217 2.706017 17 C 2.162269 2.728424 3.094844 2.914909 3.048394 18 C 2.830023 3.896575 4.318389 3.768821 3.399167 19 O 3.714833 4.678036 4.677646 3.716677 3.313477 20 H 3.617759 3.351930 2.666312 2.399332 3.377235 21 H 2.399142 2.665663 3.346405 3.615426 3.895344 22 O 3.372754 4.624138 5.304693 4.841229 4.270930 23 O 4.839938 5.306655 4.625372 3.374406 3.467321 6 7 8 9 10 6 C 0.000000 7 H 3.475850 0.000000 8 H 2.983367 2.259650 0.000000 9 H 3.392126 2.899744 1.801015 0.000000 10 H 2.165807 4.219732 2.598559 2.495793 0.000000 11 H 3.394041 2.597061 4.217034 4.175616 4.888452 12 H 2.171621 3.825999 4.502471 4.933138 4.306381 13 H 1.100610 4.507301 3.822759 4.311212 2.506517 14 H 3.833416 1.800920 2.902421 2.289214 4.172160 15 C 3.397608 4.846176 5.350826 4.647574 4.459854 16 C 3.048298 3.795593 4.195504 3.264756 3.666633 17 C 2.706760 4.193474 3.796763 2.724044 2.560651 18 C 2.892472 5.350930 4.845357 4.044837 2.957586 19 O 3.312496 5.654322 5.653014 4.984826 4.111457 20 H 3.896144 3.666498 4.423525 3.346248 4.404298 21 H 3.377763 4.418399 3.667953 2.233713 2.490165 22 O 3.468882 6.293437 5.437359 4.723945 3.111691 23 O 4.268370 5.438759 6.292852 5.702519 5.602086 11 12 13 14 15 11 H 0.000000 12 H 2.506102 0.000000 13 H 4.306141 2.508421 0.000000 14 H 2.496476 4.310643 4.931218 0.000000 15 C 2.960349 3.082632 3.900060 4.042252 0.000000 16 C 2.560537 3.375743 3.863860 2.719257 1.489180 17 C 3.666083 3.864549 3.376705 3.256529 2.329820 18 C 4.461550 3.903035 3.083264 4.640716 2.279327 19 O 4.114646 3.458130 3.455871 4.980447 1.408962 20 H 2.489261 4.053845 4.817428 2.231000 2.250358 21 H 4.401935 4.817352 4.055327 3.334932 3.348887 22 O 5.604175 4.707151 3.317821 5.695141 3.407118 23 O 3.115274 3.315484 4.702590 4.723640 1.220586 16 17 18 19 20 16 C 0.000000 17 C 1.408532 0.000000 18 C 2.329839 1.489143 0.000000 19 O 2.360077 2.360044 1.408970 0.000000 20 H 1.092949 2.234880 3.348581 3.343538 0.000000 21 H 2.234865 1.092925 2.250540 3.343882 2.697946 22 O 3.538401 2.503450 1.220594 2.234912 4.535339 23 O 2.503465 3.538378 3.407121 2.234908 2.931517 21 22 23 21 H 0.000000 22 O 2.931623 0.000000 23 O 4.535735 4.439302 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302741 -1.356757 0.298235 2 6 0 2.402284 -0.762492 -0.513989 3 6 0 2.401379 0.760681 -0.517516 4 6 0 1.303860 1.357681 0.295477 5 6 0 0.846338 0.700397 1.435240 6 6 0 0.845821 -0.696711 1.436784 7 1 0 3.376449 1.130510 -0.092501 8 1 0 3.376197 -1.129121 -0.083313 9 1 0 2.355592 -1.148061 -1.567112 10 1 0 1.151955 -2.443803 0.193936 11 1 0 1.154202 2.444646 0.189272 12 1 0 0.349633 1.257173 2.244295 13 1 0 0.348155 -1.251247 2.246822 14 1 0 2.350090 1.141140 -1.572294 15 6 0 -1.467379 1.139264 -0.243110 16 6 0 -0.277738 0.704419 -1.026257 17 6 0 -0.277015 -0.704113 -1.026088 18 6 0 -1.466503 -1.140063 -0.243393 19 8 0 -2.154826 -0.000716 0.218447 20 1 0 0.140844 1.349250 -1.803122 21 1 0 0.143359 -1.348695 -1.802158 22 8 0 -1.948694 -2.220269 0.057434 23 8 0 -1.950132 2.219033 0.058354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577745 0.8581274 0.6509525 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6225340061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000398 0.000012 0.000075 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515044597083E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9989 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 -0.000060967 0.000008106 -0.000042124 2 6 -0.000008627 -0.000099831 0.000025779 3 6 0.000019232 0.000096952 0.000008799 4 6 -0.000026369 -0.000018925 -0.000160024 5 6 -0.000034871 -0.000031585 0.000082517 6 6 0.000083402 0.000093908 -0.000019364 7 1 0.000025456 0.000034652 0.000002570 8 1 0.000055412 -0.000042044 -0.000034314 9 1 0.000023570 -0.000039102 0.000037668 10 1 -0.000001354 -0.000026351 0.000004585 11 1 -0.000010265 -0.000019935 -0.000002908 12 1 0.000014991 -0.000028316 0.000029654 13 1 -0.000006045 0.000027698 0.000013730 14 1 -0.000013146 0.000023511 0.000016042 15 6 0.000038422 -0.000011790 0.000020248 16 6 -0.000073555 -0.000011528 -0.000018105 17 6 -0.000097906 0.000033070 0.000013869 18 6 0.000048335 0.000019687 0.000008598 19 8 0.000046542 -0.000001864 0.000036602 20 1 -0.000010616 0.000010387 0.000004100 21 1 0.000011345 -0.000009593 -0.000018807 22 8 -0.000017801 -0.000054843 -0.000001180 23 8 -0.000005186 0.000047737 -0.000007935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160024 RMS 0.000042734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156404 RMS 0.000028947 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 7 8 12 13 15 16 17 18 19 20 21 25 26 27 29 30 33 34 35 36 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 --- -0.06004 -0.00016 0.00466 0.00785 0.00917 Eigenvalues --- 0.01082 0.01391 0.01692 0.01954 0.02114 Eigenvalues --- 0.02258 0.02374 0.02669 0.03004 0.03423 Eigenvalues --- 0.03908 0.04320 0.04530 0.04894 0.05437 Eigenvalues --- 0.05719 0.07190 0.07502 0.08167 0.08344 Eigenvalues --- 0.12077 0.12309 0.14199 0.14489 0.14708 Eigenvalues --- 0.15706 0.15848 0.16495 0.20100 0.21235 Eigenvalues --- 0.21813 0.24863 0.24938 0.25500 0.25786 Eigenvalues --- 0.30010 0.30902 0.31026 0.31257 0.31350 Eigenvalues --- 0.31752 0.33403 0.33461 0.33501 0.33617 Eigenvalues --- 0.33775 0.34232 0.35353 0.37958 0.41042 Eigenvalues --- 0.42967 0.43253 0.47609 0.49676 0.59723 Eigenvalues --- 0.64270 0.95793 1.07687 Eigenvectors required to have negative eigenvalues: R4 R13 D49 D1 D50 1 -0.56178 -0.54413 -0.14455 -0.13346 0.13306 D7 D57 D56 D33 D8 1 0.13294 0.13079 0.12946 -0.12782 0.12727 RFO step: Lambda0=3.262922676D-08 Lambda=-1.62580713D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06981802 RMS(Int)= 0.00392728 Iteration 2 RMS(Cart)= 0.00472831 RMS(Int)= 0.00111741 Iteration 3 RMS(Cart)= 0.00001816 RMS(Int)= 0.00111734 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00111734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81680 -0.00004 0.00000 0.00695 0.00690 2.82370 R2 2.63258 0.00001 0.00000 -0.00033 -0.00005 2.63253 R3 2.08323 -0.00003 0.00000 0.00228 0.00228 2.08551 R4 4.08610 -0.00004 0.00000 0.00364 0.00522 4.09131 R5 2.87839 -0.00016 0.00000 0.01274 0.01341 2.89180 R6 2.12828 -0.00007 0.00000 0.00458 0.00458 2.13285 R7 2.12114 -0.00004 0.00000 0.00592 0.00565 2.12679 R8 2.81684 -0.00005 0.00000 0.00616 0.00603 2.82288 R9 2.12808 -0.00003 0.00000 0.00353 0.00353 2.13161 R10 2.12116 -0.00003 0.00000 0.00108 0.00096 2.12212 R11 2.63236 0.00011 0.00000 -0.00064 -0.00052 2.63184 R12 2.08314 0.00002 0.00000 -0.00082 -0.00082 2.08232 R13 4.08600 -0.00003 0.00000 -0.01176 -0.01120 4.07480 R14 2.64015 0.00011 0.00000 -0.00645 -0.00602 2.63413 R15 2.07980 0.00004 0.00000 -0.00263 -0.00263 2.07717 R16 2.07985 0.00002 0.00000 -0.00095 -0.00095 2.07890 R17 4.22111 -0.00001 0.00000 -0.16682 -0.16767 4.05344 R18 4.21598 0.00000 0.00000 0.11337 0.11281 4.32879 R19 2.81414 0.00006 0.00000 -0.00360 -0.00373 2.81042 R20 2.66255 0.00000 0.00000 0.00099 0.00140 2.66395 R21 2.30657 -0.00005 0.00000 0.00134 0.00134 2.30791 R22 2.66174 -0.00002 0.00000 0.00195 0.00040 2.66214 R23 2.06537 0.00000 0.00000 0.00055 0.00017 2.06554 R24 2.81407 0.00005 0.00000 -0.00235 -0.00251 2.81156 R25 2.06533 -0.00001 0.00000 0.00127 0.00031 2.06564 R26 2.66257 0.00000 0.00000 0.00041 0.00079 2.66336 R27 2.30659 -0.00006 0.00000 0.00148 0.00148 2.30806 A1 2.09253 0.00001 0.00000 0.01304 0.01172 2.10425 A2 2.02915 0.00000 0.00000 -0.00528 -0.00443 2.02472 A3 2.09400 -0.00001 0.00000 -0.00452 -0.00411 2.08989 A4 1.98177 0.00005 0.00000 -0.00256 -0.00571 1.97606 A5 1.87521 0.00000 0.00000 0.00807 0.00986 1.88507 A6 1.92155 -0.00001 0.00000 -0.00612 -0.00720 1.91436 A7 1.90385 -0.00002 0.00000 0.00520 0.00515 1.90900 A8 1.91910 -0.00002 0.00000 -0.00283 0.00060 1.91970 A9 1.85765 0.00001 0.00000 -0.00128 -0.00221 1.85544 A10 1.98196 0.00003 0.00000 -0.00446 -0.00719 1.97477 A11 1.90394 -0.00002 0.00000 0.00463 0.00452 1.90847 A12 1.91894 -0.00001 0.00000 0.00476 0.00754 1.92648 A13 1.87564 0.00000 0.00000 -0.00387 -0.00261 1.87304 A14 1.92104 -0.00001 0.00000 -0.00158 -0.00220 1.91884 A15 1.85762 0.00001 0.00000 0.00073 0.00018 1.85779 A16 2.09337 -0.00002 0.00000 -0.01086 -0.01244 2.08094 A17 2.02899 0.00000 0.00000 0.00500 0.00585 2.03485 A18 2.09383 0.00002 0.00000 -0.00050 0.00005 2.09387 A19 2.06335 -0.00003 0.00000 -0.00073 -0.00140 2.06195 A20 2.10715 0.00001 0.00000 0.00343 0.00365 2.11080 A21 2.10008 0.00002 0.00000 0.00060 0.00090 2.10097 A22 2.06323 -0.00003 0.00000 0.00336 0.00292 2.06614 A23 2.10726 0.00000 0.00000 -0.00289 -0.00287 2.10439 A24 2.09997 0.00004 0.00000 -0.00460 -0.00441 2.09557 A25 1.74242 0.00002 0.00000 0.06654 0.06344 1.80586 A26 1.74578 -0.00001 0.00000 -0.05460 -0.05785 1.68793 A27 1.90264 0.00003 0.00000 -0.00366 -0.00411 1.89854 A28 2.35203 0.00000 0.00000 0.00039 0.00061 2.35264 A29 2.02848 -0.00003 0.00000 0.00324 0.00346 2.03193 A30 1.86748 -0.00002 0.00000 0.00241 0.00273 1.87021 A31 2.10304 0.00003 0.00000 0.00154 0.00346 2.10650 A32 2.20171 -0.00001 0.00000 -0.00679 -0.00899 2.19271 A33 1.86754 -0.00001 0.00000 0.00009 0.00060 1.86813 A34 2.20172 -0.00002 0.00000 0.01054 0.00790 2.20962 A35 2.10342 0.00003 0.00000 -0.00778 -0.00571 2.09771 A36 1.90263 0.00003 0.00000 -0.00259 -0.00310 1.89953 A37 2.35205 0.00000 0.00000 -0.00058 -0.00034 2.35172 A38 2.02846 -0.00003 0.00000 0.00310 0.00333 2.03179 A39 1.88444 -0.00004 0.00000 0.00371 0.00375 1.88819 A40 1.82417 -0.00001 0.00000 0.03719 0.03377 1.85794 A41 1.82682 -0.00004 0.00000 -0.02741 -0.03153 1.79530 D1 -0.56511 -0.00001 0.00000 0.10344 0.10398 -0.46113 D2 1.54172 -0.00001 0.00000 0.11396 0.11373 1.65545 D3 -2.72535 0.00000 0.00000 0.11373 0.11278 -2.61257 D4 2.96278 -0.00001 0.00000 0.09576 0.09621 3.05899 D5 -1.21357 -0.00001 0.00000 0.10629 0.10596 -1.10761 D6 0.80254 0.00000 0.00000 0.10605 0.10501 0.90755 D7 0.58910 -0.00004 0.00000 0.00620 0.00521 0.59432 D8 -2.72269 0.00000 0.00000 -0.02155 -0.02199 -2.74468 D9 -2.95318 -0.00003 0.00000 0.01421 0.01338 -2.93980 D10 0.01821 0.00001 0.00000 -0.01355 -0.01382 0.00439 D11 0.00326 0.00000 0.00000 -0.14796 -0.14748 -0.14421 D12 2.09463 0.00000 0.00000 -0.15253 -0.15229 1.94234 D13 -2.15764 -0.00001 0.00000 -0.14629 -0.14510 -2.30275 D14 -2.08736 -0.00001 0.00000 -0.16018 -0.15989 -2.24725 D15 0.00400 -0.00001 0.00000 -0.16474 -0.16471 -0.16070 D16 2.03492 -0.00002 0.00000 -0.15850 -0.15752 1.87740 D17 2.16483 0.00000 0.00000 -0.16003 -0.16055 2.00428 D18 -2.02699 0.00000 0.00000 -0.16460 -0.16536 -2.19235 D19 0.00393 0.00000 0.00000 -0.15836 -0.15818 -0.15425 D20 0.59226 0.00000 0.00000 -0.10577 -0.10801 0.48426 D21 -1.60395 -0.00004 0.00000 -0.09611 -0.09608 -1.70003 D22 2.61943 0.00000 0.00000 -0.10006 -0.10125 2.51818 D23 0.55988 0.00000 0.00000 0.10741 0.10678 0.66666 D24 -2.96665 0.00000 0.00000 0.09000 0.08947 -2.87718 D25 -1.54749 0.00001 0.00000 0.10708 0.10737 -1.44012 D26 1.20916 0.00001 0.00000 0.08966 0.09006 1.29923 D27 2.71964 0.00000 0.00000 0.10919 0.10974 2.82939 D28 -0.80689 0.00000 0.00000 0.09178 0.09244 -0.71445 D29 1.60831 0.00001 0.00000 -0.10215 -0.10200 1.50631 D30 -0.58767 -0.00001 0.00000 -0.09871 -0.09658 -0.68425 D31 -2.61507 -0.00001 0.00000 -0.09374 -0.09249 -2.70756 D32 -0.58716 0.00000 0.00000 -0.00107 -0.00019 -0.58734 D33 2.72383 0.00000 0.00000 -0.02308 -0.02276 2.70107 D34 2.95370 0.00001 0.00000 0.01590 0.01657 2.97027 D35 -0.01850 0.00001 0.00000 -0.00610 -0.00600 -0.02450 D36 -0.00016 0.00003 0.00000 -0.05444 -0.05449 -0.05464 D37 -2.97228 -0.00001 0.00000 -0.02697 -0.02758 -2.99986 D38 2.97275 0.00002 0.00000 -0.03224 -0.03177 2.94098 D39 0.00063 -0.00001 0.00000 -0.00478 -0.00486 -0.00424 D40 0.34798 0.00000 0.00000 0.15827 0.15939 0.50737 D41 -0.35439 -0.00002 0.00000 0.15390 0.15304 -0.20136 D42 0.00525 0.00000 0.00000 0.01278 0.01285 0.01809 D43 2.68649 0.00000 0.00000 0.00538 0.00481 2.69130 D44 -3.12625 0.00001 0.00000 0.01653 0.01673 -3.10951 D45 -0.44501 0.00000 0.00000 0.00913 0.00870 -0.43631 D46 -0.00900 -0.00001 0.00000 -0.00717 -0.00733 -0.01634 D47 3.12460 -0.00001 0.00000 -0.01014 -0.01043 3.11417 D48 0.00044 0.00000 0.00000 -0.01284 -0.01282 -0.01238 D49 2.64916 0.00000 0.00000 -0.00982 -0.00912 2.64004 D50 -2.64725 -0.00001 0.00000 -0.00796 -0.00876 -2.65601 D51 0.00147 0.00000 0.00000 -0.00494 -0.00507 -0.00359 D52 2.43915 0.00001 0.00000 -0.09907 -0.09847 2.34069 D53 -1.25649 0.00000 0.00000 -0.10478 -0.10388 -1.36038 D54 -0.00599 0.00000 0.00000 0.00892 0.00875 0.00276 D55 3.12533 0.00000 0.00000 -0.00049 -0.00084 3.12449 D56 -2.68808 0.00001 0.00000 0.00006 0.00088 -2.68720 D57 0.44324 0.00001 0.00000 -0.00935 -0.00872 0.43452 D58 1.26028 0.00000 0.00000 -0.11279 -0.11352 1.14676 D59 -2.43430 -0.00001 0.00000 -0.10648 -0.10712 -2.54143 D60 0.00928 0.00000 0.00000 -0.00085 -0.00064 0.00863 D61 -3.12418 0.00000 0.00000 0.00662 0.00698 -3.11720 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.311546 0.001800 NO RMS Displacement 0.069940 0.001200 NO Predicted change in Energy=-2.837075D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325147 1.362872 0.302984 2 6 0 -2.386472 0.749563 -0.551530 3 6 0 -2.430302 -0.777118 -0.456357 4 6 0 -1.285211 -1.350616 0.312611 5 6 0 -0.821391 -0.681108 1.442335 6 6 0 -0.874310 0.711793 1.449066 7 1 0 -3.378094 -1.091787 0.068097 8 1 0 -3.381749 1.173559 -0.229787 9 1 0 -2.240094 1.064277 -1.622119 10 1 0 -1.198748 2.455114 0.208270 11 1 0 -1.111318 -2.433314 0.204256 12 1 0 -0.300472 -1.221450 2.245387 13 1 0 -0.396851 1.277573 2.262797 14 1 0 -2.468716 -1.231951 -1.482381 15 6 0 1.434701 -1.164131 -0.304888 16 6 0 0.243970 -0.672550 -1.048054 17 6 0 0.280382 0.735117 -1.006806 18 6 0 1.485503 1.117185 -0.222398 19 8 0 2.151077 -0.055036 0.189047 20 1 0 -0.206677 -1.274942 -1.841007 21 1 0 -0.128904 1.419851 -1.754112 22 8 0 1.998135 2.176366 0.104866 23 8 0 1.900958 -2.265717 -0.058567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494239 0.000000 3 C 2.525376 1.530272 0.000000 4 C 2.713799 2.523939 1.493802 0.000000 5 C 2.393689 2.910634 2.490550 1.392711 0.000000 6 C 1.393077 2.508076 2.875518 2.390377 1.393923 7 H 3.208600 2.181242 1.127998 2.122955 2.931538 8 H 2.132907 1.128657 2.182138 3.325827 3.576480 9 H 2.152280 1.125449 2.187674 3.238316 3.801311 10 H 1.103603 2.212892 3.522184 3.808142 3.391343 11 H 3.803485 3.511116 2.217908 1.101914 2.164976 12 H 3.391402 4.007372 3.468865 2.173020 1.099190 13 H 2.170225 3.486806 3.968687 3.391134 2.165600 14 H 3.350878 2.190809 1.122975 2.153314 3.401627 15 C 3.791044 4.280703 3.887283 2.795354 2.894141 16 C 2.903511 3.031199 2.740944 2.156289 2.708709 17 C 2.165029 2.705475 3.152405 2.922709 3.036098 18 C 2.869868 3.903289 4.356220 3.748752 3.365554 19 O 3.756006 4.667460 4.682626 3.674490 3.286071 20 H 3.578510 3.242357 2.666382 2.409780 3.392764 21 H 2.380312 2.644258 3.436171 3.644706 3.887266 22 O 3.427131 4.657403 5.352485 4.823187 4.231278 23 O 4.868791 5.264691 4.597169 3.335694 3.489251 6 7 8 9 10 6 C 0.000000 7 H 3.380668 0.000000 8 H 3.052708 2.284850 0.000000 9 H 3.379614 2.966561 1.803860 0.000000 10 H 2.164256 4.165298 2.569002 2.523718 0.000000 11 H 3.390786 2.637520 4.284015 4.104014 4.889212 12 H 2.168144 3.772156 4.621344 4.893290 4.298124 13 H 1.100105 4.395268 3.890168 4.305301 2.500145 14 H 3.861820 1.802941 2.861660 2.311808 4.250361 15 C 3.453546 4.827769 5.354309 4.494999 4.505254 16 C 3.066360 3.813254 4.150123 3.084914 3.666342 17 C 2.713884 4.228172 3.769243 2.615292 2.573446 18 C 2.920077 5.349628 4.867584 3.980213 3.029972 19 O 3.365805 5.626830 5.683048 4.880120 4.185994 20 H 3.900953 3.706227 4.321142 3.107192 4.370018 21 H 3.364123 4.492884 3.600725 2.144989 2.463184 22 O 3.493249 6.291742 5.482770 4.709757 3.210678 23 O 4.340580 5.409486 6.305943 5.539121 5.653814 11 12 13 14 15 11 H 0.000000 12 H 2.508446 0.000000 13 H 4.303340 2.500941 0.000000 14 H 2.475994 4.312498 4.961521 0.000000 15 C 2.890029 3.085128 3.988673 4.077714 0.000000 16 C 2.550564 3.382967 3.895557 2.803611 1.487208 17 C 3.666396 3.839571 3.382781 3.413659 2.330726 18 C 4.419453 3.840428 3.121726 4.768841 2.283372 19 O 4.037284 3.405753 3.545169 5.051860 1.409702 20 H 2.518592 4.087821 4.836601 2.290695 2.250791 21 H 4.432519 4.796029 4.028349 3.546915 3.349936 22 O 5.561271 4.627157 3.346708 5.838556 3.412371 23 O 3.028360 3.353355 4.819083 4.710622 1.221295 16 17 18 19 20 16 C 0.000000 17 C 1.408741 0.000000 18 C 2.329434 1.487814 0.000000 19 O 2.355589 2.356673 1.409389 0.000000 20 H 1.093039 2.230124 3.347483 3.341900 0.000000 21 H 2.239574 1.093088 2.245900 3.339083 2.697315 22 O 3.538734 2.502737 1.221375 2.238221 4.534219 23 O 2.502573 3.539834 3.412253 2.238522 2.932720 21 22 23 21 H 0.000000 22 O 2.924451 0.000000 23 O 4.536366 4.446150 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331706 -1.372255 0.251060 2 6 0 2.378869 -0.726741 -0.597182 3 6 0 2.414965 0.796593 -0.456169 4 6 0 1.276078 1.339393 0.343673 5 6 0 0.830071 0.633063 1.458044 6 6 0 0.891185 -0.759047 1.421778 7 1 0 3.367275 1.101077 0.066110 8 1 0 3.380474 -1.154125 -0.300540 9 1 0 2.221195 -1.009737 -1.674997 10 1 0 1.210521 -2.461884 0.124715 11 1 0 1.094560 2.423781 0.270400 12 1 0 0.315910 1.145558 2.283396 13 1 0 0.427058 -1.352198 2.223644 14 1 0 2.438129 1.282568 -1.468278 15 6 0 -1.450077 1.154869 -0.246273 16 6 0 -0.265715 0.693447 -1.018388 17 6 0 -0.293412 -0.715022 -1.019524 18 6 0 -1.486566 -1.128170 -0.232579 19 8 0 -2.153860 0.026883 0.222338 20 1 0 0.171646 1.322396 -1.798050 21 1 0 0.110653 -1.374223 -1.792199 22 8 0 -1.988960 -2.199948 0.068504 23 8 0 -1.919687 2.245565 0.039050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2544960 0.8564465 0.6499398 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3975796941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.009234 -0.001500 0.002302 Ang= -1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509541697074E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9989 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 -0.002706170 -0.000099185 -0.001534791 2 6 -0.000114892 -0.003279063 0.001136686 3 6 0.001616498 0.003142317 0.000301533 4 6 -0.001869233 0.000216378 -0.002519506 5 6 -0.002365797 -0.001980277 0.001396429 6 6 0.002806141 0.002888478 -0.001498040 7 1 0.001205395 0.001025275 -0.000671790 8 1 0.002187722 -0.001615887 -0.000105321 9 1 -0.001151380 -0.000934270 0.001671775 10 1 -0.000072763 -0.000843350 -0.000172720 11 1 -0.000174016 -0.000206635 -0.000320364 12 1 0.000720100 -0.000644822 0.000512377 13 1 -0.000258103 0.000680786 0.000632655 14 1 0.000127873 0.001550790 0.000471323 15 6 0.001400934 0.000206006 0.000353367 16 6 -0.001430156 -0.000420552 -0.001192507 17 6 -0.001753074 0.001153718 0.000793338 18 6 0.001266461 0.000455135 0.000241183 19 8 0.001381100 -0.000157500 0.001016085 20 1 -0.000400240 -0.000355917 0.000328895 21 1 0.000789499 -0.000426823 -0.000870093 22 8 -0.000696362 -0.002292952 -0.000070759 23 8 -0.000509536 0.001938349 0.000100245 ------------------------------------------------------------------- Cartesian Forces: Max 0.003279063 RMS 0.001332793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005672058 RMS 0.000969097 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 21 30 32 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 --- -0.06076 0.00075 0.00311 0.00802 0.00925 Eigenvalues --- 0.01133 0.01400 0.01700 0.01960 0.02151 Eigenvalues --- 0.02237 0.02473 0.02707 0.03011 0.03421 Eigenvalues --- 0.03933 0.04355 0.04604 0.04886 0.05429 Eigenvalues --- 0.05688 0.07183 0.07529 0.08178 0.08255 Eigenvalues --- 0.12043 0.12304 0.14016 0.14470 0.14675 Eigenvalues --- 0.15670 0.15867 0.16443 0.20067 0.21232 Eigenvalues --- 0.21783 0.24858 0.24923 0.25405 0.25790 Eigenvalues --- 0.30063 0.30905 0.31030 0.31300 0.31373 Eigenvalues --- 0.31685 0.33372 0.33449 0.33501 0.33627 Eigenvalues --- 0.33796 0.34297 0.35352 0.37892 0.40752 Eigenvalues --- 0.42976 0.43278 0.47643 0.49659 0.59759 Eigenvalues --- 0.64319 0.95793 1.07748 Eigenvectors required to have negative eigenvalues: R4 R13 D49 D7 D50 1 0.56303 0.54128 0.14845 -0.13414 -0.13266 D1 D8 D32 D57 D56 1 0.13246 -0.12999 0.12709 -0.12635 -0.12527 RFO step: Lambda0=1.532170157D-06 Lambda=-9.02100546D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03971092 RMS(Int)= 0.00114701 Iteration 2 RMS(Cart)= 0.00148312 RMS(Int)= 0.00030743 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00030743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82370 -0.00261 0.00000 -0.00848 -0.00843 2.81527 R2 2.63253 -0.00013 0.00000 -0.00092 -0.00085 2.63168 R3 2.08551 -0.00083 0.00000 -0.00264 -0.00264 2.08287 R4 4.09131 -0.00080 0.00000 0.00472 0.00534 4.09665 R5 2.89180 -0.00567 0.00000 -0.01889 -0.01880 2.87299 R6 2.13285 -0.00257 0.00000 -0.00676 -0.00676 2.12610 R7 2.12679 -0.00149 0.00000 -0.00614 -0.00625 2.12054 R8 2.82288 -0.00269 0.00000 -0.00878 -0.00883 2.81405 R9 2.13161 -0.00161 0.00000 -0.00419 -0.00419 2.12742 R10 2.12212 -0.00110 0.00000 -0.00288 -0.00300 2.11911 R11 2.63184 0.00129 0.00000 0.00147 0.00145 2.63330 R12 2.08232 0.00021 0.00000 0.00060 0.00060 2.08291 R13 4.07480 -0.00037 0.00000 0.00167 0.00164 4.07644 R14 2.63413 0.00305 0.00000 0.00827 0.00832 2.64246 R15 2.07717 0.00103 0.00000 0.00310 0.00310 2.08027 R16 2.07890 0.00071 0.00000 0.00182 0.00182 2.08072 R17 4.05344 0.00102 0.00000 0.08813 0.08766 4.14110 R18 4.32879 -0.00007 0.00000 -0.00167 -0.00162 4.32716 R19 2.81042 0.00145 0.00000 0.00528 0.00526 2.81567 R20 2.66395 -0.00059 0.00000 -0.00180 -0.00169 2.66226 R21 2.30791 -0.00192 0.00000 -0.00184 -0.00184 2.30608 R22 2.66214 -0.00057 0.00000 -0.00081 -0.00106 2.66107 R23 2.06554 0.00002 0.00000 -0.00034 -0.00025 2.06529 R24 2.81156 0.00127 0.00000 0.00349 0.00344 2.81500 R25 2.06564 -0.00009 0.00000 -0.00015 -0.00041 2.06523 R26 2.66336 -0.00052 0.00000 -0.00109 -0.00100 2.66236 R27 2.30806 -0.00230 0.00000 -0.00217 -0.00217 2.30589 A1 2.10425 -0.00006 0.00000 -0.00300 -0.00325 2.10100 A2 2.02472 0.00008 0.00000 0.00222 0.00237 2.02709 A3 2.08989 0.00004 0.00000 0.00355 0.00364 2.09353 A4 1.97606 0.00146 0.00000 0.00761 0.00675 1.98282 A5 1.88507 -0.00022 0.00000 -0.00387 -0.00336 1.88171 A6 1.91436 -0.00040 0.00000 0.00257 0.00235 1.91670 A7 1.90900 -0.00070 0.00000 -0.00592 -0.00582 1.90318 A8 1.91970 -0.00070 0.00000 -0.00316 -0.00242 1.91728 A9 1.85544 0.00051 0.00000 0.00242 0.00216 1.85760 A10 1.97477 0.00124 0.00000 0.00785 0.00732 1.98209 A11 1.90847 -0.00075 0.00000 -0.00789 -0.00779 1.90067 A12 1.92648 -0.00048 0.00000 -0.00640 -0.00608 1.92040 A13 1.87304 -0.00016 0.00000 -0.00298 -0.00282 1.87022 A14 1.91884 -0.00031 0.00000 0.00968 0.00958 1.92841 A15 1.85779 0.00041 0.00000 -0.00084 -0.00084 1.85695 A16 2.08094 -0.00042 0.00000 0.00323 0.00276 2.08370 A17 2.03485 -0.00007 0.00000 -0.00380 -0.00357 2.03128 A18 2.09387 0.00050 0.00000 0.00208 0.00229 2.09617 A19 2.06195 -0.00098 0.00000 -0.00093 -0.00134 2.06061 A20 2.11080 0.00022 0.00000 -0.00268 -0.00264 2.10816 A21 2.10097 0.00071 0.00000 -0.00008 -0.00005 2.10092 A22 2.06614 -0.00091 0.00000 -0.00105 -0.00141 2.06473 A23 2.10439 0.00019 0.00000 0.00221 0.00214 2.10653 A24 2.09557 0.00094 0.00000 0.00449 0.00447 2.10003 A25 1.80586 0.00039 0.00000 -0.02399 -0.02506 1.78080 A26 1.68793 -0.00013 0.00000 0.01541 0.01414 1.70207 A27 1.89854 0.00137 0.00000 0.00560 0.00550 1.90404 A28 2.35264 -0.00010 0.00000 -0.00074 -0.00072 2.35192 A29 2.03193 -0.00126 0.00000 -0.00473 -0.00471 2.02722 A30 1.87021 -0.00081 0.00000 -0.00372 -0.00371 1.86650 A31 2.10650 0.00114 0.00000 -0.00073 -0.00033 2.10618 A32 2.19271 -0.00029 0.00000 0.00571 0.00535 2.19807 A33 1.86813 -0.00040 0.00000 -0.00078 -0.00062 1.86751 A34 2.20962 -0.00080 0.00000 -0.00628 -0.00691 2.20271 A35 2.09771 0.00118 0.00000 0.00359 0.00403 2.10174 A36 1.89953 0.00118 0.00000 0.00432 0.00416 1.90369 A37 2.35172 0.00011 0.00000 0.00056 0.00061 2.35233 A38 2.03179 -0.00129 0.00000 -0.00469 -0.00465 2.02715 A39 1.88819 -0.00135 0.00000 -0.00522 -0.00519 1.88300 A40 1.85794 -0.00030 0.00000 -0.02284 -0.02371 1.83423 A41 1.79530 -0.00079 0.00000 0.01401 0.01253 1.80783 D1 -0.46113 -0.00022 0.00000 -0.04249 -0.04239 -0.50352 D2 1.65545 -0.00033 0.00000 -0.04780 -0.04779 1.60766 D3 -2.61257 -0.00006 0.00000 -0.04570 -0.04583 -2.65841 D4 3.05899 -0.00041 0.00000 -0.05113 -0.05108 3.00792 D5 -1.10761 -0.00052 0.00000 -0.05644 -0.05647 -1.16409 D6 0.90755 -0.00024 0.00000 -0.05434 -0.05452 0.85303 D7 0.59432 -0.00129 0.00000 -0.02412 -0.02431 0.57000 D8 -2.74468 0.00003 0.00000 0.00868 0.00855 -2.73613 D9 -2.93980 -0.00109 0.00000 -0.01552 -0.01564 -2.95544 D10 0.00439 0.00024 0.00000 0.01728 0.01721 0.02160 D11 -0.14421 0.00021 0.00000 0.06997 0.07024 -0.07397 D12 1.94234 0.00029 0.00000 0.06583 0.06598 2.00832 D13 -2.30275 0.00007 0.00000 0.05641 0.05694 -2.24581 D14 -2.24725 0.00002 0.00000 0.07405 0.07419 -2.17306 D15 -0.16070 0.00011 0.00000 0.06991 0.06993 -0.09077 D16 1.87740 -0.00012 0.00000 0.06049 0.06089 1.93829 D17 2.00428 0.00021 0.00000 0.07638 0.07632 2.08060 D18 -2.19235 0.00029 0.00000 0.07224 0.07206 -2.12029 D19 -0.15425 0.00007 0.00000 0.06282 0.06302 -0.09124 D20 0.48426 0.00019 0.00000 0.06225 0.06181 0.54607 D21 -1.70003 -0.00091 0.00000 0.05300 0.05327 -1.64676 D22 2.51818 0.00000 0.00000 0.06032 0.06022 2.57840 D23 0.66666 -0.00011 0.00000 -0.04709 -0.04717 0.61949 D24 -2.87718 0.00003 0.00000 -0.04271 -0.04279 -2.91997 D25 -1.44012 0.00017 0.00000 -0.04004 -0.03998 -1.48010 D26 1.29923 0.00031 0.00000 -0.03566 -0.03561 1.26362 D27 2.82939 -0.00007 0.00000 -0.04241 -0.04239 2.78700 D28 -0.71445 0.00007 0.00000 -0.03804 -0.03801 -0.75247 D29 1.50631 0.00093 0.00000 0.06323 0.06296 1.56928 D30 -0.68425 -0.00010 0.00000 0.05079 0.05103 -0.63322 D31 -2.70756 0.00001 0.00000 0.04987 0.04997 -2.65759 D32 -0.58734 0.00003 0.00000 -0.01557 -0.01544 -0.60279 D33 2.70107 0.00039 0.00000 0.01288 0.01288 2.71395 D34 2.97027 0.00003 0.00000 -0.01874 -0.01863 2.95164 D35 -0.02450 0.00039 0.00000 0.00971 0.00969 -0.01481 D36 -0.05464 0.00110 0.00000 0.05113 0.05108 -0.00356 D37 -2.99986 -0.00013 0.00000 0.01877 0.01862 -2.98125 D38 2.94098 0.00070 0.00000 0.02262 0.02266 2.96364 D39 -0.00424 -0.00053 0.00000 -0.00974 -0.00981 -0.01404 D40 0.50737 -0.00039 0.00000 -0.09368 -0.09345 0.41392 D41 -0.20136 -0.00090 0.00000 -0.08641 -0.08639 -0.28775 D42 0.01809 0.00003 0.00000 -0.01070 -0.01071 0.00739 D43 2.69130 -0.00004 0.00000 -0.00670 -0.00673 2.68457 D44 -3.10951 -0.00018 0.00000 -0.02277 -0.02277 -3.13229 D45 -0.43631 -0.00025 0.00000 -0.01877 -0.01879 -0.45510 D46 -0.01634 -0.00011 0.00000 0.00785 0.00783 -0.00850 D47 3.11417 0.00006 0.00000 0.01743 0.01740 3.13157 D48 -0.01238 0.00009 0.00000 0.00910 0.00908 -0.00330 D49 2.64004 0.00043 0.00000 0.00317 0.00335 2.64339 D50 -2.65601 -0.00033 0.00000 0.00727 0.00699 -2.64902 D51 -0.00359 0.00002 0.00000 0.00134 0.00126 -0.00233 D52 2.34069 0.00057 0.00000 0.05499 0.05516 2.39585 D53 -1.36038 0.00047 0.00000 0.05666 0.05698 -1.30340 D54 0.00276 -0.00015 0.00000 -0.00453 -0.00457 -0.00181 D55 3.12449 0.00009 0.00000 0.00795 0.00787 3.13236 D56 -2.68720 0.00017 0.00000 0.00414 0.00433 -2.68287 D57 0.43452 0.00040 0.00000 0.01662 0.01677 0.45129 D58 1.14676 0.00005 0.00000 0.07226 0.07186 1.21861 D59 -2.54143 -0.00006 0.00000 0.06406 0.06373 -2.47770 D60 0.00863 0.00016 0.00000 -0.00223 -0.00219 0.00644 D61 -3.11720 -0.00004 0.00000 -0.01217 -0.01208 -3.12928 Item Value Threshold Converged? Maximum Force 0.005672 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.165545 0.001800 NO RMS Displacement 0.039742 0.001200 NO Predicted change in Energy=-5.140327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313277 1.361576 0.303007 2 6 0 -2.397578 0.759973 -0.522705 3 6 0 -2.424299 -0.759488 -0.479028 4 6 0 -1.301750 -1.352544 0.299223 5 6 0 -0.835230 -0.694990 1.435784 6 6 0 -0.843933 0.703309 1.436943 7 1 0 -3.381122 -1.093444 0.011221 8 1 0 -3.379703 1.155502 -0.142184 9 1 0 -2.304961 1.109088 -1.585130 10 1 0 -1.171523 2.449787 0.200244 11 1 0 -1.146735 -2.437904 0.185759 12 1 0 -0.321565 -1.249089 2.236376 13 1 0 -0.348123 1.261637 2.246137 14 1 0 -2.441297 -1.173465 -1.521065 15 6 0 1.447719 -1.150482 -0.269384 16 6 0 0.256522 -0.693414 -1.038936 17 6 0 0.273990 0.714580 -1.024238 18 6 0 1.472761 1.127138 -0.242095 19 8 0 2.152279 -0.024785 0.200866 20 1 0 -0.176121 -1.321427 -1.821791 21 1 0 -0.139438 1.373353 -1.792005 22 8 0 1.966925 2.197434 0.072896 23 8 0 1.916729 -2.238794 0.021815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489777 0.000000 3 C 2.518901 1.520323 0.000000 4 C 2.714148 2.517764 1.489130 0.000000 5 C 2.396076 2.897159 2.489138 1.393481 0.000000 6 C 1.392627 2.501448 2.882408 2.393854 1.398327 7 H 3.223081 2.165085 1.125781 2.115152 2.944438 8 H 2.123860 1.125082 2.166436 3.286796 3.519752 9 H 2.147614 1.122144 2.174690 3.258351 3.813231 10 H 1.102206 2.209375 3.511453 3.805848 3.395479 11 H 3.804936 3.506130 2.211604 1.102229 2.167336 12 H 3.396614 3.994833 3.469095 2.173483 1.100829 13 H 2.171927 3.481152 3.977685 3.396148 2.173094 14 H 3.320557 2.176423 1.121386 2.155014 3.398727 15 C 3.776396 4.301200 3.897351 2.814911 2.885641 16 C 2.913428 3.069703 2.739464 2.157158 2.704840 17 C 2.167856 2.718616 3.122642 2.916763 3.044498 18 C 2.848527 3.897830 4.336193 3.760288 3.385595 19 O 3.733966 4.673392 4.684774 3.701747 3.301424 20 H 3.606438 3.309792 2.678263 2.401398 3.382107 21 H 2.401480 2.662058 3.390207 3.626943 3.896253 22 O 3.392835 4.633564 5.322673 4.830922 4.251547 23 O 4.845066 5.282267 4.613428 3.349776 3.457732 6 7 8 9 10 6 C 0.000000 7 H 3.420283 0.000000 8 H 3.021300 2.254173 0.000000 9 H 3.381151 2.925339 1.799810 0.000000 10 H 2.164931 4.180018 2.582343 2.503940 0.000000 11 H 3.394757 2.613527 4.243379 4.130216 4.887776 12 H 2.173436 3.786348 4.559805 4.909050 4.306965 13 H 1.101069 4.443011 3.860806 4.304776 2.505068 14 H 3.850151 1.799327 2.864613 2.287518 4.207516 15 C 3.405842 4.837324 5.351425 4.573779 4.476932 16 C 3.048247 3.807271 4.176696 3.179393 3.668051 17 C 2.703200 4.207253 3.784430 2.668562 2.569010 18 C 2.892382 5.343720 4.853576 4.009396 2.989533 19 O 3.321941 5.638841 5.666885 4.933805 4.143811 20 H 3.894211 3.699182 4.383971 3.239656 4.393349 21 H 3.372147 4.454798 3.642621 2.191375 2.488567 22 O 3.463229 6.279753 5.451451 4.709836 3.151151 23 O 4.275490 5.420255 6.292880 5.622566 5.617110 11 12 13 14 15 11 H 0.000000 12 H 2.509824 0.000000 13 H 4.309239 2.510886 0.000000 14 H 2.487558 4.314782 4.950041 0.000000 15 C 2.931859 3.069026 3.920614 4.085545 0.000000 16 C 2.551911 3.372036 3.870339 2.782287 1.489990 17 C 3.663428 3.852569 3.373670 3.344298 2.329356 18 C 4.444586 3.874130 3.086261 4.716820 2.277922 19 O 4.087402 3.429595 3.477071 5.038397 1.408805 20 H 2.493766 4.061417 4.821809 2.289836 2.253008 21 H 4.410428 4.810221 4.045073 3.443580 3.347714 22 O 5.585156 4.668657 3.310308 5.773741 3.405183 23 O 3.074302 3.300569 4.725482 4.744238 1.220323 16 17 18 19 20 16 C 0.000000 17 C 1.408179 0.000000 18 C 2.329937 1.489633 0.000000 19 O 2.361793 2.361251 1.408860 0.000000 20 H 1.092906 2.232491 3.348093 3.345723 0.000000 21 H 2.235045 1.092872 2.249895 3.343395 2.695194 22 O 3.538171 2.503715 1.220225 2.233605 4.534850 23 O 2.503932 3.537688 3.405327 2.233691 2.936063 21 22 23 21 H 0.000000 22 O 2.931506 0.000000 23 O 4.534906 4.436806 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312358 -1.365154 0.286514 2 6 0 2.390729 -0.754299 -0.540171 3 6 0 2.414528 0.764793 -0.483814 4 6 0 1.295153 1.348871 0.305717 5 6 0 0.836423 0.680762 1.439290 6 6 0 0.848047 -0.717476 1.428590 7 1 0 3.373404 1.096642 0.003850 8 1 0 3.375807 -1.150928 -0.168533 9 1 0 2.292848 -1.094638 -1.604969 10 1 0 1.172296 -2.452760 0.175364 11 1 0 1.137238 2.434816 0.202297 12 1 0 0.326128 1.226993 2.247409 13 1 0 0.357974 -1.283664 2.235815 14 1 0 2.424785 1.187579 -1.522397 15 6 0 -1.457052 1.145750 -0.249107 16 6 0 -0.269265 0.697729 -1.029177 17 6 0 -0.283715 -0.710373 -1.026273 18 6 0 -1.477193 -1.132068 -0.240914 19 8 0 -2.156600 0.014628 0.215574 20 1 0 0.157645 1.333243 -1.809121 21 1 0 0.126748 -1.361765 -1.801888 22 8 0 -1.967339 -2.206033 0.067800 23 8 0 -1.926680 2.230564 0.053906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593492 0.8585914 0.6513534 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7244612525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006694 0.001880 -0.000048 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513834778080E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9989 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 0.000993582 0.000005948 0.000342695 2 6 -0.000000379 0.001204449 -0.000322494 3 6 -0.000785506 -0.001066537 -0.000342503 4 6 0.000420629 -0.000580037 0.000763144 5 6 0.000950498 0.001023356 -0.000138829 6 6 -0.000741640 -0.000696578 0.000542694 7 1 -0.000647809 -0.000497546 0.000086859 8 1 -0.000334191 0.000387671 0.000393581 9 1 -0.000446101 0.000411700 -0.000556187 10 1 0.000104045 0.000113314 0.000002957 11 1 0.000010059 -0.000108483 0.000158272 12 1 -0.000194549 0.000171266 -0.000074768 13 1 -0.000039171 -0.000203516 -0.000274107 14 1 0.000659870 -0.000192421 -0.000459780 15 6 -0.000556431 0.000039029 0.000251028 16 6 0.000668296 -0.000009992 -0.000145453 17 6 0.000577201 0.000336875 0.000100585 18 6 -0.000608984 -0.000170135 0.000012798 19 8 -0.000467638 -0.000102551 -0.000450799 20 1 -0.000217812 -0.000219558 0.000239379 21 1 0.000077551 0.000078669 0.000047366 22 8 0.000287815 0.000805568 0.000006906 23 8 0.000290665 -0.000730494 -0.000183344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001204449 RMS 0.000471102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001993567 RMS 0.000332230 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 9 11 12 15 16 18 19 20 21 26 27 30 32 33 34 35 36 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 --- -0.06364 -0.00006 0.00413 0.00753 0.01007 Eigenvalues --- 0.01147 0.01391 0.01681 0.01972 0.02141 Eigenvalues --- 0.02280 0.02542 0.02717 0.02986 0.03430 Eigenvalues --- 0.03886 0.04345 0.04567 0.04882 0.05456 Eigenvalues --- 0.05700 0.07177 0.07539 0.08186 0.08325 Eigenvalues --- 0.12058 0.12273 0.14124 0.14499 0.14720 Eigenvalues --- 0.15709 0.15841 0.16494 0.20086 0.21242 Eigenvalues --- 0.21820 0.24868 0.24939 0.25501 0.25831 Eigenvalues --- 0.30282 0.30909 0.31078 0.31335 0.31431 Eigenvalues --- 0.31770 0.33422 0.33454 0.33501 0.33626 Eigenvalues --- 0.33823 0.34385 0.35385 0.38033 0.40901 Eigenvalues --- 0.42969 0.43361 0.47699 0.49691 0.59813 Eigenvalues --- 0.64577 0.95794 1.07881 Eigenvectors required to have negative eigenvalues: R4 R13 D49 D50 D1 1 -0.56069 -0.54378 -0.14607 0.13582 -0.13254 D7 D8 D32 D57 D56 1 0.13244 0.12835 -0.12631 0.12617 0.12574 RFO step: Lambda0=5.586596125D-08 Lambda=-6.01924320D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09319424 RMS(Int)= 0.00727221 Iteration 2 RMS(Cart)= 0.01129273 RMS(Int)= 0.00158408 Iteration 3 RMS(Cart)= 0.00009510 RMS(Int)= 0.00158292 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00158292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81527 0.00084 0.00000 0.00606 0.00592 2.82119 R2 2.63168 -0.00001 0.00000 -0.00108 -0.00078 2.63090 R3 2.08287 0.00012 0.00000 0.00101 0.00101 2.08387 R4 4.09665 0.00013 0.00000 0.00626 0.00828 4.10494 R5 2.87299 0.00199 0.00000 0.02347 0.02367 2.89666 R6 2.12610 0.00056 0.00000 0.00770 0.00770 2.13379 R7 2.12054 0.00055 0.00000 0.00307 0.00252 2.12306 R8 2.81405 0.00120 0.00000 0.01216 0.01207 2.82612 R9 2.12742 0.00074 0.00000 0.00670 0.00670 2.13412 R10 2.11911 0.00046 0.00000 0.00517 0.00437 2.12348 R11 2.63330 0.00021 0.00000 -0.00090 -0.00051 2.63279 R12 2.08291 0.00009 0.00000 0.00134 0.00134 2.08425 R13 4.07644 0.00017 0.00000 0.01372 0.01560 4.09204 R14 2.64246 -0.00087 0.00000 -0.00961 -0.00889 2.63357 R15 2.08027 -0.00023 0.00000 -0.00220 -0.00220 2.07807 R16 2.08072 -0.00032 0.00000 -0.00391 -0.00391 2.07681 R17 4.14110 0.00004 0.00000 0.12934 0.12812 4.26922 R18 4.32716 -0.00023 0.00000 -0.07976 -0.08136 4.24580 R19 2.81567 -0.00045 0.00000 -0.00161 -0.00180 2.81387 R20 2.66226 0.00011 0.00000 -0.00114 -0.00075 2.66151 R21 2.30608 0.00072 0.00000 0.00186 0.00186 2.30794 R22 2.66107 0.00064 0.00000 0.00089 -0.00053 2.66054 R23 2.06529 0.00000 0.00000 0.00068 -0.00012 2.06518 R24 2.81500 -0.00047 0.00000 -0.00774 -0.00785 2.80715 R25 2.06523 0.00009 0.00000 -0.00009 -0.00044 2.06479 R26 2.66236 0.00027 0.00000 0.00225 0.00268 2.66504 R27 2.30589 0.00082 0.00000 0.00261 0.00261 2.30850 A1 2.10100 0.00008 0.00000 -0.01750 -0.01997 2.08103 A2 2.02709 -0.00003 0.00000 0.00732 0.00857 2.03566 A3 2.09353 -0.00009 0.00000 0.00157 0.00239 2.09592 A4 1.98282 -0.00037 0.00000 -0.00393 -0.00829 1.97453 A5 1.88171 -0.00004 0.00000 -0.01539 -0.01320 1.86851 A6 1.91670 0.00017 0.00000 0.00693 0.00601 1.92272 A7 1.90318 0.00022 0.00000 0.00286 0.00277 1.90595 A8 1.91728 0.00019 0.00000 0.01086 0.01461 1.93189 A9 1.85760 -0.00015 0.00000 -0.00177 -0.00237 1.85524 A10 1.98209 -0.00043 0.00000 0.00038 -0.00411 1.97799 A11 1.90067 0.00024 0.00000 0.01001 0.01035 1.91102 A12 1.92040 0.00015 0.00000 -0.00758 -0.00385 1.91655 A13 1.87022 0.00005 0.00000 0.00907 0.01133 1.88155 A14 1.92841 0.00009 0.00000 -0.01005 -0.01099 1.91743 A15 1.85695 -0.00007 0.00000 -0.00105 -0.00200 1.85495 A16 2.08370 0.00002 0.00000 0.02202 0.02009 2.10379 A17 2.03128 0.00007 0.00000 -0.00491 -0.00391 2.02737 A18 2.09617 -0.00006 0.00000 -0.00652 -0.00601 2.09016 A19 2.06061 0.00029 0.00000 0.00917 0.00854 2.06915 A20 2.10816 -0.00005 0.00000 -0.00251 -0.00232 2.10584 A21 2.10092 -0.00023 0.00000 -0.00388 -0.00350 2.09741 A22 2.06473 0.00036 0.00000 -0.00270 -0.00345 2.06128 A23 2.10653 -0.00015 0.00000 0.00134 0.00156 2.10809 A24 2.10003 -0.00025 0.00000 -0.00249 -0.00215 2.09788 A25 1.78080 -0.00019 0.00000 -0.07817 -0.08490 1.69589 A26 1.70207 0.00007 0.00000 0.08368 0.07812 1.78019 A27 1.90404 -0.00045 0.00000 -0.00557 -0.00618 1.89786 A28 2.35192 -0.00001 0.00000 -0.00146 -0.00126 2.35067 A29 2.02722 0.00046 0.00000 0.00699 0.00718 2.03441 A30 1.86650 0.00022 0.00000 0.00097 0.00151 1.86801 A31 2.10618 -0.00044 0.00000 -0.02864 -0.02668 2.07950 A32 2.19807 0.00024 0.00000 0.01614 0.01331 2.21137 A33 1.86751 0.00008 0.00000 0.00384 0.00402 1.87154 A34 2.20271 0.00013 0.00000 -0.00254 -0.00502 2.19769 A35 2.10174 -0.00022 0.00000 0.00712 0.00924 2.11098 A36 1.90369 -0.00041 0.00000 -0.00560 -0.00603 1.89766 A37 2.35233 0.00000 0.00000 0.00032 0.00051 2.35284 A38 2.02715 0.00040 0.00000 0.00523 0.00542 2.03256 A39 1.88300 0.00056 0.00000 0.00644 0.00652 1.88952 A40 1.83423 0.00014 0.00000 -0.07198 -0.07753 1.75670 A41 1.80783 0.00020 0.00000 0.07958 0.07442 1.88225 D1 -0.50352 -0.00004 0.00000 -0.14643 -0.14592 -0.64943 D2 1.60766 -0.00004 0.00000 -0.15613 -0.15668 1.45098 D3 -2.65841 -0.00015 0.00000 -0.16308 -0.16363 -2.82204 D4 3.00792 0.00007 0.00000 -0.12222 -0.12176 2.88616 D5 -1.16409 0.00008 0.00000 -0.13192 -0.13252 -1.29661 D6 0.85303 -0.00003 0.00000 -0.13887 -0.13947 0.71356 D7 0.57000 0.00039 0.00000 0.05410 0.05297 0.62298 D8 -2.73613 0.00008 0.00000 0.02744 0.02708 -2.70905 D9 -2.95544 0.00028 0.00000 0.02996 0.02904 -2.92641 D10 0.02160 -0.00003 0.00000 0.00331 0.00315 0.02475 D11 -0.07397 0.00003 0.00000 0.17839 0.17798 0.10401 D12 2.00832 -0.00002 0.00000 0.19703 0.19694 2.20526 D13 -2.24581 0.00012 0.00000 0.19727 0.19831 -2.04750 D14 -2.17306 0.00018 0.00000 0.19853 0.19812 -1.97494 D15 -0.09077 0.00013 0.00000 0.21717 0.21708 0.12631 D16 1.93829 0.00027 0.00000 0.21741 0.21845 2.15674 D17 2.08060 0.00013 0.00000 0.19290 0.19101 2.27161 D18 -2.12029 0.00007 0.00000 0.21154 0.20997 -1.91032 D19 -0.09124 0.00021 0.00000 0.21178 0.21134 0.12011 D20 0.54607 -0.00004 0.00000 0.14519 0.14123 0.68729 D21 -1.64676 0.00019 0.00000 0.13771 0.13712 -1.50964 D22 2.57840 -0.00008 0.00000 0.12961 0.12742 2.70583 D23 0.61949 -0.00014 0.00000 -0.13915 -0.13970 0.47979 D24 -2.91997 -0.00010 0.00000 -0.11305 -0.11331 -3.03328 D25 -1.48010 -0.00020 0.00000 -0.15813 -0.15799 -1.63810 D26 1.26362 -0.00016 0.00000 -0.13204 -0.13160 1.13202 D27 2.78700 -0.00020 0.00000 -0.15674 -0.15618 2.63082 D28 -0.75247 -0.00015 0.00000 -0.13065 -0.12978 -0.88225 D29 1.56928 -0.00026 0.00000 0.12398 0.12323 1.69250 D30 -0.63322 0.00012 0.00000 0.13631 0.13904 -0.49418 D31 -2.65759 0.00006 0.00000 0.13129 0.13235 -2.52524 D32 -0.60279 0.00002 0.00000 0.04023 0.04151 -0.56127 D33 2.71395 -0.00006 0.00000 0.02270 0.02335 2.73730 D34 2.95164 -0.00006 0.00000 0.01245 0.01340 2.96503 D35 -0.01481 -0.00014 0.00000 -0.00508 -0.00476 -0.01958 D36 -0.00356 -0.00024 0.00000 -0.00031 -0.00004 -0.00361 D37 -2.98125 0.00006 0.00000 0.02587 0.02533 -2.95592 D38 2.96364 -0.00013 0.00000 0.01727 0.01814 2.98178 D39 -0.01404 0.00016 0.00000 0.04345 0.04352 0.02947 D40 0.41392 -0.00005 0.00000 -0.21507 -0.21475 0.19917 D41 -0.28775 0.00003 0.00000 -0.20419 -0.20457 -0.49232 D42 0.00739 -0.00004 0.00000 -0.01739 -0.01733 -0.00994 D43 2.68457 0.00009 0.00000 -0.03346 -0.03402 2.65055 D44 -3.13229 0.00016 0.00000 0.00632 0.00651 -3.12577 D45 -0.45510 0.00028 0.00000 -0.00975 -0.01018 -0.46528 D46 -0.00850 0.00009 0.00000 0.00681 0.00669 -0.00182 D47 3.13157 -0.00007 0.00000 -0.01196 -0.01227 3.11930 D48 -0.00330 -0.00003 0.00000 0.02014 0.02030 0.01700 D49 2.64339 -0.00011 0.00000 0.03991 0.04076 2.68415 D50 -2.64902 0.00007 0.00000 0.05302 0.05277 -2.59625 D51 -0.00233 -0.00001 0.00000 0.07279 0.07322 0.07089 D52 2.39585 -0.00014 0.00000 0.15164 0.15291 2.54876 D53 -1.30340 -0.00005 0.00000 0.12451 0.12595 -1.17745 D54 -0.00181 0.00008 0.00000 -0.01674 -0.01688 -0.01868 D55 3.13236 -0.00009 0.00000 -0.02717 -0.02742 3.10494 D56 -2.68287 0.00005 0.00000 -0.03191 -0.03135 -2.71422 D57 0.45129 -0.00012 0.00000 -0.04234 -0.04189 0.40940 D58 1.21861 0.00002 0.00000 0.13506 0.13491 1.35352 D59 -2.47770 0.00002 0.00000 0.15589 0.15585 -2.32185 D60 0.00644 -0.00010 0.00000 0.00581 0.00595 0.01239 D61 -3.12928 0.00003 0.00000 0.01406 0.01432 -3.11496 Item Value Threshold Converged? Maximum Force 0.001994 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.382067 0.001800 NO RMS Displacement 0.097532 0.001200 NO Predicted change in Energy=-5.456623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274221 1.357591 0.318458 2 6 0 -2.419877 0.805020 -0.463159 3 6 0 -2.412184 -0.725757 -0.542419 4 6 0 -1.344620 -1.356744 0.293485 5 6 0 -0.867242 -0.715393 1.434458 6 6 0 -0.832384 0.677706 1.450179 7 1 0 -3.407877 -1.126323 -0.190960 8 1 0 -3.366089 1.145575 0.050355 9 1 0 -2.439876 1.255650 -1.492104 10 1 0 -1.076301 2.436941 0.209538 11 1 0 -1.227529 -2.448534 0.189766 12 1 0 -0.390552 -1.289350 2.242297 13 1 0 -0.304718 1.208444 2.254969 14 1 0 -2.301603 -1.051154 -1.612273 15 6 0 1.483116 -1.129855 -0.202459 16 6 0 0.283581 -0.750236 -0.998851 17 6 0 0.254754 0.656211 -1.055924 18 6 0 1.445262 1.151048 -0.318038 19 8 0 2.155388 0.043746 0.190383 20 1 0 -0.093813 -1.442501 -1.755587 21 1 0 -0.208106 1.256424 -1.842920 22 8 0 1.918315 2.253485 -0.087441 23 8 0 1.986844 -2.188442 0.139960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492912 0.000000 3 C 2.525155 1.532847 0.000000 4 C 2.715363 2.530200 1.495517 0.000000 5 C 2.389215 2.885009 2.508982 1.393212 0.000000 6 C 1.392213 2.489419 2.904466 2.395687 1.393623 7 H 3.313883 2.186395 1.129327 2.131856 3.043956 8 H 2.119609 1.129155 2.182476 3.225996 3.409278 9 H 2.155755 1.123475 2.197418 3.348510 3.863023 10 H 1.102739 2.218307 3.514638 3.804088 3.388413 11 H 3.808586 3.526133 2.215278 1.102938 2.163987 12 H 3.389443 3.977944 3.487015 2.170865 1.099666 13 H 2.170773 3.467689 4.000990 3.392493 2.165830 14 H 3.253504 2.186283 1.123699 2.154325 3.384183 15 C 3.749887 4.364065 3.930932 2.879849 2.894039 16 C 2.933426 3.164565 2.734242 2.165415 2.691951 17 C 2.172240 2.743568 3.047307 2.903599 3.056497 18 C 2.800603 3.883310 4.295653 3.800845 3.450003 19 O 3.674890 4.683984 4.689546 3.771214 3.355638 20 H 3.679068 3.483144 2.712995 2.402201 3.362033 21 H 2.412134 2.645645 3.237021 3.561536 3.881201 22 O 3.340608 4.589022 5.275993 4.881147 4.346232 23 O 4.820867 5.361321 4.685780 3.437142 3.462862 6 7 8 9 10 6 C 0.000000 7 H 3.546974 0.000000 8 H 2.932247 2.285060 0.000000 9 H 3.402217 2.881631 1.802545 0.000000 10 H 2.166470 4.277090 2.633647 2.479994 0.000000 11 H 3.393841 2.578199 4.184554 4.244932 4.887854 12 H 2.166097 3.879635 4.425753 4.962107 4.299722 13 H 1.099000 4.589477 3.773098 4.312967 2.507655 14 H 3.811323 1.802671 2.953486 2.314067 4.121550 15 C 3.370465 4.891008 5.362489 4.769034 4.409353 16 C 3.046662 3.797498 4.244411 3.418201 3.669820 17 C 2.731829 4.164187 3.817569 2.794747 2.558144 18 C 2.922040 5.362418 4.825437 4.060009 2.879260 19 O 3.303903 5.697754 5.632082 5.041421 4.021388 20 H 3.913784 3.678457 4.546136 3.585171 4.458370 21 H 3.401344 4.317984 3.683699 2.259175 2.521897 22 O 3.523308 6.308893 5.401053 4.686425 3.014892 23 O 4.228419 5.508232 6.306948 5.841340 5.548141 11 12 13 14 15 11 H 0.000000 12 H 2.501424 0.000000 13 H 4.300015 2.499301 0.000000 14 H 2.520645 4.308894 4.903968 0.000000 15 C 3.039794 3.084300 3.834442 4.039538 0.000000 16 C 2.565245 3.354123 3.843158 2.673952 1.489038 17 C 3.659009 3.883284 3.402937 3.124033 2.329659 18 C 4.512058 3.985107 3.112248 4.534726 2.284143 19 O 4.201855 3.531191 3.416308 4.930837 1.408408 20 H 2.466133 4.011806 4.812125 2.246782 2.235321 21 H 4.347154 4.816975 4.099308 3.124235 3.353457 22 O 5.664111 4.828067 3.394240 5.572563 3.413153 23 O 3.225264 3.298515 4.611221 4.770171 1.221310 16 17 18 19 20 16 C 0.000000 17 C 1.407899 0.000000 18 C 2.329783 1.485480 0.000000 19 O 2.355493 2.353892 1.410280 0.000000 20 H 1.092844 2.239557 3.340927 3.324851 0.000000 21 H 2.231791 1.092638 2.251665 3.345297 2.702755 22 O 3.539118 2.501335 1.221606 2.239718 4.526773 23 O 2.503284 3.538690 3.413981 2.239109 2.911814 21 22 23 21 H 0.000000 22 O 2.932149 0.000000 23 O 4.540564 4.448271 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277127 -1.332277 0.368189 2 6 0 2.412079 -0.811975 -0.450319 3 6 0 2.399075 0.713801 -0.596799 4 6 0 1.339437 1.378481 0.222921 5 6 0 0.877125 0.786893 1.396519 6 6 0 0.846451 -0.604238 1.473963 7 1 0 3.397610 1.131810 -0.274965 8 1 0 3.365138 -1.127343 0.066608 9 1 0 2.421476 -1.307450 -1.458591 10 1 0 1.081060 -2.415842 0.309211 11 1 0 1.218021 2.464361 0.072611 12 1 0 0.408159 1.394757 2.183817 13 1 0 0.329649 -1.100249 2.307443 14 1 0 2.275200 0.991487 -1.678578 15 6 0 -1.493179 1.123292 -0.229505 16 6 0 -0.301846 0.711787 -1.022362 17 6 0 -0.269642 -0.695737 -1.017794 18 6 0 -1.450115 -1.160393 -0.244989 19 8 0 -2.157493 -0.033446 0.222446 20 1 0 0.064786 1.370930 -1.813197 21 1 0 0.185811 -1.328945 -1.782952 22 8 0 -1.917302 -2.252713 0.039426 23 8 0 -1.995953 2.194745 0.071835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2545092 0.8534359 0.6476511 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0979096999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.015311 -0.001972 -0.004779 Ang= 1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509349917693E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9989 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 -0.003083942 0.000299635 -0.001425645 2 6 0.000529089 -0.004460076 0.001212765 3 6 0.001487463 0.004337020 0.001666367 4 6 -0.001644144 0.001535425 -0.001564088 5 6 -0.002839044 -0.004738601 -0.000318321 6 6 0.002389517 0.003351074 -0.001907101 7 1 0.002573608 0.001977935 -0.000235079 8 1 0.001430205 -0.001320194 -0.001066879 9 1 0.000342480 -0.002180372 0.000868433 10 1 -0.000574578 -0.000318893 0.000051416 11 1 -0.000251589 0.000549919 -0.000302284 12 1 0.000551617 -0.000759352 0.000407528 13 1 0.000259729 0.000849179 0.001113006 14 1 -0.000055356 0.000489273 0.000987784 15 6 0.001110931 0.000068180 0.000215028 16 6 -0.000789824 -0.000505696 -0.001135851 17 6 -0.001932684 -0.000663177 -0.001131502 18 6 0.001664357 0.000398368 0.000574306 19 8 0.002126013 0.000569671 0.001848924 20 1 -0.002037485 0.000540245 -0.000172764 21 1 0.000047240 0.000239093 0.000074591 22 8 -0.000685675 -0.002693281 0.000192684 23 8 -0.000617929 0.002434623 0.000046683 ------------------------------------------------------------------- Cartesian Forces: Max 0.004738601 RMS 0.001620269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007454704 RMS 0.001230378 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 17 18 23 24 25 28 29 33 36 37 38 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 --- -0.06356 0.00115 0.00214 0.00605 0.01035 Eigenvalues --- 0.01188 0.01243 0.01581 0.01977 0.02128 Eigenvalues --- 0.02296 0.02581 0.02691 0.02969 0.03416 Eigenvalues --- 0.03969 0.04371 0.04579 0.04907 0.05462 Eigenvalues --- 0.05691 0.07201 0.07497 0.08156 0.08396 Eigenvalues --- 0.11880 0.12321 0.14247 0.14479 0.14793 Eigenvalues --- 0.15668 0.15858 0.16480 0.20105 0.21225 Eigenvalues --- 0.21822 0.24878 0.24929 0.25494 0.25970 Eigenvalues --- 0.30488 0.30923 0.31015 0.31357 0.31687 Eigenvalues --- 0.32121 0.33396 0.33478 0.33515 0.33621 Eigenvalues --- 0.33914 0.34725 0.35687 0.38215 0.41062 Eigenvalues --- 0.42987 0.43638 0.47757 0.49749 0.59832 Eigenvalues --- 0.64743 0.95796 1.07905 Eigenvectors required to have negative eigenvalues: R4 R13 D50 D49 D8 1 -0.55575 -0.54786 0.14629 -0.14103 0.12946 D7 D1 D32 R22 D57 1 0.12895 -0.12775 -0.12748 0.12586 0.12320 RFO step: Lambda0=9.040070461D-06 Lambda=-9.42602428D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04296294 RMS(Int)= 0.00122262 Iteration 2 RMS(Cart)= 0.00183891 RMS(Int)= 0.00024766 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00024766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82119 -0.00280 0.00000 -0.00425 -0.00427 2.81692 R2 2.63090 0.00024 0.00000 0.00169 0.00171 2.63261 R3 2.08387 -0.00042 0.00000 -0.00086 -0.00086 2.08301 R4 4.10494 -0.00051 0.00000 -0.01727 -0.01694 4.08800 R5 2.89666 -0.00745 0.00000 -0.01878 -0.01905 2.87761 R6 2.13379 -0.00208 0.00000 -0.00541 -0.00541 2.12838 R7 2.12306 -0.00141 0.00000 -0.00206 -0.00226 2.12080 R8 2.82612 -0.00372 0.00000 -0.00857 -0.00855 2.81757 R9 2.13412 -0.00304 0.00000 -0.00638 -0.00638 2.12774 R10 2.12348 -0.00107 0.00000 -0.00167 -0.00192 2.12156 R11 2.63279 -0.00119 0.00000 0.00020 0.00025 2.63304 R12 2.08425 -0.00054 0.00000 -0.00092 -0.00092 2.08333 R13 4.09204 -0.00049 0.00000 -0.00663 -0.00635 4.08569 R14 2.63357 0.00437 0.00000 0.00817 0.00824 2.64181 R15 2.07807 0.00093 0.00000 0.00195 0.00195 2.08001 R16 2.07681 0.00135 0.00000 0.00310 0.00310 2.07991 R17 4.26922 0.00021 0.00000 -0.01024 -0.01034 4.25888 R18 4.24580 -0.00056 0.00000 -0.04947 -0.04987 4.19594 R19 2.81387 0.00192 0.00000 0.00140 0.00140 2.81527 R20 2.66151 -0.00019 0.00000 0.00083 0.00080 2.66231 R21 2.30794 -0.00235 0.00000 -0.00141 -0.00141 2.30653 R22 2.66054 -0.00146 0.00000 0.00145 0.00167 2.66222 R23 2.06518 0.00016 0.00000 0.00066 0.00073 2.06590 R24 2.80715 0.00204 0.00000 0.00659 0.00661 2.81376 R25 2.06479 -0.00019 0.00000 0.00043 0.00059 2.06538 R26 2.66504 -0.00086 0.00000 -0.00193 -0.00194 2.66310 R27 2.30850 -0.00266 0.00000 -0.00184 -0.00184 2.30666 A1 2.08103 -0.00037 0.00000 0.00708 0.00676 2.08780 A2 2.03566 0.00009 0.00000 -0.00446 -0.00432 2.03133 A3 2.09592 0.00039 0.00000 -0.00113 -0.00097 2.09495 A4 1.97453 0.00142 0.00000 0.00704 0.00664 1.98117 A5 1.86851 0.00007 0.00000 0.00492 0.00506 1.87357 A6 1.92272 -0.00036 0.00000 0.00068 0.00067 1.92338 A7 1.90595 -0.00082 0.00000 -0.00217 -0.00206 1.90389 A8 1.93189 -0.00090 0.00000 -0.01256 -0.01256 1.91933 A9 1.85524 0.00057 0.00000 0.00242 0.00254 1.85777 A10 1.97799 0.00181 0.00000 0.00535 0.00489 1.98288 A11 1.91102 -0.00102 0.00000 -0.00640 -0.00615 1.90487 A12 1.91655 -0.00064 0.00000 -0.00076 -0.00085 1.91570 A13 1.88155 -0.00042 0.00000 -0.00357 -0.00339 1.87815 A14 1.91743 -0.00031 0.00000 0.00293 0.00308 1.92050 A15 1.85495 0.00049 0.00000 0.00215 0.00213 1.85709 A16 2.10379 -0.00007 0.00000 -0.00612 -0.00625 2.09754 A17 2.02737 -0.00022 0.00000 0.00032 0.00036 2.02773 A18 2.09016 0.00024 0.00000 0.00275 0.00281 2.09296 A19 2.06915 -0.00119 0.00000 -0.00462 -0.00478 2.06437 A20 2.10584 0.00021 0.00000 0.00028 0.00031 2.10615 A21 2.09741 0.00098 0.00000 0.00245 0.00248 2.09989 A22 2.06128 -0.00120 0.00000 0.00115 0.00093 2.06222 A23 2.10809 0.00044 0.00000 -0.00044 -0.00042 2.10768 A24 2.09788 0.00095 0.00000 0.00260 0.00262 2.10050 A25 1.69589 0.00031 0.00000 0.02706 0.02540 1.72130 A26 1.78019 0.00015 0.00000 -0.01552 -0.01646 1.76373 A27 1.89786 0.00190 0.00000 0.00499 0.00499 1.90285 A28 2.35067 -0.00004 0.00000 0.00108 0.00105 2.35171 A29 2.03441 -0.00185 0.00000 -0.00580 -0.00583 2.02857 A30 1.86801 -0.00104 0.00000 -0.00100 -0.00102 1.86699 A31 2.07950 0.00197 0.00000 0.02000 0.01978 2.09928 A32 2.21137 -0.00072 0.00000 -0.00647 -0.00654 2.20483 A33 1.87154 -0.00039 0.00000 -0.00368 -0.00378 1.86776 A34 2.19769 -0.00058 0.00000 0.00292 0.00304 2.20072 A35 2.11098 0.00113 0.00000 -0.00464 -0.00471 2.10626 A36 1.89766 0.00163 0.00000 0.00511 0.00515 1.90281 A37 2.35284 0.00004 0.00000 -0.00059 -0.00062 2.35222 A38 2.03256 -0.00166 0.00000 -0.00441 -0.00444 2.02812 A39 1.88952 -0.00211 0.00000 -0.00524 -0.00522 1.88430 A40 1.75670 -0.00052 0.00000 0.04744 0.04691 1.80361 A41 1.88225 -0.00092 0.00000 -0.03878 -0.03949 1.84276 D1 -0.64943 0.00017 0.00000 0.04931 0.04919 -0.60024 D2 1.45098 0.00005 0.00000 0.05419 0.05415 1.50513 D3 -2.82204 0.00058 0.00000 0.06010 0.06030 -2.76174 D4 2.88616 -0.00022 0.00000 0.04567 0.04556 2.93172 D5 -1.29661 -0.00034 0.00000 0.05055 0.05052 -1.24609 D6 0.71356 0.00019 0.00000 0.05646 0.05667 0.77022 D7 0.62298 -0.00151 0.00000 -0.02878 -0.02876 0.59422 D8 -2.70905 -0.00032 0.00000 -0.00894 -0.00892 -2.71797 D9 -2.92641 -0.00119 0.00000 -0.02568 -0.02567 -2.95208 D10 0.02475 0.00001 0.00000 -0.00584 -0.00583 0.01892 D11 0.10401 0.00027 0.00000 -0.05330 -0.05337 0.05064 D12 2.20526 0.00022 0.00000 -0.05883 -0.05882 2.14644 D13 -2.04750 -0.00014 0.00000 -0.06037 -0.06026 -2.10776 D14 -1.97494 -0.00015 0.00000 -0.06250 -0.06261 -2.03754 D15 0.12631 -0.00021 0.00000 -0.06803 -0.06805 0.05826 D16 2.15674 -0.00057 0.00000 -0.06957 -0.06950 2.08725 D17 2.27161 0.00017 0.00000 -0.05687 -0.05727 2.21434 D18 -1.91032 0.00012 0.00000 -0.06239 -0.06271 -1.97304 D19 0.12011 -0.00025 0.00000 -0.06394 -0.06416 0.05595 D20 0.68729 -0.00003 0.00000 -0.06030 -0.06063 0.62666 D21 -1.50964 -0.00094 0.00000 -0.06076 -0.06060 -1.57024 D22 2.70583 0.00019 0.00000 -0.05284 -0.05293 2.65290 D23 0.47979 0.00019 0.00000 0.04317 0.04323 0.52302 D24 -3.03328 0.00011 0.00000 0.03506 0.03519 -2.99809 D25 -1.63810 0.00061 0.00000 0.05033 0.05025 -1.58784 D26 1.13202 0.00053 0.00000 0.04223 0.04221 1.17423 D27 2.63082 0.00042 0.00000 0.04821 0.04798 2.67880 D28 -0.88225 0.00034 0.00000 0.04010 0.03994 -0.84231 D29 1.69250 0.00116 0.00000 -0.04566 -0.04619 1.64632 D30 -0.49418 -0.00048 0.00000 -0.05398 -0.05398 -0.54816 D31 -2.52524 -0.00010 0.00000 -0.05244 -0.05272 -2.57796 D32 -0.56127 0.00024 0.00000 -0.01863 -0.01862 -0.57989 D33 2.73730 0.00023 0.00000 -0.00513 -0.00509 2.73221 D34 2.96503 0.00043 0.00000 -0.00964 -0.00966 2.95537 D35 -0.01958 0.00042 0.00000 0.00387 0.00386 -0.01571 D36 -0.00361 0.00069 0.00000 0.01175 0.01182 0.00822 D37 -2.95592 -0.00044 0.00000 -0.00762 -0.00759 -2.96351 D38 2.98178 0.00063 0.00000 -0.00188 -0.00185 2.97994 D39 0.02947 -0.00050 0.00000 -0.02126 -0.02126 0.00821 D40 0.19917 0.00076 0.00000 0.09760 0.09715 0.29632 D41 -0.49232 -0.00004 0.00000 0.07910 0.07949 -0.41283 D42 -0.00994 0.00015 0.00000 0.00926 0.00921 -0.00073 D43 2.65055 0.00020 0.00000 0.02865 0.02885 2.67940 D44 -3.12577 -0.00031 0.00000 -0.00522 -0.00532 -3.13110 D45 -0.46528 -0.00025 0.00000 0.01416 0.01432 -0.45097 D46 -0.00182 -0.00022 0.00000 -0.00450 -0.00443 -0.00625 D47 3.11930 0.00016 0.00000 0.00710 0.00716 3.12646 D48 0.01700 -0.00005 0.00000 -0.01009 -0.01001 0.00699 D49 2.68415 0.00062 0.00000 -0.02331 -0.02324 2.66090 D50 -2.59625 -0.00106 0.00000 -0.04108 -0.04080 -2.63705 D51 0.07089 -0.00039 0.00000 -0.05430 -0.05403 0.01686 D52 2.54876 -0.00005 0.00000 -0.07048 -0.07016 2.47859 D53 -1.17745 0.00016 0.00000 -0.04292 -0.04251 -1.21996 D54 -0.01868 -0.00012 0.00000 0.00758 0.00758 -0.01110 D55 3.10494 0.00031 0.00000 0.01572 0.01576 3.12070 D56 -2.71422 -0.00022 0.00000 0.01755 0.01743 -2.69679 D57 0.40940 0.00021 0.00000 0.02569 0.02560 0.43501 D58 1.35352 -0.00046 0.00000 -0.05888 -0.05869 1.29484 D59 -2.32185 -0.00016 0.00000 -0.07312 -0.07293 -2.39477 D60 0.01239 0.00020 0.00000 -0.00172 -0.00177 0.01062 D61 -3.11496 -0.00015 0.00000 -0.00820 -0.00826 -3.12322 Item Value Threshold Converged? Maximum Force 0.007455 0.000450 NO RMS Force 0.001230 0.000300 NO Maximum Displacement 0.164017 0.001800 NO RMS Displacement 0.042660 0.001200 NO Predicted change in Energy=-5.296378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289653 1.361742 0.304268 2 6 0 -2.413550 0.781436 -0.484490 3 6 0 -2.409713 -0.740957 -0.518015 4 6 0 -1.324084 -1.353553 0.300028 5 6 0 -0.850927 -0.701680 1.436950 6 6 0 -0.828160 0.696118 1.437736 7 1 0 -3.391953 -1.121478 -0.120309 8 1 0 -3.372955 1.137007 -0.013704 9 1 0 -2.403299 1.187867 -1.530539 10 1 0 -1.122995 2.445859 0.195013 11 1 0 -1.192777 -2.443229 0.196291 12 1 0 -0.358282 -1.265812 2.243541 13 1 0 -0.311006 1.243446 2.240478 14 1 0 -2.338462 -1.097066 -1.580337 15 6 0 1.461966 -1.142804 -0.233885 16 6 0 0.267995 -0.724775 -1.020731 17 6 0 0.262088 0.683837 -1.041950 18 6 0 1.456911 1.136117 -0.277170 19 8 0 2.150470 0.006611 0.201567 20 1 0 -0.146587 -1.385756 -1.786481 21 1 0 -0.172111 1.314184 -1.822125 22 8 0 1.940030 2.222428 -0.000647 23 8 0 1.947325 -2.215991 0.086225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490650 0.000000 3 C 2.520323 1.522767 0.000000 4 C 2.715516 2.522019 1.490992 0.000000 5 C 2.394401 2.886755 2.500649 1.393344 0.000000 6 C 1.393118 2.493129 2.896801 2.396136 1.397984 7 H 3.281205 2.170479 1.125949 2.122880 3.009667 8 H 2.119377 1.126290 2.170003 3.240245 3.441772 9 H 2.153360 1.122279 2.178442 3.312777 3.845288 10 H 1.102281 2.213044 3.509965 3.806179 3.394618 11 H 3.807735 3.514571 2.211085 1.102451 2.165430 12 H 3.395919 3.982148 3.479947 2.172030 1.100696 13 H 2.172706 3.472692 3.993959 3.396479 2.172714 14 H 3.270699 2.176072 1.122684 2.151864 3.387198 15 C 3.759490 4.334181 3.902834 2.844566 2.887170 16 C 2.921548 3.122004 2.724538 2.162055 2.700503 17 C 2.163275 2.734835 3.072957 2.909949 3.050148 18 C 2.816486 3.892204 4.304904 3.776977 3.412012 19 O 3.698834 4.679882 4.676743 3.732595 3.322082 20 H 3.636836 3.395735 2.673295 2.396050 3.369653 21 H 2.402647 2.664045 3.306232 3.598249 3.891795 22 O 3.356279 4.611314 5.288628 4.851029 4.290284 23 O 4.829673 5.322360 4.639462 3.389931 3.456560 6 7 8 9 10 6 C 0.000000 7 H 3.507733 0.000000 8 H 2.962607 2.261079 0.000000 9 H 3.396106 2.880844 1.801002 0.000000 10 H 2.166306 4.239516 2.611318 2.489830 0.000000 11 H 3.395531 2.585273 4.197066 4.199067 4.889586 12 H 2.172389 3.848607 4.467320 4.944321 4.307871 13 H 1.100641 4.545152 3.803708 4.312928 2.507798 14 H 3.821686 1.800590 2.918150 2.286395 4.145063 15 C 3.379442 4.855294 5.349998 4.696128 4.443476 16 C 3.043773 3.789901 4.211515 3.324743 3.669579 17 C 2.708806 4.178588 3.804759 2.756275 2.559932 18 C 2.890684 5.350965 4.837047 4.058921 2.931603 19 O 3.297843 5.665213 5.642017 5.013219 4.082345 20 H 3.897988 3.657645 4.462793 3.432461 4.422778 21 H 3.382174 4.381325 3.680650 2.253704 2.500742 22 O 3.472959 6.294924 5.422742 4.719682 3.077390 23 O 4.243852 5.454219 6.289512 5.755702 5.583149 11 12 13 14 15 11 H 0.000000 12 H 2.504780 0.000000 13 H 4.306714 2.509704 0.000000 14 H 2.506223 4.309482 4.918048 0.000000 15 C 2.987276 3.076698 3.867828 4.032155 0.000000 16 C 2.562827 3.367553 3.852872 2.691724 1.489779 17 C 3.664480 3.870457 3.378747 3.197551 2.330085 18 C 4.478475 3.926598 3.078247 4.592408 2.279338 19 O 4.144761 3.475997 3.427212 4.954169 1.408833 20 H 2.478739 4.037360 4.812082 2.220394 2.248783 21 H 4.385649 4.818784 4.065592 3.250487 3.351045 22 O 5.623310 4.741986 3.323885 5.640918 3.407012 23 O 3.150237 3.297374 4.659246 4.732588 1.220563 16 17 18 19 20 16 C 0.000000 17 C 1.408784 0.000000 18 C 2.330091 1.488976 0.000000 19 O 2.360646 2.360287 1.409254 0.000000 20 H 1.093228 2.237087 3.347995 3.341780 0.000000 21 H 2.234565 1.092950 2.252178 3.346559 2.700296 22 O 3.538683 2.503411 1.220631 2.234954 4.534552 23 O 2.503842 3.538616 3.407227 2.234846 2.929298 21 22 23 21 H 0.000000 22 O 2.933228 0.000000 23 O 4.538276 4.439275 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292332 -1.349746 0.321332 2 6 0 2.408644 -0.777458 -0.483884 3 6 0 2.397611 0.744144 -0.542385 4 6 0 1.314272 1.365238 0.272279 5 6 0 0.851166 0.730043 1.422699 6 6 0 0.834821 -0.667641 1.446586 7 1 0 3.380540 1.135562 -0.157149 8 1 0 3.372571 -1.120926 -0.013347 9 1 0 2.393778 -1.201087 -1.523032 10 1 0 1.129978 -2.436252 0.230945 11 1 0 1.177324 2.452460 0.151483 12 1 0 0.360944 1.305152 2.222989 13 1 0 0.325170 -1.204003 2.261437 14 1 0 2.318145 1.082404 -1.609945 15 6 0 -1.474036 1.133232 -0.240619 16 6 0 -0.283058 0.707677 -1.027965 17 6 0 -0.270816 -0.701053 -1.026081 18 6 0 -1.458789 -1.146047 -0.246498 19 8 0 -2.154545 -0.011941 0.217962 20 1 0 0.123733 1.357823 -1.807053 21 1 0 0.161429 -1.342197 -1.798505 22 8 0 -1.935194 -2.229818 0.050854 23 8 0 -1.962324 2.209352 0.064858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580247 0.8583942 0.6509874 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6374078008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.008573 0.001885 0.001622 Ang= -1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514581834581E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 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 -0.000356677 -0.000202736 0.000197139 2 6 0.000211895 0.000191331 0.000041750 3 6 0.000137485 -0.000128084 0.000009716 4 6 0.000069215 0.000505936 0.000352079 5 6 -0.000326625 0.000384701 -0.000332715 6 6 0.000110049 -0.000692664 -0.000186787 7 1 0.000084784 0.000087277 0.000148799 8 1 0.000003672 0.000031411 -0.000056064 9 1 0.000199210 -0.000061232 0.000012012 10 1 -0.000036791 -0.000006004 -0.000016302 11 1 -0.000000451 0.000069246 -0.000023938 12 1 -0.000034377 0.000047738 -0.000018032 13 1 -0.000054175 -0.000082481 0.000007278 14 1 -0.000061015 -0.000298405 0.000072896 15 6 -0.000046925 0.000096110 -0.000134456 16 6 0.000076405 0.000253173 -0.000004133 17 6 0.000161673 -0.000469338 -0.000126969 18 6 0.000065894 -0.000078360 -0.000012716 19 8 -0.000148906 0.000076070 -0.000052451 20 1 -0.000065910 0.000294086 0.000033523 21 1 0.000073362 -0.000015054 0.000110211 22 8 -0.000055801 -0.000058258 -0.000002857 23 8 -0.000005992 0.000055537 -0.000017985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692664 RMS 0.000183726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000808844 RMS 0.000122637 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 12 13 15 16 17 18 19 20 24 25 26 27 28 29 33 34 35 36 37 38 39 40 41 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 --- -0.06523 0.00117 0.00344 0.00740 0.01024 Eigenvalues --- 0.01200 0.01261 0.01575 0.01963 0.02094 Eigenvalues --- 0.02307 0.02595 0.02697 0.02992 0.03412 Eigenvalues --- 0.03983 0.04372 0.04554 0.04907 0.05433 Eigenvalues --- 0.05714 0.07203 0.07544 0.08213 0.08453 Eigenvalues --- 0.12011 0.12277 0.14224 0.14473 0.14739 Eigenvalues --- 0.15699 0.15839 0.16490 0.20125 0.21241 Eigenvalues --- 0.21836 0.24879 0.24937 0.25497 0.25966 Eigenvalues --- 0.30500 0.30929 0.31059 0.31352 0.31674 Eigenvalues --- 0.32189 0.33402 0.33471 0.33515 0.33626 Eigenvalues --- 0.33926 0.34747 0.35730 0.38279 0.40987 Eigenvalues --- 0.42978 0.43620 0.47805 0.49772 0.59923 Eigenvalues --- 0.64973 0.95797 1.08143 Eigenvectors required to have negative eigenvalues: R4 R13 D50 D49 D7 1 -0.55473 -0.54530 0.14313 -0.13988 0.13485 D1 D32 D8 R22 D33 1 -0.13412 -0.13158 0.12944 0.12642 -0.12549 RFO step: Lambda0=7.542593833D-07 Lambda=-9.65811737D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02867050 RMS(Int)= 0.00056766 Iteration 2 RMS(Cart)= 0.00079510 RMS(Int)= 0.00012245 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00012245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81692 -0.00033 0.00000 0.00018 0.00019 2.81711 R2 2.63261 -0.00014 0.00000 -0.00037 -0.00033 2.63228 R3 2.08301 -0.00001 0.00000 0.00029 0.00029 2.08330 R4 4.08800 0.00014 0.00000 -0.00269 -0.00246 4.08554 R5 2.87761 -0.00005 0.00000 0.00141 0.00137 2.87899 R6 2.12838 -0.00002 0.00000 -0.00017 -0.00017 2.12821 R7 2.12080 -0.00004 0.00000 0.00035 0.00027 2.12107 R8 2.81757 -0.00027 0.00000 -0.00080 -0.00082 2.81674 R9 2.12774 -0.00005 0.00000 0.00069 0.00069 2.12843 R10 2.12156 0.00000 0.00000 -0.00017 -0.00023 2.12133 R11 2.63304 -0.00059 0.00000 -0.00069 -0.00067 2.63236 R12 2.08333 -0.00007 0.00000 -0.00005 -0.00005 2.08328 R13 4.08569 0.00018 0.00000 0.00185 0.00193 4.08762 R14 2.64181 -0.00081 0.00000 -0.00261 -0.00255 2.63925 R15 2.08001 -0.00005 0.00000 -0.00029 -0.00029 2.07972 R16 2.07991 -0.00006 0.00000 -0.00024 -0.00024 2.07967 R17 4.25888 -0.00007 0.00000 -0.02803 -0.02823 4.23066 R18 4.19594 -0.00012 0.00000 0.00409 0.00406 4.19999 R19 2.81527 -0.00016 0.00000 -0.00189 -0.00189 2.81338 R20 2.66231 -0.00009 0.00000 0.00030 0.00033 2.66264 R21 2.30653 -0.00006 0.00000 0.00006 0.00006 2.30659 R22 2.66222 -0.00041 0.00000 -0.00038 -0.00043 2.66178 R23 2.06590 -0.00015 0.00000 -0.00075 -0.00073 2.06518 R24 2.81376 -0.00012 0.00000 0.00029 0.00028 2.81403 R25 2.06538 -0.00014 0.00000 -0.00004 -0.00010 2.06528 R26 2.66310 -0.00022 0.00000 -0.00084 -0.00082 2.66228 R27 2.30666 -0.00007 0.00000 -0.00011 -0.00011 2.30655 A1 2.08780 0.00002 0.00000 0.00538 0.00523 2.09303 A2 2.03133 -0.00006 0.00000 -0.00255 -0.00248 2.02886 A3 2.09495 0.00004 0.00000 -0.00101 -0.00095 2.09400 A4 1.98117 -0.00012 0.00000 0.00121 0.00084 1.98201 A5 1.87357 0.00000 0.00000 0.00107 0.00125 1.87482 A6 1.92338 0.00005 0.00000 -0.00117 -0.00118 1.92220 A7 1.90389 0.00003 0.00000 0.00016 0.00022 1.90412 A8 1.91933 0.00006 0.00000 -0.00066 -0.00042 1.91891 A9 1.85777 -0.00001 0.00000 -0.00067 -0.00076 1.85702 A10 1.98288 -0.00012 0.00000 -0.00122 -0.00150 1.98138 A11 1.90487 0.00004 0.00000 -0.00051 -0.00048 1.90440 A12 1.91570 0.00005 0.00000 0.00319 0.00338 1.91908 A13 1.87815 -0.00002 0.00000 -0.00262 -0.00250 1.87565 A14 1.92050 0.00007 0.00000 0.00064 0.00057 1.92107 A15 1.85709 -0.00002 0.00000 0.00049 0.00051 1.85760 A16 2.09754 0.00010 0.00000 -0.00400 -0.00417 2.09337 A17 2.02773 -0.00007 0.00000 0.00066 0.00074 2.02847 A18 2.09296 -0.00005 0.00000 0.00075 0.00081 2.09378 A19 2.06437 0.00007 0.00000 -0.00077 -0.00085 2.06352 A20 2.10615 -0.00001 0.00000 0.00148 0.00152 2.10767 A21 2.09989 -0.00007 0.00000 -0.00066 -0.00062 2.09928 A22 2.06222 0.00004 0.00000 0.00124 0.00119 2.06341 A23 2.10768 0.00005 0.00000 0.00003 0.00005 2.10773 A24 2.10050 -0.00009 0.00000 -0.00100 -0.00097 2.09953 A25 1.72130 0.00003 0.00000 0.02099 0.02054 1.74184 A26 1.76373 0.00001 0.00000 -0.01671 -0.01739 1.74634 A27 1.90285 0.00003 0.00000 -0.00051 -0.00053 1.90232 A28 2.35171 0.00000 0.00000 0.00067 0.00068 2.35239 A29 2.02857 -0.00003 0.00000 -0.00014 -0.00013 2.02844 A30 1.86699 -0.00004 0.00000 0.00086 0.00084 1.86783 A31 2.09928 -0.00001 0.00000 0.00487 0.00501 2.10429 A32 2.20483 0.00002 0.00000 -0.00388 -0.00399 2.20084 A33 1.86776 0.00009 0.00000 -0.00040 -0.00037 1.86739 A34 2.20072 0.00002 0.00000 0.00100 0.00084 2.20157 A35 2.10626 -0.00012 0.00000 -0.00417 -0.00409 2.10218 A36 1.90281 -0.00003 0.00000 -0.00036 -0.00040 1.90241 A37 2.35222 0.00000 0.00000 -0.00024 -0.00022 2.35200 A38 2.02812 0.00003 0.00000 0.00060 0.00063 2.02874 A39 1.88430 -0.00005 0.00000 0.00046 0.00047 1.88477 A40 1.80361 0.00009 0.00000 0.02794 0.02751 1.83112 A41 1.84276 0.00003 0.00000 -0.01975 -0.02015 1.82261 D1 -0.60024 0.00006 0.00000 0.03719 0.03720 -0.56304 D2 1.50513 0.00003 0.00000 0.03888 0.03887 1.54400 D3 -2.76174 0.00005 0.00000 0.03807 0.03804 -2.72369 D4 2.93172 0.00004 0.00000 0.03259 0.03260 2.96432 D5 -1.24609 0.00001 0.00000 0.03428 0.03426 -1.21183 D6 0.77022 0.00003 0.00000 0.03347 0.03344 0.80366 D7 0.59422 0.00002 0.00000 -0.00764 -0.00769 0.58652 D8 -2.71797 0.00003 0.00000 -0.00590 -0.00592 -2.72389 D9 -2.95208 0.00002 0.00000 -0.00314 -0.00319 -2.95526 D10 0.01892 0.00003 0.00000 -0.00140 -0.00141 0.01750 D11 0.05064 -0.00004 0.00000 -0.04873 -0.04869 0.00195 D12 2.14644 -0.00012 0.00000 -0.05322 -0.05318 2.09326 D13 -2.10776 -0.00009 0.00000 -0.05112 -0.05093 -2.15869 D14 -2.03754 0.00002 0.00000 -0.05098 -0.05097 -2.08852 D15 0.05826 -0.00006 0.00000 -0.05547 -0.05546 0.00280 D16 2.08725 -0.00003 0.00000 -0.05337 -0.05321 2.03403 D17 2.21434 -0.00003 0.00000 -0.04989 -0.04995 2.16439 D18 -1.97304 -0.00010 0.00000 -0.05438 -0.05444 -2.02748 D19 0.05595 -0.00007 0.00000 -0.05228 -0.05219 0.00376 D20 0.62666 -0.00004 0.00000 -0.03738 -0.03758 0.58908 D21 -1.57024 0.00005 0.00000 -0.03763 -0.03752 -1.60776 D22 2.65290 -0.00002 0.00000 -0.03709 -0.03713 2.61577 D23 0.52302 0.00008 0.00000 0.03799 0.03796 0.56099 D24 -2.99809 0.00000 0.00000 0.03096 0.03096 -2.96713 D25 -1.58784 0.00012 0.00000 0.04124 0.04125 -1.54659 D26 1.17423 0.00004 0.00000 0.03421 0.03424 1.20848 D27 2.67880 0.00012 0.00000 0.04177 0.04174 2.72054 D28 -0.84231 0.00003 0.00000 0.03474 0.03473 -0.80758 D29 1.64632 -0.00014 0.00000 -0.04221 -0.04228 1.60404 D30 -0.54816 -0.00008 0.00000 -0.04335 -0.04316 -0.59131 D31 -2.57796 -0.00008 0.00000 -0.04086 -0.04078 -2.61874 D32 -0.57989 -0.00010 0.00000 -0.00910 -0.00905 -0.58894 D33 2.73221 -0.00007 0.00000 -0.00936 -0.00933 2.72288 D34 2.95537 -0.00001 0.00000 -0.00174 -0.00171 2.95366 D35 -0.01571 0.00002 0.00000 -0.00199 -0.00199 -0.01770 D36 0.00822 0.00003 0.00000 -0.00612 -0.00612 0.00210 D37 -2.96351 0.00000 0.00000 -0.00796 -0.00798 -2.97149 D38 2.97994 0.00000 0.00000 -0.00565 -0.00562 2.97431 D39 0.00821 -0.00002 0.00000 -0.00749 -0.00749 0.00072 D40 0.29632 0.00005 0.00000 0.05707 0.05705 0.35337 D41 -0.41283 0.00015 0.00000 0.06419 0.06425 -0.34858 D42 -0.00073 0.00005 0.00000 0.00884 0.00885 0.00813 D43 2.67940 0.00001 0.00000 0.01107 0.01109 2.69049 D44 -3.13110 0.00002 0.00000 0.00742 0.00742 -3.12368 D45 -0.45097 -0.00001 0.00000 0.00965 0.00965 -0.44132 D46 -0.00625 -0.00003 0.00000 -0.00450 -0.00450 -0.01075 D47 3.12646 -0.00001 0.00000 -0.00337 -0.00336 3.12310 D48 0.00699 -0.00005 0.00000 -0.00930 -0.00932 -0.00232 D49 2.66090 -0.00008 0.00000 -0.01804 -0.01804 2.64286 D50 -2.63705 0.00001 0.00000 -0.01483 -0.01491 -2.65196 D51 0.01686 -0.00003 0.00000 -0.02356 -0.02364 -0.00678 D52 2.47859 -0.00004 0.00000 -0.04345 -0.04349 2.43511 D53 -1.21996 -0.00010 0.00000 -0.03872 -0.03873 -1.25868 D54 -0.01110 0.00003 0.00000 0.00690 0.00690 -0.00420 D55 3.12070 0.00003 0.00000 0.00743 0.00741 3.12811 D56 -2.69679 0.00002 0.00000 0.01340 0.01345 -2.68334 D57 0.43501 0.00002 0.00000 0.01393 0.01396 0.44897 D58 1.29484 -0.00002 0.00000 -0.03781 -0.03797 1.25687 D59 -2.39477 0.00000 0.00000 -0.04643 -0.04659 -2.44136 D60 0.01062 0.00000 0.00000 -0.00132 -0.00132 0.00930 D61 -3.12322 0.00000 0.00000 -0.00174 -0.00172 -3.12494 Item Value Threshold Converged? Maximum Force 0.000809 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.103279 0.001800 NO RMS Displacement 0.028674 0.001200 NO Predicted change in Energy=-5.100197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300863 1.362468 0.300598 2 6 0 -2.407577 0.769669 -0.503209 3 6 0 -2.413423 -0.753812 -0.501019 4 6 0 -1.312686 -1.351821 0.306767 5 6 0 -0.845573 -0.692363 1.441374 6 6 0 -0.838255 0.704246 1.437713 7 1 0 -3.387128 -1.118265 -0.067821 8 1 0 -3.377232 1.142490 -0.068357 9 1 0 -2.366030 1.150882 -1.558096 10 1 0 -1.147282 2.448752 0.192152 11 1 0 -1.168782 -2.439968 0.203965 12 1 0 -0.346230 -1.247787 2.249678 13 1 0 -0.332600 1.258861 2.242603 14 1 0 -2.370853 -1.138609 -1.554708 15 6 0 1.454557 -1.150707 -0.260036 16 6 0 0.260434 -0.707249 -1.030665 17 6 0 0.269327 0.701278 -1.030363 18 6 0 1.467597 1.128771 -0.256488 19 8 0 2.152416 -0.015515 0.197833 20 1 0 -0.172179 -1.348249 -1.802852 21 1 0 -0.149704 1.348658 -1.804792 22 8 0 1.958136 2.205587 0.042901 23 8 0 1.934203 -2.233768 0.034531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490749 0.000000 3 C 2.521710 1.523494 0.000000 4 C 2.714322 2.521026 1.490556 0.000000 5 C 2.393949 2.891159 2.496962 1.392987 0.000000 6 C 1.392944 2.496844 2.892364 2.394063 1.396633 7 H 3.262250 2.171031 1.126316 2.120891 2.986397 8 H 2.120337 1.126199 2.170734 3.259549 3.472070 9 H 2.152695 1.122424 2.178880 3.294052 3.834862 10 H 1.102434 2.211603 3.512835 3.805897 3.393846 11 H 3.805956 3.512332 2.211166 1.102424 2.165587 12 H 3.394653 3.987188 3.476151 2.172501 1.100542 13 H 2.172476 3.476251 3.988501 3.394656 2.170803 14 H 3.292784 2.179110 1.122561 2.151806 3.391478 15 C 3.771300 4.320076 3.895750 2.831846 2.897495 16 C 2.914385 3.094798 2.726207 2.163078 2.708219 17 C 2.161973 2.729173 3.097522 2.916488 3.048725 18 C 2.833607 3.899589 4.320443 3.768364 3.398532 19 O 3.719480 4.679904 4.677645 3.715442 3.315487 20 H 3.611982 3.342401 2.659191 2.398179 3.377669 21 H 2.399589 2.669707 3.353301 3.619917 3.897127 22 O 3.376141 4.628125 5.307015 4.839737 4.267859 23 O 4.844518 5.306680 4.623736 3.375534 3.475959 6 7 8 9 10 6 C 0.000000 7 H 3.476339 0.000000 8 H 2.984411 2.260776 0.000000 9 H 3.392411 2.900446 1.800534 0.000000 10 H 2.165692 4.219965 2.597472 2.496634 0.000000 11 H 3.393739 2.596503 4.217276 4.175220 4.888782 12 H 2.170670 3.825525 4.502631 4.932783 4.305752 13 H 1.100515 4.507653 3.824116 4.311823 2.506771 14 H 3.834000 1.801128 2.902663 2.289498 4.173464 15 C 3.402968 4.845608 5.351793 4.645337 4.464319 16 C 3.048332 3.794827 4.192873 3.260237 3.665691 17 C 2.705208 4.196056 3.797041 2.725024 2.560272 18 C 2.892661 5.352861 4.848499 4.048625 2.963312 19 O 3.316545 5.654483 5.655868 4.985992 4.118331 20 H 3.893283 3.660481 4.414138 3.334447 4.398645 21 H 3.376864 4.425347 3.670784 2.238767 2.488605 22 O 3.466890 6.295402 5.441388 4.730117 3.118497 23 O 4.276373 5.437958 6.294525 5.699502 5.607708 11 12 13 14 15 11 H 0.000000 12 H 2.506557 0.000000 13 H 4.305413 2.506695 0.000000 14 H 2.496286 4.310959 4.931725 0.000000 15 C 2.959628 3.090457 3.906808 4.038575 0.000000 16 C 2.563061 3.379478 3.864138 2.717419 1.488776 17 C 3.668671 3.864768 3.374244 3.260471 2.329811 18 C 4.460763 3.901136 3.082707 4.643284 2.279518 19 O 4.111978 3.460028 3.461274 4.979227 1.409011 20 H 2.492464 4.057509 4.815440 2.222541 2.250683 21 H 4.407642 4.818597 4.052521 3.344031 3.347648 22 O 5.602207 4.701676 3.313977 5.698784 3.407355 23 O 3.114440 3.328574 4.713007 4.717898 1.220595 16 17 18 19 20 16 C 0.000000 17 C 1.408555 0.000000 18 C 2.329713 1.489121 0.000000 19 O 2.359512 2.359720 1.408820 0.000000 20 H 1.092844 2.234329 3.348990 3.344049 0.000000 21 H 2.234779 1.092899 2.249724 3.342339 2.697001 22 O 3.538269 2.503381 1.220571 2.234959 4.535944 23 O 2.503279 3.538404 3.407211 2.234935 2.932058 21 22 23 21 H 0.000000 22 O 2.931090 0.000000 23 O 4.534265 4.439427 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306264 -1.357849 0.291576 2 6 0 2.403124 -0.757243 -0.519907 3 6 0 2.400125 0.766241 -0.515106 4 6 0 1.302345 1.356449 0.302385 5 6 0 0.848058 0.692353 1.439491 6 6 0 0.848836 -0.704267 1.433453 7 1 0 3.375086 1.135629 -0.088972 8 1 0 3.378338 -1.125141 -0.093372 9 1 0 2.355461 -1.136900 -1.575096 10 1 0 1.158153 -2.444824 0.182451 11 1 0 1.151306 2.443911 0.202618 12 1 0 0.351896 1.243483 2.252678 13 1 0 0.352792 -1.263186 2.241340 14 1 0 2.346991 1.152571 -1.567754 15 6 0 -1.468074 1.140165 -0.242910 16 6 0 -0.277518 0.704986 -1.023712 17 6 0 -0.278215 -0.703567 -1.025796 18 6 0 -1.467824 -1.139353 -0.243234 19 8 0 -2.155676 0.000148 0.218473 20 1 0 0.145243 1.349808 -1.798170 21 1 0 0.138442 -1.347177 -1.804636 22 8 0 -1.949709 -2.219517 0.058139 23 8 0 -1.951669 2.219910 0.057322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576830 0.8574653 0.6505850 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5729890084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005458 -0.000558 0.000730 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515006677434E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9989 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 -0.000025920 0.000125708 -0.000376190 2 6 -0.000030792 -0.000251243 0.000100321 3 6 -0.000040595 0.000341548 0.000043530 4 6 -0.000142393 -0.000141613 -0.000046612 5 6 0.000137326 -0.000547897 -0.000019890 6 6 -0.000086983 0.000486790 0.000120427 7 1 0.000127572 0.000126147 -0.000049842 8 1 0.000020471 -0.000088918 0.000000629 9 1 0.000131906 -0.000028756 0.000041017 10 1 -0.000004562 -0.000044423 0.000001960 11 1 0.000077276 0.000040910 -0.000036268 12 1 0.000025334 -0.000136234 0.000021628 13 1 0.000021385 0.000135668 0.000046036 14 1 -0.000068190 0.000070306 0.000077560 15 6 0.000037209 -0.000037344 0.000204380 16 6 -0.000244174 -0.000003566 -0.000163228 17 6 -0.000178975 0.000012143 -0.000084424 18 6 -0.000021930 0.000009008 0.000121934 19 8 0.000282835 -0.000029561 0.000112226 20 1 0.000125808 -0.000090258 -0.000100060 21 1 -0.000167174 0.000010226 0.000015064 22 8 0.000042727 -0.000038374 -0.000018967 23 8 -0.000018160 0.000079735 -0.000011232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547897 RMS 0.000145223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000697717 RMS 0.000098963 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 7 8 12 13 15 16 17 18 19 20 21 25 26 27 29 30 32 33 34 35 36 38 39 40 41 43 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 --- -0.06149 0.00117 0.00389 0.00728 0.01015 Eigenvalues --- 0.01104 0.01356 0.01634 0.01918 0.02098 Eigenvalues --- 0.02245 0.02617 0.02740 0.02974 0.03427 Eigenvalues --- 0.03963 0.04396 0.04503 0.04888 0.05431 Eigenvalues --- 0.05698 0.07194 0.07522 0.08216 0.08447 Eigenvalues --- 0.11913 0.12243 0.14162 0.14480 0.14708 Eigenvalues --- 0.15704 0.15845 0.16496 0.20122 0.21248 Eigenvalues --- 0.21837 0.24883 0.24941 0.25532 0.25984 Eigenvalues --- 0.30533 0.30940 0.31069 0.31350 0.31681 Eigenvalues --- 0.32256 0.33413 0.33464 0.33516 0.33633 Eigenvalues --- 0.33939 0.34806 0.35876 0.38349 0.41014 Eigenvalues --- 0.42978 0.43691 0.47918 0.49797 0.60004 Eigenvalues --- 0.65386 0.95797 1.08366 Eigenvectors required to have negative eigenvalues: R4 R13 D49 D50 D7 1 -0.55846 -0.54509 -0.14432 0.13698 0.13156 D1 D32 D56 D8 D33 1 -0.13009 -0.12940 0.12762 0.12735 -0.12648 RFO step: Lambda0=6.814001018D-08 Lambda=-8.43007902D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00324138 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81711 -0.00014 0.00000 -0.00046 -0.00046 2.81664 R2 2.63228 0.00017 0.00000 0.00019 0.00019 2.63247 R3 2.08330 -0.00004 0.00000 -0.00014 -0.00014 2.08316 R4 4.08554 -0.00011 0.00000 0.00068 0.00068 4.08622 R5 2.87899 -0.00035 0.00000 -0.00106 -0.00107 2.87792 R6 2.12821 -0.00005 0.00000 -0.00019 -0.00019 2.12802 R7 2.12107 -0.00005 0.00000 0.00000 0.00000 2.12107 R8 2.81674 0.00000 0.00000 -0.00005 -0.00005 2.81670 R9 2.12843 -0.00017 0.00000 -0.00039 -0.00039 2.12804 R10 2.12133 -0.00002 0.00000 -0.00026 -0.00026 2.12107 R11 2.63236 0.00004 0.00000 0.00014 0.00014 2.63251 R12 2.08328 -0.00003 0.00000 -0.00010 -0.00010 2.08318 R13 4.08762 -0.00012 0.00000 -0.00124 -0.00124 4.08639 R14 2.63925 0.00070 0.00000 0.00121 0.00121 2.64046 R15 2.07972 0.00010 0.00000 0.00018 0.00018 2.07991 R16 2.07967 0.00011 0.00000 0.00023 0.00023 2.07990 R17 4.23066 -0.00007 0.00000 -0.01294 -0.01294 4.21771 R18 4.19999 0.00010 0.00000 0.01747 0.01747 4.21746 R19 2.81338 0.00024 0.00000 0.00085 0.00085 2.81423 R20 2.66264 0.00004 0.00000 -0.00009 -0.00009 2.66256 R21 2.30659 -0.00008 0.00000 -0.00006 -0.00006 2.30653 R22 2.66178 -0.00001 0.00000 -0.00012 -0.00011 2.66167 R23 2.06518 0.00003 0.00000 0.00017 0.00017 2.06534 R24 2.81403 0.00023 0.00000 0.00023 0.00023 2.81426 R25 2.06528 0.00004 0.00000 0.00005 0.00005 2.06533 R26 2.66228 0.00009 0.00000 0.00026 0.00026 2.66255 R27 2.30655 -0.00002 0.00000 -0.00001 -0.00001 2.30654 A1 2.09303 -0.00004 0.00000 0.00002 0.00002 2.09304 A2 2.02886 0.00003 0.00000 0.00019 0.00019 2.02904 A3 2.09400 0.00001 0.00000 -0.00008 -0.00008 2.09391 A4 1.98201 0.00014 0.00000 0.00000 0.00000 1.98201 A5 1.87482 0.00000 0.00000 0.00066 0.00066 1.87547 A6 1.92220 -0.00009 0.00000 -0.00091 -0.00090 1.92130 A7 1.90412 -0.00007 0.00000 -0.00031 -0.00031 1.90380 A8 1.91891 -0.00004 0.00000 -0.00003 -0.00003 1.91888 A9 1.85702 0.00006 0.00000 0.00066 0.00066 1.85768 A10 1.98138 0.00015 0.00000 0.00064 0.00064 1.98202 A11 1.90440 -0.00008 0.00000 -0.00060 -0.00060 1.90379 A12 1.91908 -0.00006 0.00000 -0.00024 -0.00025 1.91884 A13 1.87565 0.00000 0.00000 -0.00016 -0.00016 1.87549 A14 1.92107 -0.00006 0.00000 0.00018 0.00018 1.92125 A15 1.85760 0.00004 0.00000 0.00015 0.00015 1.85775 A16 2.09337 -0.00003 0.00000 -0.00034 -0.00035 2.09303 A17 2.02847 0.00007 0.00000 0.00059 0.00059 2.02906 A18 2.09378 -0.00002 0.00000 0.00018 0.00018 2.09396 A19 2.06352 -0.00011 0.00000 -0.00027 -0.00028 2.06324 A20 2.10767 -0.00005 0.00000 -0.00047 -0.00047 2.10720 A21 2.09928 0.00017 0.00000 0.00084 0.00084 2.10012 A22 2.06341 -0.00008 0.00000 -0.00015 -0.00015 2.06326 A23 2.10773 -0.00006 0.00000 -0.00056 -0.00056 2.10717 A24 2.09953 0.00014 0.00000 0.00057 0.00057 2.10011 A25 1.74184 -0.00002 0.00000 0.00248 0.00248 1.74432 A26 1.74634 0.00007 0.00000 -0.00197 -0.00197 1.74437 A27 1.90232 0.00012 0.00000 0.00042 0.00042 1.90274 A28 2.35239 -0.00004 0.00000 -0.00034 -0.00034 2.35205 A29 2.02844 -0.00008 0.00000 -0.00008 -0.00008 2.02836 A30 1.86783 -0.00004 0.00000 -0.00035 -0.00035 1.86748 A31 2.10429 0.00006 0.00000 -0.00095 -0.00095 2.10334 A32 2.20084 0.00000 0.00000 0.00083 0.00083 2.20167 A33 1.86739 -0.00006 0.00000 0.00007 0.00007 1.86746 A34 2.20157 -0.00003 0.00000 0.00013 0.00013 2.20170 A35 2.10218 0.00009 0.00000 0.00111 0.00111 2.10328 A36 1.90241 0.00012 0.00000 0.00033 0.00033 1.90274 A37 2.35200 -0.00002 0.00000 0.00003 0.00003 2.35203 A38 2.02874 -0.00011 0.00000 -0.00037 -0.00037 2.02837 A39 1.88477 -0.00015 0.00000 -0.00045 -0.00045 1.88431 A40 1.83112 -0.00019 0.00000 -0.00554 -0.00554 1.82558 A41 1.82261 -0.00004 0.00000 0.00284 0.00284 1.82545 D1 -0.56304 -0.00002 0.00000 0.00087 0.00087 -0.56217 D2 1.54400 -0.00002 0.00000 0.00093 0.00093 1.54493 D3 -2.72369 -0.00001 0.00000 0.00161 0.00161 -2.72208 D4 2.96432 -0.00002 0.00000 0.00056 0.00056 2.96488 D5 -1.21183 -0.00002 0.00000 0.00063 0.00063 -1.21120 D6 0.80366 0.00000 0.00000 0.00130 0.00131 0.80497 D7 0.58652 -0.00002 0.00000 0.00128 0.00128 0.58780 D8 -2.72389 0.00000 0.00000 0.00043 0.00043 -2.72346 D9 -2.95526 -0.00002 0.00000 0.00166 0.00166 -2.95360 D10 0.01750 -0.00001 0.00000 0.00081 0.00081 0.01831 D11 0.00195 0.00001 0.00000 -0.00199 -0.00199 -0.00004 D12 2.09326 0.00005 0.00000 -0.00220 -0.00220 2.09106 D13 -2.15869 0.00002 0.00000 -0.00251 -0.00251 -2.16120 D14 -2.08852 -0.00003 0.00000 -0.00260 -0.00260 -2.09112 D15 0.00280 0.00001 0.00000 -0.00282 -0.00282 -0.00002 D16 2.03403 -0.00002 0.00000 -0.00312 -0.00312 2.03091 D17 2.16439 -0.00003 0.00000 -0.00321 -0.00321 2.16119 D18 -2.02748 0.00000 0.00000 -0.00342 -0.00342 -2.03090 D19 0.00376 -0.00003 0.00000 -0.00372 -0.00372 0.00003 D20 0.58908 0.00005 0.00000 0.00080 0.00080 0.58988 D21 -1.60776 -0.00003 0.00000 0.00147 0.00147 -1.60629 D22 2.61577 0.00004 0.00000 0.00148 0.00148 2.61725 D23 0.56099 0.00000 0.00000 0.00120 0.00120 0.56218 D24 -2.96713 0.00006 0.00000 0.00241 0.00241 -2.96472 D25 -1.54659 0.00001 0.00000 0.00167 0.00167 -1.54492 D26 1.20848 0.00006 0.00000 0.00288 0.00288 1.21135 D27 2.72054 0.00000 0.00000 0.00149 0.00148 2.72202 D28 -0.80758 0.00005 0.00000 0.00270 0.00269 -0.80488 D29 1.60404 0.00011 0.00000 0.00211 0.00210 1.60615 D30 -0.59131 0.00000 0.00000 0.00133 0.00133 -0.58999 D31 -2.61874 0.00001 0.00000 0.00135 0.00135 -2.61739 D32 -0.58894 0.00011 0.00000 0.00127 0.00127 -0.58767 D33 2.72288 0.00004 0.00000 0.00058 0.00058 2.72346 D34 2.95366 0.00004 0.00000 -0.00007 -0.00007 2.95359 D35 -0.01770 -0.00003 0.00000 -0.00076 -0.00076 -0.01846 D36 0.00210 -0.00005 0.00000 -0.00219 -0.00219 -0.00009 D37 -2.97149 -0.00004 0.00000 -0.00123 -0.00123 -2.97272 D38 2.97431 0.00000 0.00000 -0.00164 -0.00164 2.97268 D39 0.00072 0.00001 0.00000 -0.00068 -0.00068 0.00005 D40 0.35337 0.00009 0.00000 -0.00189 -0.00190 0.35148 D41 -0.34858 0.00001 0.00000 -0.00277 -0.00277 -0.35135 D42 0.00813 -0.00005 0.00000 -0.00249 -0.00249 0.00563 D43 2.69049 -0.00001 0.00000 -0.00313 -0.00313 2.68736 D44 -3.12368 -0.00002 0.00000 -0.00212 -0.00212 -3.12580 D45 -0.44132 0.00003 0.00000 -0.00276 -0.00276 -0.44407 D46 -0.01075 0.00004 0.00000 0.00159 0.00159 -0.00916 D47 3.12310 0.00002 0.00000 0.00130 0.00130 3.12439 D48 -0.00232 0.00004 0.00000 0.00232 0.00232 0.00000 D49 2.64286 0.00008 0.00000 0.00533 0.00532 2.64818 D50 -2.65196 -0.00003 0.00000 0.00363 0.00364 -2.64832 D51 -0.00678 0.00002 0.00000 0.00664 0.00664 -0.00015 D52 2.43511 -0.00004 0.00000 0.00171 0.00171 2.43681 D53 -1.25868 0.00001 0.00000 0.00048 0.00048 -1.25821 D54 -0.00420 -0.00001 0.00000 -0.00143 -0.00143 -0.00564 D55 3.12811 -0.00003 0.00000 -0.00230 -0.00230 3.12581 D56 -2.68334 -0.00002 0.00000 -0.00392 -0.00392 -2.68726 D57 0.44897 -0.00004 0.00000 -0.00478 -0.00479 0.44419 D58 1.25687 0.00004 0.00000 0.00133 0.00133 1.25820 D59 -2.44136 0.00004 0.00000 0.00438 0.00438 -2.43698 D60 0.00930 -0.00002 0.00000 -0.00014 -0.00014 0.00916 D61 -3.12494 -0.00001 0.00000 0.00055 0.00054 -3.12440 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.015987 0.001800 NO RMS Displacement 0.003240 0.001200 NO Predicted change in Energy=-4.180645D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299820 1.362025 0.301530 2 6 0 -2.406817 0.770791 -0.502586 3 6 0 -2.414363 -0.752118 -0.500825 4 6 0 -1.313222 -1.352460 0.304632 5 6 0 -0.844321 -0.694838 1.439659 6 6 0 -0.837481 0.702415 1.438070 7 1 0 -3.387648 -1.114897 -0.065819 8 1 0 -3.376450 1.144210 -0.068457 9 1 0 -2.363301 1.152211 -1.557317 10 1 0 -1.145204 2.448175 0.193988 11 1 0 -1.169277 -2.440325 0.199482 12 1 0 -0.344076 -1.252141 2.246243 13 1 0 -0.331755 1.256615 2.243370 14 1 0 -2.374605 -1.136348 -1.554684 15 6 0 1.454299 -1.149101 -0.255840 16 6 0 0.261174 -0.708664 -1.030612 17 6 0 0.268135 0.699813 -1.032140 18 6 0 1.465584 1.130088 -0.258303 19 8 0 2.151205 -0.012433 0.199668 20 1 0 -0.167224 -1.352064 -1.803278 21 1 0 -0.153769 1.345753 -1.806250 22 8 0 1.955585 2.207944 0.038188 23 8 0 1.933621 -2.231102 0.042991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490504 0.000000 3 C 2.521027 1.522928 0.000000 4 C 2.714520 2.521061 1.490531 0.000000 5 C 2.394473 2.891674 2.496756 1.393062 0.000000 6 C 1.393042 2.496725 2.891632 2.394478 1.397271 7 H 3.260232 2.169934 1.126110 2.120593 2.985202 8 H 2.120548 1.126099 2.169934 3.260287 3.473931 9 H 2.151819 1.122423 2.178360 3.292856 3.834157 10 H 1.102358 2.211447 3.512179 3.805956 3.394224 11 H 3.805958 3.512217 2.211496 1.102373 2.165724 12 H 3.395470 3.987883 3.475988 2.172363 1.100640 13 H 2.172327 3.475943 3.987840 3.395476 2.171830 14 H 3.292804 2.178331 1.122423 2.151812 3.391577 15 C 3.768499 4.319153 3.896685 2.831017 2.892183 16 C 2.915314 3.096090 2.727831 2.162423 2.706390 17 C 2.162332 2.727789 3.096158 2.915386 3.048344 18 C 2.831019 3.896698 4.319202 3.768515 3.398395 19 O 3.716058 4.677838 4.677845 3.716039 3.313070 20 H 3.616527 3.348744 2.665699 2.399290 3.377432 21 H 2.399257 2.665773 3.348952 3.616699 3.895742 22 O 3.373809 4.624759 5.305558 4.840720 4.269630 23 O 4.840718 5.305509 4.624727 3.373790 3.468105 6 7 8 9 10 6 C 0.000000 7 H 3.473854 0.000000 8 H 2.985159 2.259137 0.000000 9 H 3.391576 2.900626 1.800900 0.000000 10 H 2.165667 4.218001 2.597625 2.496067 0.000000 11 H 3.394260 2.597752 4.218092 4.173530 4.888562 12 H 2.171838 3.824631 4.505067 4.932063 4.306494 13 H 1.100638 4.504987 3.824572 4.310835 2.506288 14 H 3.834107 1.800954 2.900605 2.288588 4.173497 15 C 3.398485 4.845795 5.350750 4.643700 4.460959 16 C 3.048373 3.796018 4.194186 3.260084 3.666494 17 C 2.706350 4.194246 3.795942 2.721200 2.560798 18 C 2.892178 5.350782 4.845775 4.043302 2.959415 19 O 3.313140 5.653743 5.653732 4.982385 4.113507 20 H 3.895698 3.666898 4.420421 3.339857 4.403105 21 H 3.377419 4.420619 3.666908 2.231918 2.489825 22 O 3.468069 6.293030 5.438152 4.723662 3.113981 23 O 4.269752 5.438168 6.293013 5.698363 5.603357 11 12 13 14 15 11 H 0.000000 12 H 2.506385 0.000000 13 H 4.306540 2.508788 0.000000 14 H 2.496051 4.310858 4.932010 0.000000 15 C 2.959346 3.083048 3.901732 4.043224 0.000000 16 C 2.560853 3.376310 3.864304 2.721194 1.489228 17 C 3.666539 3.864287 3.376220 3.260155 2.329830 18 C 4.460931 3.901619 3.082986 4.643747 2.279218 19 O 4.113425 3.457134 3.457208 4.982358 1.408965 20 H 2.489873 4.054612 4.817430 2.231784 2.250576 21 H 4.403249 4.817465 4.054509 3.340093 3.348724 22 O 5.603319 4.704905 3.316591 5.698427 3.406977 23 O 3.113879 3.316713 4.705079 4.723544 1.220565 16 17 18 19 20 16 C 0.000000 17 C 1.408495 0.000000 18 C 2.329822 1.489243 0.000000 19 O 2.360200 2.360212 1.408960 0.000000 20 H 1.092932 2.234813 3.348744 3.343878 0.000000 21 H 2.234821 1.092927 2.250546 3.343843 2.697852 22 O 3.538356 2.503507 1.220566 2.234819 4.535523 23 O 2.503502 3.538364 3.406969 2.234812 2.931718 21 22 23 21 H 0.000000 22 O 2.931672 0.000000 23 O 4.535503 4.439104 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303497 -1.357251 0.296868 2 6 0 2.401731 -0.761430 -0.515831 3 6 0 2.401748 0.761499 -0.515733 4 6 0 1.303479 1.357269 0.297007 5 6 0 0.846028 0.698576 1.436079 6 6 0 0.846097 -0.698695 1.436015 7 1 0 3.376334 1.129561 -0.088139 8 1 0 3.376304 -1.129576 -0.088309 9 1 0 2.352508 -1.144211 -1.569818 10 1 0 1.153491 -2.444269 0.191591 11 1 0 1.153395 2.444293 0.191748 12 1 0 0.348853 1.254279 2.245658 13 1 0 0.348935 -1.254509 2.245524 14 1 0 2.352497 1.144377 -1.569683 15 6 0 -1.466967 1.139617 -0.243285 16 6 0 -0.277288 0.704239 -1.026172 17 6 0 -0.277285 -0.704256 -1.026162 18 6 0 -1.466983 -1.139601 -0.243259 19 8 0 -2.154937 0.000015 0.218436 20 1 0 0.142342 1.348905 -1.802585 21 1 0 0.142225 -1.348947 -1.802611 22 8 0 -1.949491 -2.219542 0.057895 23 8 0 -1.949476 2.219561 0.057851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578180 0.8580971 0.6509539 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6229817717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000964 0.000227 0.000249 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047953791E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9989 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 0.000007512 0.000011489 0.000011359 2 6 -0.000008067 0.000010964 -0.000010204 3 6 0.000005285 -0.000021044 -0.000002340 4 6 0.000009354 0.000006595 0.000017569 5 6 -0.000010474 0.000016538 -0.000008234 6 6 0.000014295 -0.000033703 0.000008966 7 1 -0.000002049 -0.000003040 0.000001659 8 1 -0.000011514 0.000002932 0.000006839 9 1 0.000000245 0.000004660 -0.000008239 10 1 0.000003771 0.000007290 -0.000000151 11 1 0.000000228 0.000006098 0.000003898 12 1 -0.000003942 0.000002719 -0.000006887 13 1 -0.000004872 -0.000002298 -0.000002085 14 1 -0.000005825 -0.000008195 -0.000006309 15 6 -0.000000451 0.000003463 -0.000002982 16 6 0.000000399 0.000007324 -0.000000357 17 6 0.000014840 -0.000009388 0.000003597 18 6 -0.000002122 0.000000612 -0.000002060 19 8 -0.000011944 0.000001248 -0.000005255 20 1 0.000005553 -0.000001040 0.000002786 21 1 -0.000000970 0.000001935 -0.000000952 22 8 0.000000051 0.000005934 -0.000000738 23 8 0.000000697 -0.000011094 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033703 RMS 0.000008371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027331 RMS 0.000005771 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 7 8 12 13 15 16 17 18 19 20 21 25 26 27 29 30 32 33 34 35 36 38 39 40 41 43 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 --- -0.06000 0.00110 0.00371 0.00724 0.00997 Eigenvalues --- 0.01098 0.01333 0.01593 0.01895 0.02088 Eigenvalues --- 0.02212 0.02600 0.02760 0.02984 0.03430 Eigenvalues --- 0.03960 0.04365 0.04482 0.04886 0.05425 Eigenvalues --- 0.05666 0.07196 0.07528 0.08223 0.08435 Eigenvalues --- 0.11838 0.12216 0.14121 0.14480 0.14707 Eigenvalues --- 0.15704 0.15844 0.16497 0.20127 0.21256 Eigenvalues --- 0.21839 0.24885 0.24940 0.25534 0.25995 Eigenvalues --- 0.30562 0.30945 0.31073 0.31352 0.31720 Eigenvalues --- 0.32311 0.33419 0.33465 0.33520 0.33642 Eigenvalues --- 0.33952 0.34866 0.35995 0.38431 0.41082 Eigenvalues --- 0.42977 0.43735 0.47993 0.49857 0.60070 Eigenvalues --- 0.65828 0.95798 1.08543 Eigenvectors required to have negative eigenvalues: R4 R13 D49 D50 D7 1 -0.56032 -0.54219 -0.14653 0.13568 0.13255 D56 D1 D57 D32 D33 1 0.13208 -0.13123 0.12860 -0.12785 -0.12704 RFO step: Lambda0=5.162791028D-11 Lambda=-1.86364199D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008938 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81664 0.00002 0.00000 0.00008 0.00008 2.81672 R2 2.63247 0.00001 0.00000 0.00001 0.00001 2.63248 R3 2.08316 0.00001 0.00000 0.00002 0.00002 2.08318 R4 4.08622 0.00000 0.00000 0.00017 0.00017 4.08638 R5 2.87792 0.00002 0.00000 0.00008 0.00008 2.87800 R6 2.12802 0.00001 0.00000 0.00004 0.00004 2.12806 R7 2.12107 0.00001 0.00000 0.00002 0.00002 2.12109 R8 2.81670 0.00000 0.00000 0.00001 0.00001 2.81670 R9 2.12804 0.00000 0.00000 0.00002 0.00002 2.12806 R10 2.12107 0.00001 0.00000 0.00002 0.00002 2.12109 R11 2.63251 -0.00002 0.00000 -0.00002 -0.00002 2.63248 R12 2.08318 -0.00001 0.00000 -0.00002 -0.00002 2.08317 R13 4.08639 0.00000 0.00000 -0.00016 -0.00016 4.08623 R14 2.64046 -0.00003 0.00000 -0.00007 -0.00007 2.64039 R15 2.07991 -0.00001 0.00000 -0.00002 -0.00002 2.07988 R16 2.07990 0.00000 0.00000 -0.00002 -0.00002 2.07989 R17 4.21771 0.00000 0.00000 -0.00022 -0.00022 4.21749 R18 4.21746 0.00000 0.00000 0.00063 0.00063 4.21809 R19 2.81423 -0.00001 0.00000 0.00000 0.00000 2.81423 R20 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R21 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R22 2.66167 0.00000 0.00000 0.00000 0.00000 2.66167 R23 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R24 2.81426 -0.00001 0.00000 -0.00004 -0.00004 2.81422 R25 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R26 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R27 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 A1 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A2 2.02904 0.00000 0.00000 0.00003 0.00003 2.02907 A3 2.09391 0.00000 0.00000 0.00000 0.00000 2.09392 A4 1.98201 -0.00001 0.00000 -0.00002 -0.00002 1.98199 A5 1.87547 0.00000 0.00000 0.00000 0.00000 1.87548 A6 1.92130 0.00000 0.00000 0.00001 0.00001 1.92130 A7 1.90380 0.00000 0.00000 -0.00003 -0.00003 1.90377 A8 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A9 1.85768 0.00000 0.00000 0.00002 0.00002 1.85770 A10 1.98202 -0.00001 0.00000 -0.00003 -0.00003 1.98199 A11 1.90379 0.00000 0.00000 -0.00002 -0.00002 1.90378 A12 1.91884 0.00000 0.00000 0.00007 0.00007 1.91891 A13 1.87549 0.00000 0.00000 -0.00005 -0.00005 1.87544 A14 1.92125 0.00000 0.00000 0.00005 0.00005 1.92131 A15 1.85775 0.00000 0.00000 -0.00003 -0.00003 1.85771 A16 2.09303 0.00001 0.00000 -0.00002 -0.00002 2.09301 A17 2.02906 0.00000 0.00000 0.00000 0.00000 2.02906 A18 2.09396 -0.00001 0.00000 -0.00003 -0.00003 2.09392 A19 2.06324 0.00001 0.00000 0.00002 0.00002 2.06327 A20 2.10720 -0.00001 0.00000 -0.00002 -0.00002 2.10717 A21 2.10012 0.00000 0.00000 -0.00001 -0.00001 2.10011 A22 2.06326 0.00000 0.00000 0.00001 0.00001 2.06327 A23 2.10717 0.00000 0.00000 0.00001 0.00001 2.10718 A24 2.10011 0.00000 0.00000 0.00001 0.00001 2.10011 A25 1.74432 0.00000 0.00000 0.00002 0.00002 1.74434 A26 1.74437 0.00000 0.00000 -0.00016 -0.00016 1.74421 A27 1.90274 -0.00001 0.00000 -0.00002 -0.00002 1.90272 A28 2.35205 0.00000 0.00000 -0.00001 -0.00001 2.35204 A29 2.02836 0.00001 0.00000 0.00004 0.00004 2.02839 A30 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86747 A31 2.10334 -0.00001 0.00000 -0.00008 -0.00008 2.10326 A32 2.20167 0.00001 0.00000 0.00001 0.00001 2.20168 A33 1.86746 0.00000 0.00000 0.00003 0.00003 1.86749 A34 2.20170 0.00000 0.00000 0.00001 0.00001 2.20171 A35 2.10328 -0.00001 0.00000 0.00002 0.00002 2.10331 A36 1.90274 -0.00001 0.00000 -0.00003 -0.00003 1.90271 A37 2.35203 0.00000 0.00000 0.00000 0.00000 2.35204 A38 2.02837 0.00001 0.00000 0.00002 0.00002 2.02840 A39 1.88431 0.00001 0.00000 0.00003 0.00003 1.88434 A40 1.82558 0.00000 0.00000 -0.00013 -0.00013 1.82545 A41 1.82545 0.00000 0.00000 0.00013 0.00013 1.82558 D1 -0.56217 0.00000 0.00000 0.00005 0.00005 -0.56211 D2 1.54493 0.00000 0.00000 0.00000 0.00000 1.54494 D3 -2.72208 0.00000 0.00000 0.00003 0.00003 -2.72205 D4 2.96488 0.00000 0.00000 -0.00004 -0.00004 2.96484 D5 -1.21120 0.00000 0.00000 -0.00009 -0.00009 -1.21129 D6 0.80497 0.00000 0.00000 -0.00006 -0.00006 0.80491 D7 0.58780 0.00000 0.00000 -0.00007 -0.00007 0.58773 D8 -2.72346 0.00000 0.00000 0.00008 0.00008 -2.72338 D9 -2.95360 0.00000 0.00000 0.00003 0.00003 -2.95357 D10 0.01831 0.00000 0.00000 0.00018 0.00018 0.01850 D11 -0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00011 D12 2.09106 0.00000 0.00000 -0.00016 -0.00016 2.09089 D13 -2.16120 0.00000 0.00000 -0.00017 -0.00017 -2.16137 D14 -2.09112 0.00000 0.00000 -0.00004 -0.00004 -2.09116 D15 -0.00002 0.00000 0.00000 -0.00013 -0.00013 -0.00015 D16 2.03091 0.00000 0.00000 -0.00014 -0.00014 2.03077 D17 2.16119 0.00000 0.00000 -0.00005 -0.00005 2.16114 D18 -2.03090 0.00000 0.00000 -0.00015 -0.00015 -2.03104 D19 0.00003 0.00000 0.00000 -0.00016 -0.00016 -0.00012 D20 0.58988 0.00000 0.00000 0.00008 0.00008 0.58996 D21 -1.60629 0.00000 0.00000 0.00008 0.00008 -1.60621 D22 2.61725 0.00000 0.00000 0.00009 0.00009 2.61735 D23 0.56218 0.00000 0.00000 0.00012 0.00012 0.56230 D24 -2.96472 0.00000 0.00000 -0.00005 -0.00005 -2.96477 D25 -1.54492 0.00000 0.00000 0.00020 0.00020 -1.54473 D26 1.21135 0.00000 0.00000 0.00003 0.00003 1.21139 D27 2.72202 0.00000 0.00000 0.00023 0.00023 2.72226 D28 -0.80488 0.00000 0.00000 0.00007 0.00007 -0.80482 D29 1.60615 0.00000 0.00000 0.00004 0.00004 1.60618 D30 -0.58999 0.00000 0.00000 -0.00001 -0.00001 -0.59000 D31 -2.61739 0.00000 0.00000 0.00003 0.00003 -2.61736 D32 -0.58767 -0.00001 0.00000 -0.00016 -0.00016 -0.58784 D33 2.72346 0.00000 0.00000 -0.00009 -0.00009 2.72337 D34 2.95359 0.00000 0.00000 0.00000 0.00000 2.95359 D35 -0.01846 0.00000 0.00000 0.00008 0.00008 -0.01839 D36 -0.00009 0.00000 0.00000 0.00012 0.00012 0.00003 D37 -2.97272 0.00000 0.00000 -0.00003 -0.00003 -2.97276 D38 2.97268 0.00000 0.00000 0.00004 0.00004 2.97272 D39 0.00005 0.00000 0.00000 -0.00011 -0.00011 -0.00006 D40 0.35148 0.00000 0.00000 -0.00009 -0.00009 0.35139 D41 -0.35135 0.00000 0.00000 0.00004 0.00004 -0.35131 D42 0.00563 0.00000 0.00000 0.00007 0.00007 0.00571 D43 2.68736 0.00000 0.00000 -0.00008 -0.00008 2.68729 D44 -3.12580 0.00000 0.00000 0.00007 0.00007 -3.12573 D45 -0.44407 0.00000 0.00000 -0.00008 -0.00008 -0.44415 D46 -0.00916 0.00000 0.00000 -0.00010 -0.00010 -0.00927 D47 3.12439 0.00000 0.00000 -0.00010 -0.00010 3.12429 D48 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D49 2.64818 0.00000 0.00000 0.00013 0.00013 2.64831 D50 -2.64832 0.00000 0.00000 0.00018 0.00018 -2.64815 D51 -0.00015 0.00000 0.00000 0.00032 0.00032 0.00017 D52 2.43681 0.00000 0.00000 0.00008 0.00008 2.43690 D53 -1.25821 0.00000 0.00000 -0.00011 -0.00011 -1.25832 D54 -0.00564 0.00000 0.00000 -0.00005 -0.00005 -0.00568 D55 3.12581 0.00000 0.00000 -0.00003 -0.00003 3.12577 D56 -2.68726 0.00000 0.00000 -0.00018 -0.00018 -2.68743 D57 0.44419 0.00000 0.00000 -0.00016 -0.00016 0.44402 D58 1.25820 0.00000 0.00000 -0.00003 -0.00003 1.25817 D59 -2.43698 0.00000 0.00000 0.00014 0.00014 -2.43684 D60 0.00916 0.00000 0.00000 0.00009 0.00009 0.00926 D61 -3.12440 0.00000 0.00000 0.00008 0.00008 -3.12431 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000360 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-9.292437D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,6) 1.393 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1024 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1623 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5229 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1261 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1224 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1261 -DE/DX = 0.0 ! ! R10 R(3,14) 1.1224 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R12 R(4,11) 1.1024 -DE/DX = 0.0 ! ! R13 R(4,16) 2.1624 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3973 -DE/DX = 0.0 ! ! R15 R(5,12) 1.1006 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1006 -DE/DX = 0.0 ! ! R17 R(9,21) 2.2319 -DE/DX = 0.0 ! ! R18 R(14,20) 2.2318 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R20 R(15,19) 1.409 -DE/DX = 0.0 ! ! R21 R(15,23) 1.2206 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R26 R(18,19) 1.409 -DE/DX = 0.0 ! ! R27 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9225 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.2555 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.9724 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.5605 -DE/DX = 0.0 ! ! A5 A(1,2,8) 107.4568 -DE/DX = 0.0 ! ! A6 A(1,2,9) 110.0822 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.08 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.9435 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.4372 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.5613 -DE/DX = 0.0 ! ! A11 A(2,3,7) 109.0794 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.9412 -DE/DX = 0.0 ! ! A13 A(4,3,7) 107.4578 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.0797 -DE/DX = 0.0 ! ! A15 A(7,3,14) 106.441 -DE/DX = 0.0 ! ! A16 A(3,4,5) 119.9217 -DE/DX = 0.0 ! ! A17 A(3,4,11) 116.2565 -DE/DX = 0.0 ! ! A18 A(5,4,11) 119.975 -DE/DX = 0.0 ! ! A19 A(4,5,6) 118.2152 -DE/DX = 0.0 ! ! A20 A(4,5,12) 120.7335 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.3278 -DE/DX = 0.0 ! ! A22 A(1,6,5) 118.2162 -DE/DX = 0.0 ! ! A23 A(1,6,13) 120.7319 -DE/DX = 0.0 ! ! A24 A(5,6,13) 120.3272 -DE/DX = 0.0 ! ! A25 A(2,9,21) 99.9422 -DE/DX = 0.0 ! ! A26 A(3,14,20) 99.9452 -DE/DX = 0.0 ! ! A27 A(16,15,19) 109.0188 -DE/DX = 0.0 ! ! A28 A(16,15,23) 134.7626 -DE/DX = 0.0 ! ! A29 A(19,15,23) 116.2164 -DE/DX = 0.0 ! ! A30 A(15,16,17) 106.9987 -DE/DX = 0.0 ! ! A31 A(15,16,20) 120.5128 -DE/DX = 0.0 ! ! A32 A(17,16,20) 126.1466 -DE/DX = 0.0 ! ! A33 A(16,17,18) 106.9974 -DE/DX = 0.0 ! ! A34 A(16,17,21) 126.1479 -DE/DX = 0.0 ! ! A35 A(18,17,21) 120.5092 -DE/DX = 0.0 ! ! A36 A(17,18,19) 109.0191 -DE/DX = 0.0 ! ! A37 A(17,18,22) 134.7615 -DE/DX = 0.0 ! ! A38 A(19,18,22) 116.2172 -DE/DX = 0.0 ! ! A39 A(15,19,18) 107.9633 -DE/DX = 0.0 ! ! A40 A(14,20,16) 104.5981 -DE/DX = 0.0 ! ! A41 A(9,21,17) 104.5906 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -32.2098 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 88.5182 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -155.9637 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 169.8752 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -69.3968 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 46.1213 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 33.6786 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -156.043 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) -169.2291 -DE/DX = 0.0 ! ! D10 D(10,1,6,13) 1.0493 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0025 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 119.8088 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -123.8274 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -119.8124 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -0.0011 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 116.3626 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 123.8269 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -116.3618 -DE/DX = 0.0 ! ! D19 D(9,2,3,14) 0.0019 -DE/DX = 0.0 ! ! D20 D(1,2,9,21) 33.7978 -DE/DX = 0.0 ! ! D21 D(3,2,9,21) -92.0337 -DE/DX = 0.0 ! ! D22 D(8,2,9,21) 149.9575 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 32.2108 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -169.866 -DE/DX = 0.0 ! ! D25 D(7,3,4,5) -88.5177 -DE/DX = 0.0 ! ! D26 D(7,3,4,11) 69.4055 -DE/DX = 0.0 ! ! D27 D(14,3,4,5) 155.9604 -DE/DX = 0.0 ! ! D28 D(14,3,4,11) -46.1164 -DE/DX = 0.0 ! ! D29 D(2,3,14,20) 92.0253 -DE/DX = 0.0 ! ! D30 D(4,3,14,20) -33.8037 -DE/DX = 0.0 ! ! D31 D(7,3,14,20) -149.9654 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -33.6711 -DE/DX = 0.0 ! ! D33 D(3,4,5,12) 156.0426 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 169.2284 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -1.0578 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -0.0052 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -170.3244 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) 170.3219 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) 0.0027 -DE/DX = 0.0 ! ! D40 D(2,9,21,17) 20.1382 -DE/DX = 0.0 ! ! D41 D(3,14,20,16) -20.1307 -DE/DX = 0.0 ! ! D42 D(19,15,16,17) 0.3227 -DE/DX = 0.0 ! ! D43 D(19,15,16,20) 153.9746 -DE/DX = 0.0 ! ! D44 D(23,15,16,17) -179.0954 -DE/DX = 0.0 ! ! D45 D(23,15,16,20) -25.4435 -DE/DX = 0.0 ! ! D46 D(16,15,19,18) -0.5249 -DE/DX = 0.0 ! ! D47 D(23,15,19,18) 179.0146 -DE/DX = 0.0 ! ! D48 D(15,16,17,18) 0.0001 -DE/DX = 0.0 ! ! D49 D(15,16,17,21) 151.7295 -DE/DX = 0.0 ! ! D50 D(20,16,17,18) -151.7377 -DE/DX = 0.0 ! ! D51 D(20,16,17,21) -0.0084 -DE/DX = 0.0 ! ! D52 D(15,16,20,14) 139.6192 -DE/DX = 0.0 ! ! D53 D(17,16,20,14) -72.0899 -DE/DX = 0.0 ! ! D54 D(16,17,18,19) -0.3229 -DE/DX = 0.0 ! ! D55 D(16,17,18,22) 179.0955 -DE/DX = 0.0 ! ! D56 D(21,17,18,19) -153.9684 -DE/DX = 0.0 ! ! D57 D(21,17,18,22) 25.45 -DE/DX = 0.0 ! ! D58 D(16,17,21,9) 72.0894 -DE/DX = 0.0 ! ! D59 D(18,17,21,9) -139.6285 -DE/DX = 0.0 ! ! D60 D(17,18,19,15) 0.5249 -DE/DX = 0.0 ! ! D61 D(22,18,19,15) -179.0147 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299820 1.362025 0.301530 2 6 0 -2.406817 0.770791 -0.502586 3 6 0 -2.414363 -0.752118 -0.500825 4 6 0 -1.313222 -1.352460 0.304632 5 6 0 -0.844321 -0.694838 1.439659 6 6 0 -0.837481 0.702415 1.438070 7 1 0 -3.387648 -1.114897 -0.065819 8 1 0 -3.376450 1.144210 -0.068457 9 1 0 -2.363301 1.152211 -1.557317 10 1 0 -1.145204 2.448175 0.193988 11 1 0 -1.169277 -2.440325 0.199482 12 1 0 -0.344076 -1.252141 2.246243 13 1 0 -0.331755 1.256615 2.243370 14 1 0 -2.374605 -1.136348 -1.554684 15 6 0 1.454299 -1.149101 -0.255840 16 6 0 0.261174 -0.708664 -1.030612 17 6 0 0.268135 0.699813 -1.032140 18 6 0 1.465584 1.130088 -0.258303 19 8 0 2.151205 -0.012433 0.199668 20 1 0 -0.167224 -1.352064 -1.803278 21 1 0 -0.153769 1.345753 -1.806250 22 8 0 1.955585 2.207944 0.038188 23 8 0 1.933621 -2.231102 0.042991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490504 0.000000 3 C 2.521027 1.522928 0.000000 4 C 2.714520 2.521061 1.490531 0.000000 5 C 2.394473 2.891674 2.496756 1.393062 0.000000 6 C 1.393042 2.496725 2.891632 2.394478 1.397271 7 H 3.260232 2.169934 1.126110 2.120593 2.985202 8 H 2.120548 1.126099 2.169934 3.260287 3.473931 9 H 2.151819 1.122423 2.178360 3.292856 3.834157 10 H 1.102358 2.211447 3.512179 3.805956 3.394224 11 H 3.805958 3.512217 2.211496 1.102373 2.165724 12 H 3.395470 3.987883 3.475988 2.172363 1.100640 13 H 2.172327 3.475943 3.987840 3.395476 2.171830 14 H 3.292804 2.178331 1.122423 2.151812 3.391577 15 C 3.768499 4.319153 3.896685 2.831017 2.892183 16 C 2.915314 3.096090 2.727831 2.162423 2.706390 17 C 2.162332 2.727789 3.096158 2.915386 3.048344 18 C 2.831019 3.896698 4.319202 3.768515 3.398395 19 O 3.716058 4.677838 4.677845 3.716039 3.313070 20 H 3.616527 3.348744 2.665699 2.399290 3.377432 21 H 2.399257 2.665773 3.348952 3.616699 3.895742 22 O 3.373809 4.624759 5.305558 4.840720 4.269630 23 O 4.840718 5.305509 4.624727 3.373790 3.468105 6 7 8 9 10 6 C 0.000000 7 H 3.473854 0.000000 8 H 2.985159 2.259137 0.000000 9 H 3.391576 2.900626 1.800900 0.000000 10 H 2.165667 4.218001 2.597625 2.496067 0.000000 11 H 3.394260 2.597752 4.218092 4.173530 4.888562 12 H 2.171838 3.824631 4.505067 4.932063 4.306494 13 H 1.100638 4.504987 3.824572 4.310835 2.506288 14 H 3.834107 1.800954 2.900605 2.288588 4.173497 15 C 3.398485 4.845795 5.350750 4.643700 4.460959 16 C 3.048373 3.796018 4.194186 3.260084 3.666494 17 C 2.706350 4.194246 3.795942 2.721200 2.560798 18 C 2.892178 5.350782 4.845775 4.043302 2.959415 19 O 3.313140 5.653743 5.653732 4.982385 4.113507 20 H 3.895698 3.666898 4.420421 3.339857 4.403105 21 H 3.377419 4.420619 3.666908 2.231918 2.489825 22 O 3.468069 6.293030 5.438152 4.723662 3.113981 23 O 4.269752 5.438168 6.293013 5.698363 5.603357 11 12 13 14 15 11 H 0.000000 12 H 2.506385 0.000000 13 H 4.306540 2.508788 0.000000 14 H 2.496051 4.310858 4.932010 0.000000 15 C 2.959346 3.083048 3.901732 4.043224 0.000000 16 C 2.560853 3.376310 3.864304 2.721194 1.489228 17 C 3.666539 3.864287 3.376220 3.260155 2.329830 18 C 4.460931 3.901619 3.082986 4.643747 2.279218 19 O 4.113425 3.457134 3.457208 4.982358 1.408965 20 H 2.489873 4.054612 4.817430 2.231784 2.250576 21 H 4.403249 4.817465 4.054509 3.340093 3.348724 22 O 5.603319 4.704905 3.316591 5.698427 3.406977 23 O 3.113879 3.316713 4.705079 4.723544 1.220565 16 17 18 19 20 16 C 0.000000 17 C 1.408495 0.000000 18 C 2.329822 1.489243 0.000000 19 O 2.360200 2.360212 1.408960 0.000000 20 H 1.092932 2.234813 3.348744 3.343878 0.000000 21 H 2.234821 1.092927 2.250546 3.343843 2.697852 22 O 3.538356 2.503507 1.220566 2.234819 4.535523 23 O 2.503502 3.538364 3.406969 2.234812 2.931718 21 22 23 21 H 0.000000 22 O 2.931672 0.000000 23 O 4.535503 4.439104 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303497 -1.357251 0.296868 2 6 0 2.401731 -0.761430 -0.515831 3 6 0 2.401748 0.761499 -0.515733 4 6 0 1.303479 1.357269 0.297007 5 6 0 0.846028 0.698576 1.436079 6 6 0 0.846097 -0.698695 1.436015 7 1 0 3.376334 1.129561 -0.088139 8 1 0 3.376304 -1.129576 -0.088309 9 1 0 2.352508 -1.144211 -1.569818 10 1 0 1.153491 -2.444269 0.191591 11 1 0 1.153395 2.444293 0.191748 12 1 0 0.348853 1.254279 2.245658 13 1 0 0.348935 -1.254509 2.245524 14 1 0 2.352497 1.144377 -1.569683 15 6 0 -1.466967 1.139617 -0.243285 16 6 0 -0.277288 0.704239 -1.026172 17 6 0 -0.277285 -0.704256 -1.026162 18 6 0 -1.466983 -1.139601 -0.243259 19 8 0 -2.154937 0.000015 0.218436 20 1 0 0.142342 1.348905 -1.802585 21 1 0 0.142225 -1.348947 -1.802611 22 8 0 -1.949491 -2.219542 0.057895 23 8 0 -1.949476 2.219561 0.057851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578180 0.8580971 0.6509539 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45887 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19321 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083418 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140041 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083412 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150361 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150352 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.900615 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909901 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861282 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861271 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847279 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847285 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909903 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678883 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206916 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206875 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678893 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258661 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826730 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826732 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265264 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265265 Mulliken charges: 1 1 C -0.083418 2 C -0.140041 3 C -0.140039 4 C -0.083412 5 C -0.150361 6 C -0.150352 7 H 0.099385 8 H 0.099378 9 H 0.090099 10 H 0.138718 11 H 0.138729 12 H 0.152721 13 H 0.152715 14 H 0.090097 15 C 0.321117 16 C -0.206916 17 C -0.206875 18 C 0.321107 19 O -0.258661 20 H 0.173270 21 H 0.173268 22 O -0.265264 23 O -0.265265 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055300 2 C 0.049436 3 C 0.049443 4 C 0.055316 5 C 0.002359 6 C 0.002363 15 C 0.321117 16 C -0.033645 17 C -0.033607 18 C 0.321107 19 O -0.258661 22 O -0.265264 23 O -0.265265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= 0.0000 Z= -1.9279 Tot= 6.1663 N-N= 4.686229817717D+02 E-N=-8.394492744518D+02 KE=-4.711709662950D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RAM1|ZDO|C10H10O3|SH2313|19-Oct-201 5|0||# opt=(ts,modredundant,noeigen) freq am1 geom=connectivity integr al=grid=ultrafine||Title Card Required||0,1|C,-1.2998200011,1.36202463 5,0.3015297773|C,-2.4068168139,0.7707911647,-0.5025858388|C,-2.4143629 425,-0.7521176179,-0.5008245148|C,-1.3132219679,-1.352460346,0.3046321 4|C,-0.8443205359,-0.6948381402,1.4396593901|C,-0.8374808419,0.7024153 006,1.4380702923|H,-3.3876483965,-1.1148968352,-0.0658194083|H,-3.3764 500486,1.1442103747,-0.0684569854|H,-2.3633010749,1.1522108538,-1.5573 170641|H,-1.1452043886,2.4481748983,0.1939877542|H,-1.1692767097,-2.44 03247692,0.1994823044|H,-0.3440758405,-1.2521407964,2.2462426114|H,-0. 331754519,1.2566154303,2.2433696867|H,-2.3746047307,-1.1363475712,-1.5 546840644|C,1.4542987767,-1.1491009178,-0.255840427|C,0.2611741407,-0. 7086642079,-1.0306116475|C,0.2681347519,0.6998129447,-1.0321399866|C,1 .4655840563,1.1300877314,-0.2583032634|O,2.1512054392,-0.0124326575,0. 1996679501|H,-0.1672240646,-1.3520642335,-1.8032775236|H,-0.153769228, 1.3457529075,-1.8062504078|O,1.9555846585,2.2079443322,0.0381879872|O, 1.9336212812,-2.2311024802,0.042991238||Version=EM64W-G09RevD.01|State =1-A|HF=-0.0515048|RMSD=3.830e-009|RMSF=8.371e-006|Dipole=-2.3097737,0 .0106182,-0.7418558|PG=C01 [X(C10H10O3)]||@ THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 2 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 19 12:50:43 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2998200011,1.362024635,0.3015297773 C,0,-2.4068168139,0.7707911647,-0.5025858388 C,0,-2.4143629425,-0.7521176179,-0.5008245148 C,0,-1.3132219679,-1.352460346,0.30463214 C,0,-0.8443205359,-0.6948381402,1.4396593901 C,0,-0.8374808419,0.7024153006,1.4380702923 H,0,-3.3876483965,-1.1148968352,-0.0658194083 H,0,-3.3764500486,1.1442103747,-0.0684569854 H,0,-2.3633010749,1.1522108538,-1.5573170641 H,0,-1.1452043886,2.4481748983,0.1939877542 H,0,-1.1692767097,-2.4403247692,0.1994823044 H,0,-0.3440758405,-1.2521407964,2.2462426114 H,0,-0.331754519,1.2566154303,2.2433696867 H,0,-2.3746047307,-1.1363475712,-1.5546840644 C,0,1.4542987767,-1.1491009178,-0.255840427 C,0,0.2611741407,-0.7086642079,-1.0306116475 C,0,0.2681347519,0.6998129447,-1.0321399866 C,0,1.4655840563,1.1300877314,-0.2583032634 O,0,2.1512054392,-0.0124326575,0.1996679501 H,0,-0.1672240646,-1.3520642335,-1.8032775236 H,0,-0.153769228,1.3457529075,-1.8062504078 O,0,1.9555846585,2.2079443322,0.0381879872 O,0,1.9336212812,-2.2311024802,0.042991238 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.393 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1024 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1623 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5229 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1261 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1224 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1261 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.1224 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3931 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.1024 calculate D2E/DX2 analytically ! ! R13 R(4,16) 2.1624 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3973 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.1006 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(9,21) 2.2319 calculate D2E/DX2 analytically ! ! R18 R(14,20) 2.2318 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.409 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.2206 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.409 calculate D2E/DX2 analytically ! ! R27 R(18,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9225 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 116.2555 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 119.9724 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 113.5605 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 107.4568 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 110.0822 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.08 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.9435 calculate D2E/DX2 analytically ! ! A9 A(8,2,9) 106.4372 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.5613 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 109.0794 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 109.9412 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 107.4578 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.0797 calculate D2E/DX2 analytically ! ! A15 A(7,3,14) 106.441 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 119.9217 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 116.2565 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 119.975 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 118.2152 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 120.7335 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 120.3278 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 118.2162 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 120.7319 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 120.3272 calculate D2E/DX2 analytically ! ! A25 A(2,9,21) 99.9422 calculate D2E/DX2 analytically ! ! A26 A(3,14,20) 99.9452 calculate D2E/DX2 analytically ! ! A27 A(16,15,19) 109.0188 calculate D2E/DX2 analytically ! ! A28 A(16,15,23) 134.7626 calculate D2E/DX2 analytically ! ! A29 A(19,15,23) 116.2164 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 106.9987 calculate D2E/DX2 analytically ! ! A31 A(15,16,20) 120.5128 calculate D2E/DX2 analytically ! ! A32 A(17,16,20) 126.1466 calculate D2E/DX2 analytically ! ! A33 A(16,17,18) 106.9974 calculate D2E/DX2 analytically ! ! A34 A(16,17,21) 126.1479 calculate D2E/DX2 analytically ! ! A35 A(18,17,21) 120.5092 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 109.0191 calculate D2E/DX2 analytically ! ! A37 A(17,18,22) 134.7615 calculate D2E/DX2 analytically ! ! A38 A(19,18,22) 116.2172 calculate D2E/DX2 analytically ! ! A39 A(15,19,18) 107.9633 calculate D2E/DX2 analytically ! ! A40 A(14,20,16) 104.5981 calculate D2E/DX2 analytically ! ! A41 A(9,21,17) 104.5906 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -32.2098 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 88.5182 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -155.9637 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 169.8752 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -69.3968 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) 46.1213 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 33.6786 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -156.043 calculate D2E/DX2 analytically ! ! D9 D(10,1,6,5) -169.2291 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,13) 1.0493 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.0025 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 119.8088 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -123.8274 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -119.8124 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) -0.0011 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 116.3626 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,4) 123.8269 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,7) -116.3618 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,14) 0.0019 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,21) 33.7978 calculate D2E/DX2 analytically ! ! D21 D(3,2,9,21) -92.0337 calculate D2E/DX2 analytically ! ! D22 D(8,2,9,21) 149.9575 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 32.2108 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) -169.866 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,5) -88.5177 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,11) 69.4055 calculate D2E/DX2 analytically ! ! D27 D(14,3,4,5) 155.9604 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,11) -46.1164 calculate D2E/DX2 analytically ! ! D29 D(2,3,14,20) 92.0253 calculate D2E/DX2 analytically ! ! D30 D(4,3,14,20) -33.8037 calculate D2E/DX2 analytically ! ! D31 D(7,3,14,20) -149.9654 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) -33.6711 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,12) 156.0426 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) 169.2284 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) -1.0578 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -0.0052 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -170.3244 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) 170.3219 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) 0.0027 calculate D2E/DX2 analytically ! ! D40 D(2,9,21,17) 20.1382 calculate D2E/DX2 analytically ! ! D41 D(3,14,20,16) -20.1307 calculate D2E/DX2 analytically ! ! D42 D(19,15,16,17) 0.3227 calculate D2E/DX2 analytically ! ! D43 D(19,15,16,20) 153.9746 calculate D2E/DX2 analytically ! ! D44 D(23,15,16,17) -179.0954 calculate D2E/DX2 analytically ! ! D45 D(23,15,16,20) -25.4435 calculate D2E/DX2 analytically ! ! D46 D(16,15,19,18) -0.5249 calculate D2E/DX2 analytically ! ! D47 D(23,15,19,18) 179.0146 calculate D2E/DX2 analytically ! ! D48 D(15,16,17,18) 0.0001 calculate D2E/DX2 analytically ! ! D49 D(15,16,17,21) 151.7295 calculate D2E/DX2 analytically ! ! D50 D(20,16,17,18) -151.7377 calculate D2E/DX2 analytically ! ! D51 D(20,16,17,21) -0.0084 calculate D2E/DX2 analytically ! ! D52 D(15,16,20,14) 139.6192 calculate D2E/DX2 analytically ! ! D53 D(17,16,20,14) -72.0899 calculate D2E/DX2 analytically ! ! D54 D(16,17,18,19) -0.3229 calculate D2E/DX2 analytically ! ! D55 D(16,17,18,22) 179.0955 calculate D2E/DX2 analytically ! ! D56 D(21,17,18,19) -153.9684 calculate D2E/DX2 analytically ! ! D57 D(21,17,18,22) 25.45 calculate D2E/DX2 analytically ! ! D58 D(16,17,21,9) 72.0894 calculate D2E/DX2 analytically ! ! D59 D(18,17,21,9) -139.6285 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,15) 0.5249 calculate D2E/DX2 analytically ! ! D61 D(22,18,19,15) -179.0147 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299820 1.362025 0.301530 2 6 0 -2.406817 0.770791 -0.502586 3 6 0 -2.414363 -0.752118 -0.500825 4 6 0 -1.313222 -1.352460 0.304632 5 6 0 -0.844321 -0.694838 1.439659 6 6 0 -0.837481 0.702415 1.438070 7 1 0 -3.387648 -1.114897 -0.065819 8 1 0 -3.376450 1.144210 -0.068457 9 1 0 -2.363301 1.152211 -1.557317 10 1 0 -1.145204 2.448175 0.193988 11 1 0 -1.169277 -2.440325 0.199482 12 1 0 -0.344076 -1.252141 2.246243 13 1 0 -0.331755 1.256615 2.243370 14 1 0 -2.374605 -1.136348 -1.554684 15 6 0 1.454299 -1.149101 -0.255840 16 6 0 0.261174 -0.708664 -1.030612 17 6 0 0.268135 0.699813 -1.032140 18 6 0 1.465584 1.130088 -0.258303 19 8 0 2.151205 -0.012433 0.199668 20 1 0 -0.167224 -1.352064 -1.803278 21 1 0 -0.153769 1.345753 -1.806250 22 8 0 1.955585 2.207944 0.038188 23 8 0 1.933621 -2.231102 0.042991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490504 0.000000 3 C 2.521027 1.522928 0.000000 4 C 2.714520 2.521061 1.490531 0.000000 5 C 2.394473 2.891674 2.496756 1.393062 0.000000 6 C 1.393042 2.496725 2.891632 2.394478 1.397271 7 H 3.260232 2.169934 1.126110 2.120593 2.985202 8 H 2.120548 1.126099 2.169934 3.260287 3.473931 9 H 2.151819 1.122423 2.178360 3.292856 3.834157 10 H 1.102358 2.211447 3.512179 3.805956 3.394224 11 H 3.805958 3.512217 2.211496 1.102373 2.165724 12 H 3.395470 3.987883 3.475988 2.172363 1.100640 13 H 2.172327 3.475943 3.987840 3.395476 2.171830 14 H 3.292804 2.178331 1.122423 2.151812 3.391577 15 C 3.768499 4.319153 3.896685 2.831017 2.892183 16 C 2.915314 3.096090 2.727831 2.162423 2.706390 17 C 2.162332 2.727789 3.096158 2.915386 3.048344 18 C 2.831019 3.896698 4.319202 3.768515 3.398395 19 O 3.716058 4.677838 4.677845 3.716039 3.313070 20 H 3.616527 3.348744 2.665699 2.399290 3.377432 21 H 2.399257 2.665773 3.348952 3.616699 3.895742 22 O 3.373809 4.624759 5.305558 4.840720 4.269630 23 O 4.840718 5.305509 4.624727 3.373790 3.468105 6 7 8 9 10 6 C 0.000000 7 H 3.473854 0.000000 8 H 2.985159 2.259137 0.000000 9 H 3.391576 2.900626 1.800900 0.000000 10 H 2.165667 4.218001 2.597625 2.496067 0.000000 11 H 3.394260 2.597752 4.218092 4.173530 4.888562 12 H 2.171838 3.824631 4.505067 4.932063 4.306494 13 H 1.100638 4.504987 3.824572 4.310835 2.506288 14 H 3.834107 1.800954 2.900605 2.288588 4.173497 15 C 3.398485 4.845795 5.350750 4.643700 4.460959 16 C 3.048373 3.796018 4.194186 3.260084 3.666494 17 C 2.706350 4.194246 3.795942 2.721200 2.560798 18 C 2.892178 5.350782 4.845775 4.043302 2.959415 19 O 3.313140 5.653743 5.653732 4.982385 4.113507 20 H 3.895698 3.666898 4.420421 3.339857 4.403105 21 H 3.377419 4.420619 3.666908 2.231918 2.489825 22 O 3.468069 6.293030 5.438152 4.723662 3.113981 23 O 4.269752 5.438168 6.293013 5.698363 5.603357 11 12 13 14 15 11 H 0.000000 12 H 2.506385 0.000000 13 H 4.306540 2.508788 0.000000 14 H 2.496051 4.310858 4.932010 0.000000 15 C 2.959346 3.083048 3.901732 4.043224 0.000000 16 C 2.560853 3.376310 3.864304 2.721194 1.489228 17 C 3.666539 3.864287 3.376220 3.260155 2.329830 18 C 4.460931 3.901619 3.082986 4.643747 2.279218 19 O 4.113425 3.457134 3.457208 4.982358 1.408965 20 H 2.489873 4.054612 4.817430 2.231784 2.250576 21 H 4.403249 4.817465 4.054509 3.340093 3.348724 22 O 5.603319 4.704905 3.316591 5.698427 3.406977 23 O 3.113879 3.316713 4.705079 4.723544 1.220565 16 17 18 19 20 16 C 0.000000 17 C 1.408495 0.000000 18 C 2.329822 1.489243 0.000000 19 O 2.360200 2.360212 1.408960 0.000000 20 H 1.092932 2.234813 3.348744 3.343878 0.000000 21 H 2.234821 1.092927 2.250546 3.343843 2.697852 22 O 3.538356 2.503507 1.220566 2.234819 4.535523 23 O 2.503502 3.538364 3.406969 2.234812 2.931718 21 22 23 21 H 0.000000 22 O 2.931672 0.000000 23 O 4.535503 4.439104 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303497 -1.357251 0.296868 2 6 0 2.401731 -0.761430 -0.515831 3 6 0 2.401748 0.761499 -0.515733 4 6 0 1.303479 1.357269 0.297007 5 6 0 0.846028 0.698576 1.436079 6 6 0 0.846097 -0.698695 1.436015 7 1 0 3.376334 1.129561 -0.088139 8 1 0 3.376304 -1.129576 -0.088309 9 1 0 2.352508 -1.144211 -1.569818 10 1 0 1.153491 -2.444269 0.191591 11 1 0 1.153395 2.444293 0.191748 12 1 0 0.348853 1.254279 2.245658 13 1 0 0.348935 -1.254509 2.245524 14 1 0 2.352497 1.144377 -1.569683 15 6 0 -1.466967 1.139617 -0.243285 16 6 0 -0.277288 0.704239 -1.026172 17 6 0 -0.277285 -0.704256 -1.026162 18 6 0 -1.466983 -1.139601 -0.243259 19 8 0 -2.154937 0.000015 0.218436 20 1 0 0.142342 1.348905 -1.802585 21 1 0 0.142225 -1.348947 -1.802611 22 8 0 -1.949491 -2.219542 0.057895 23 8 0 -1.949476 2.219561 0.057851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578180 0.8580971 0.6509539 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6229817717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\guessed ts_freeze_derivative3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047953808E-01 A.U. after 2 cycles NFock= 1 Conv=0.43D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45887 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19321 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083418 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140041 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083412 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150361 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150352 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.900615 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909901 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861282 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861271 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847279 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847285 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909903 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678883 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206916 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206875 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678893 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258661 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826730 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826732 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265264 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265265 Mulliken charges: 1 1 C -0.083418 2 C -0.140041 3 C -0.140039 4 C -0.083412 5 C -0.150361 6 C -0.150352 7 H 0.099385 8 H 0.099378 9 H 0.090099 10 H 0.138718 11 H 0.138729 12 H 0.152721 13 H 0.152715 14 H 0.090097 15 C 0.321117 16 C -0.206916 17 C -0.206875 18 C 0.321107 19 O -0.258661 20 H 0.173270 21 H 0.173268 22 O -0.265264 23 O -0.265265 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055300 2 C 0.049436 3 C 0.049443 4 C 0.055316 5 C 0.002359 6 C 0.002363 15 C 0.321117 16 C -0.033645 17 C -0.033607 18 C 0.321107 19 O -0.258661 22 O -0.265264 23 O -0.265265 APT charges: 1 1 C -0.066537 2 C -0.041916 3 C -0.041912 4 C -0.066460 5 C -0.189027 6 C -0.188984 7 H 0.050510 8 H 0.050505 9 H 0.036084 10 H 0.098174 11 H 0.098176 12 H 0.147452 13 H 0.147448 14 H 0.036080 15 C 1.115008 16 C -0.150754 17 C -0.150626 18 C 1.114955 19 O -0.809736 20 H 0.116802 21 H 0.116791 22 O -0.711012 23 O -0.711024 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031636 2 C 0.044674 3 C 0.044677 4 C 0.031716 5 C -0.041574 6 C -0.041536 15 C 1.115008 16 C -0.033952 17 C -0.033835 18 C 1.114955 19 O -0.809736 22 O -0.711012 23 O -0.711024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= 0.0000 Z= -1.9279 Tot= 6.1663 N-N= 4.686229817717D+02 E-N=-8.394492744449D+02 KE=-4.711709662951D+01 Exact polarizability: 98.588 -0.001 121.593 0.847 0.000 82.627 Approx polarizability: 66.325 -0.001 116.027 0.813 -0.001 72.225 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 --- -806.3928 -1.9509 -1.7193 -0.4874 -0.0104 0.4678 Low frequencies --- 1.2634 62.3793 111.7411 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5149785 23.5886642 8.9864430 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 -- -806.3928 62.3793 111.7411 Red. masses -- 6.7021 4.3309 6.8014 Frc consts -- 2.5678 0.0099 0.0500 IR Inten -- 71.5639 1.5327 3.4392 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 2 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 3 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 4 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 5 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 6 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 7 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 8 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 9 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.07 0.00 -0.06 10 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 11 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 12 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 13 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 14 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 15 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 16 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 17 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 18 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 19 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 20 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 21 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 22 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 23 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 4 5 6 A A A Frequencies -- 113.5947 166.3680 187.9485 Red. masses -- 7.1835 15.5194 2.2241 Frc consts -- 0.0546 0.2531 0.0463 IR Inten -- 0.2322 0.9923 0.4189 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 0.06 -0.02 0.00 -0.01 0.09 -0.05 0.02 2 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 3 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 4 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.02 5 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 6 6 0.07 0.08 0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 7 1 -0.07 0.16 0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 8 1 0.07 0.16 -0.12 -0.01 0.00 0.04 0.11 0.24 0.37 9 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 10 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 11 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 12 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 13 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 14 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 15 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 16 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 17 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 18 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 19 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 20 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 21 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 22 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 23 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 7 8 9 A A A Frequencies -- 221.7884 241.4257 340.3427 Red. masses -- 4.0733 3.2246 3.0426 Frc consts -- 0.1181 0.1107 0.2077 IR Inten -- 4.6966 0.6164 0.4195 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.09 0.16 -0.08 0.15 -0.08 0.03 -0.07 2 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 0.07 0.00 0.11 3 6 0.22 0.00 0.07 0.02 -0.07 0.06 0.07 0.00 0.11 4 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 -0.08 -0.03 -0.07 5 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 0.15 0.00 0.05 6 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 0.15 0.00 0.05 7 1 0.15 0.01 0.22 -0.09 -0.13 0.35 -0.03 0.00 0.33 8 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 -0.03 0.00 0.33 9 1 0.36 0.00 0.06 -0.28 0.01 -0.08 0.28 -0.01 0.11 10 1 0.14 0.00 -0.11 0.16 -0.08 0.20 -0.21 0.06 -0.15 11 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 -0.21 -0.06 -0.15 12 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 13 1 -0.24 0.00 -0.26 0.23 0.00 0.17 0.31 0.00 0.14 14 1 0.36 0.00 0.06 0.28 0.01 0.08 0.28 0.01 0.11 15 6 -0.05 0.00 0.05 -0.03 0.05 0.02 -0.04 0.00 -0.06 16 6 -0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 -0.14 17 6 -0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 -0.14 18 6 -0.05 0.00 0.05 0.03 0.05 -0.02 -0.04 0.00 -0.06 19 8 -0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 0.03 20 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 -0.07 0.00 -0.13 21 1 -0.04 0.01 0.05 0.08 0.06 0.05 -0.07 0.00 -0.13 22 8 -0.10 0.02 0.05 0.05 0.03 -0.04 -0.03 0.02 0.04 23 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 -0.03 -0.02 0.04 10 11 12 A A A Frequencies -- 392.2934 447.5328 492.3952 Red. masses -- 10.8469 7.7058 2.1133 Frc consts -- 0.9835 0.9093 0.3019 IR Inten -- 18.4977 0.2210 0.3116 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.06 0.06 0.00 0.07 0.09 -0.03 0.06 2 6 -0.05 0.00 -0.05 0.00 0.04 0.03 0.01 0.01 -0.01 3 6 -0.05 0.00 -0.05 0.00 0.04 -0.03 -0.01 0.01 0.01 4 6 0.03 0.01 0.06 -0.06 0.00 -0.07 -0.09 -0.03 -0.06 5 6 -0.04 0.00 0.03 0.03 0.02 0.00 0.17 0.01 0.08 6 6 -0.04 0.00 0.03 -0.03 0.02 0.00 -0.17 0.01 -0.08 7 1 0.01 0.00 -0.18 -0.02 0.08 -0.01 -0.09 0.01 0.19 8 1 0.01 0.00 -0.18 0.02 0.08 0.01 0.09 0.01 -0.19 9 1 -0.17 0.01 -0.05 -0.03 0.01 0.04 -0.14 0.04 -0.02 10 1 0.10 -0.02 0.12 0.02 0.02 0.02 0.13 -0.03 0.06 11 1 0.10 0.02 0.12 -0.02 0.02 -0.02 -0.13 -0.03 -0.06 12 1 -0.07 0.00 0.01 0.10 0.06 0.02 0.53 0.06 0.26 13 1 -0.07 0.00 0.01 -0.10 0.06 -0.02 -0.53 0.06 -0.26 14 1 -0.17 -0.01 -0.05 0.03 0.01 -0.04 0.14 0.04 0.02 15 6 0.14 0.01 -0.11 0.13 -0.08 0.29 0.00 0.01 -0.02 16 6 0.17 0.02 -0.10 0.20 0.02 0.32 0.00 -0.01 -0.02 17 6 0.17 -0.02 -0.10 -0.20 0.02 -0.32 0.00 -0.01 0.02 18 6 0.14 -0.01 -0.11 -0.13 -0.08 -0.29 0.00 0.01 0.02 19 8 0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 0.01 0.00 20 1 0.20 -0.01 -0.11 0.09 0.18 0.37 -0.03 -0.05 -0.07 21 1 0.20 0.01 -0.11 -0.09 0.18 -0.37 0.03 -0.05 0.07 22 8 -0.32 0.28 0.22 -0.03 0.01 0.16 0.01 0.00 -0.02 23 8 -0.32 -0.28 0.22 0.03 0.01 -0.16 -0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6635 583.2064 600.5842 Red. masses -- 6.4141 5.5392 5.4331 Frc consts -- 1.1418 1.1100 1.1546 IR Inten -- 11.8668 0.8284 0.7994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 -0.09 -0.06 0.12 0.05 0.31 0.02 2 6 -0.06 0.09 0.06 -0.18 0.20 0.12 0.15 0.03 -0.11 3 6 0.06 0.09 -0.06 0.18 0.20 -0.12 0.15 -0.03 -0.11 4 6 0.04 -0.02 -0.04 0.09 -0.06 -0.12 0.05 -0.31 0.02 5 6 0.01 -0.06 -0.06 0.10 -0.18 -0.17 -0.11 -0.02 0.19 6 6 -0.01 -0.06 0.06 -0.10 -0.18 0.17 -0.11 0.02 0.19 7 1 0.08 0.10 -0.12 0.19 0.14 -0.08 0.16 0.13 -0.28 8 1 -0.08 0.10 0.12 -0.19 0.14 0.08 0.16 -0.13 -0.28 9 1 -0.05 0.05 0.07 -0.28 0.17 0.12 -0.11 -0.03 -0.08 10 1 0.03 -0.02 -0.02 0.06 -0.06 -0.06 0.07 0.30 0.00 11 1 -0.03 -0.02 0.02 -0.06 -0.06 0.06 0.07 -0.30 0.00 12 1 -0.05 -0.02 -0.12 0.09 -0.04 -0.26 -0.15 0.19 0.01 13 1 0.05 -0.02 0.12 -0.09 -0.04 0.26 -0.15 -0.19 0.01 14 1 0.05 0.05 -0.07 0.28 0.17 -0.12 -0.11 0.03 -0.08 15 6 0.23 0.13 -0.04 -0.09 -0.04 0.00 -0.07 0.00 -0.08 16 6 0.19 -0.13 -0.01 -0.06 0.05 -0.02 -0.04 0.01 -0.05 17 6 -0.19 -0.13 0.01 0.06 0.05 0.02 -0.04 -0.01 -0.05 18 6 -0.23 0.13 0.04 0.09 -0.04 0.00 -0.07 0.00 -0.08 19 8 0.00 0.20 0.00 0.00 -0.06 0.00 0.01 0.00 0.06 20 1 0.32 -0.33 -0.11 -0.12 0.09 -0.01 -0.06 0.00 -0.06 21 1 -0.32 -0.33 0.11 0.12 0.09 0.01 -0.06 0.00 -0.06 22 8 0.19 -0.09 -0.09 -0.05 0.03 0.02 0.02 -0.01 0.02 23 8 -0.19 -0.09 0.09 0.05 0.03 -0.02 0.02 0.01 0.02 16 17 18 A A A Frequencies -- 677.8594 698.3413 732.3185 Red. masses -- 7.2715 12.1323 5.9008 Frc consts -- 1.9686 3.4860 1.8645 IR Inten -- 6.6288 1.3966 5.9400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 -0.02 2 6 0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 3 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.02 4 6 -0.03 -0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 0.02 5 6 -0.01 0.01 0.05 0.00 0.00 -0.01 0.01 0.00 0.01 6 6 -0.01 -0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 7 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 8 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 9 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 -0.03 10 1 -0.21 0.15 -0.18 0.00 -0.02 0.02 0.15 -0.05 0.12 11 1 -0.21 -0.15 -0.18 0.00 0.02 0.02 -0.15 -0.05 -0.12 12 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 0.01 13 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 14 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 0.03 15 6 0.26 -0.04 0.36 -0.06 -0.39 -0.06 0.09 0.05 0.31 16 6 -0.05 -0.03 -0.11 0.11 -0.03 -0.04 -0.22 -0.17 -0.11 17 6 -0.05 0.03 -0.11 0.11 0.03 -0.04 0.22 -0.17 0.11 18 6 0.26 0.04 0.36 -0.06 0.39 -0.06 -0.09 0.05 -0.31 19 8 -0.13 0.00 -0.18 -0.33 0.00 0.26 0.00 0.02 0.00 20 1 -0.31 0.09 -0.15 -0.01 0.25 0.13 -0.41 -0.19 -0.20 21 1 -0.31 -0.09 -0.15 -0.01 -0.25 0.13 0.41 -0.19 0.20 22 8 -0.05 0.06 -0.09 0.13 0.37 -0.06 0.09 0.10 0.03 23 8 -0.05 -0.06 -0.09 0.13 -0.37 -0.06 -0.09 0.10 -0.03 19 20 21 A A A Frequencies -- 773.3502 800.2930 801.8343 Red. masses -- 6.3595 1.2581 1.1391 Frc consts -- 2.2409 0.4747 0.4315 IR Inten -- 2.2940 0.7421 62.7382 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 2 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 3 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 4 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 5 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 6 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 7 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.11 8 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.11 9 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.07 0.01 10 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 11 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 12 1 0.04 -0.03 0.01 0.11 -0.02 0.06 0.41 0.06 0.22 13 1 -0.04 -0.03 -0.01 0.11 0.02 0.06 0.41 -0.06 0.22 14 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.07 0.01 15 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 17 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 18 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 21 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 22 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6788 895.8425 974.0111 Red. masses -- 1.5250 1.1396 1.5954 Frc consts -- 0.6953 0.5388 0.8917 IR Inten -- 1.6596 15.7599 0.1895 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.02 0.02 -0.02 0.01 -0.01 0.08 -0.01 2 6 0.07 -0.02 0.01 -0.02 0.00 -0.01 0.07 -0.03 0.01 3 6 -0.07 -0.02 -0.01 -0.02 0.00 -0.01 -0.07 -0.03 -0.01 4 6 -0.02 0.08 -0.02 0.02 0.02 0.01 0.01 0.08 0.01 5 6 -0.01 -0.04 -0.08 0.05 -0.01 0.04 0.10 -0.04 -0.03 6 6 0.01 -0.04 0.08 0.05 0.01 0.04 -0.10 -0.04 0.03 7 1 -0.15 -0.02 0.20 -0.01 -0.11 0.09 -0.12 -0.03 0.14 8 1 0.15 -0.02 -0.20 -0.01 0.11 0.09 0.12 -0.03 -0.14 9 1 -0.12 -0.02 0.01 0.06 -0.09 0.03 -0.09 -0.07 0.02 10 1 -0.45 0.18 -0.37 0.21 -0.06 0.19 0.32 0.01 0.14 11 1 0.45 0.18 0.37 0.21 0.06 0.19 -0.32 0.01 -0.14 12 1 0.17 -0.01 0.01 -0.35 -0.05 -0.18 -0.22 -0.05 -0.21 13 1 -0.17 -0.01 -0.01 -0.35 0.05 -0.18 0.21 -0.05 0.21 14 1 0.12 -0.02 -0.01 0.06 0.09 0.03 0.09 -0.07 -0.02 15 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 16 6 -0.01 -0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 -0.01 17 6 0.01 -0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 0.01 18 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 20 1 0.02 -0.06 0.01 -0.35 -0.09 -0.31 0.30 0.15 0.31 21 1 -0.01 -0.06 0.00 -0.35 0.09 -0.31 -0.30 0.15 -0.31 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 980.7697 982.9204 995.1506 Red. masses -- 1.3120 1.4266 1.9001 Frc consts -- 0.7436 0.8120 1.1086 IR Inten -- 1.7848 6.1721 0.0641 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.05 -0.02 0.02 -0.01 0.00 -0.12 0.00 2 6 0.01 -0.03 -0.03 -0.02 -0.01 -0.01 0.00 0.04 0.08 3 6 0.01 0.03 -0.03 0.02 0.00 0.01 0.00 0.04 -0.08 4 6 0.06 0.04 0.05 0.02 0.02 0.01 0.00 -0.12 0.00 5 6 -0.05 0.00 0.00 -0.11 -0.02 -0.07 -0.04 0.06 0.08 6 6 -0.05 0.00 0.00 0.11 -0.02 0.07 0.04 0.06 -0.08 7 1 0.07 -0.16 0.01 0.04 -0.01 -0.06 -0.11 0.13 0.14 8 1 0.07 0.16 0.01 -0.04 -0.01 0.06 0.11 0.13 -0.14 9 1 0.05 -0.18 0.03 0.02 -0.03 0.00 -0.24 0.06 0.08 10 1 -0.38 0.05 -0.23 0.19 -0.03 0.14 -0.26 -0.06 -0.14 11 1 -0.38 -0.05 -0.23 -0.20 -0.03 -0.14 0.26 -0.06 0.14 12 1 0.19 0.01 0.14 0.49 0.03 0.26 -0.10 0.08 0.02 13 1 0.19 -0.01 0.15 -0.49 0.03 -0.26 0.10 0.08 -0.02 14 1 0.05 0.18 0.03 -0.02 -0.03 0.00 0.24 0.06 -0.08 15 6 -0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 16 6 0.01 0.00 0.03 -0.03 0.00 -0.02 -0.06 -0.01 -0.04 17 6 0.01 0.00 0.03 0.03 0.00 0.02 0.06 -0.01 0.04 18 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.24 -0.18 -0.27 0.22 0.11 0.22 0.33 0.15 0.31 21 1 -0.24 0.18 -0.27 -0.22 0.11 -0.22 -0.33 0.15 -0.31 22 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7821 1060.3958 1071.3770 Red. masses -- 2.1777 1.6521 1.9840 Frc consts -- 1.4383 1.0945 1.3418 IR Inten -- 1.7650 2.3210 7.1339 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 2 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 3 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 4 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 5 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 6 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 7 1 -0.08 -0.17 0.08 -0.11 -0.08 0.20 -0.09 0.00 0.15 8 1 -0.08 0.17 0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 9 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 10 1 0.25 0.09 -0.45 0.22 -0.01 0.08 0.04 -0.03 0.04 11 1 0.25 -0.09 -0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 12 1 0.09 0.16 -0.08 -0.03 -0.20 0.17 0.03 0.02 0.02 13 1 0.08 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 14 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 15 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 16 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 17 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 18 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 19 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 20 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 21 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 22 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 23 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0608 1099.5366 1099.7070 Red. masses -- 1.6017 2.3260 1.7797 Frc consts -- 1.1296 1.6568 1.2681 IR Inten -- 5.1857 7.7829 13.9594 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.03 2 6 -0.03 0.03 0.02 -0.01 0.02 0.00 -0.10 -0.01 0.02 3 6 -0.03 -0.03 0.02 -0.01 -0.02 0.00 0.10 -0.01 -0.02 4 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 7 1 0.05 -0.19 -0.01 0.01 -0.03 -0.03 0.23 -0.18 -0.22 8 1 0.05 0.19 -0.01 0.01 0.03 -0.03 -0.23 -0.18 0.22 9 1 -0.06 -0.05 0.05 0.01 0.03 -0.01 -0.08 -0.25 0.10 10 1 -0.03 0.03 -0.16 0.03 0.00 -0.05 -0.05 0.11 -0.16 11 1 -0.03 -0.03 -0.16 0.03 0.00 -0.05 0.05 0.11 0.16 12 1 0.02 0.03 -0.01 0.00 0.01 -0.01 -0.14 -0.34 0.19 13 1 0.02 -0.03 -0.01 0.00 -0.01 -0.01 0.14 -0.34 -0.19 14 1 -0.06 0.05 0.05 0.01 -0.03 -0.01 0.08 -0.25 -0.10 15 6 -0.03 0.02 0.01 0.00 0.04 0.03 0.00 -0.01 0.00 16 6 0.11 0.03 -0.06 0.12 -0.01 -0.10 -0.04 -0.02 -0.01 17 6 0.11 -0.03 -0.06 0.12 0.01 -0.10 0.04 -0.02 0.01 18 6 -0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 19 8 -0.03 0.00 0.02 -0.16 0.00 0.10 0.00 0.06 0.00 20 1 -0.27 0.55 0.16 0.43 -0.42 -0.28 0.01 0.12 0.14 21 1 -0.27 -0.55 0.16 0.43 0.42 -0.28 -0.01 0.12 -0.14 22 8 -0.02 -0.06 0.02 -0.04 -0.06 0.02 0.00 -0.02 0.00 23 8 -0.02 0.06 0.02 -0.04 0.06 0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4616 1170.7246 1182.0211 Red. masses -- 1.2127 1.1503 1.2226 Frc consts -- 0.9705 0.9289 1.0064 IR Inten -- 1.6777 1.5618 0.7492 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.00 0.00 0.05 0.04 0.01 2 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 -0.04 -0.02 0.02 3 6 0.00 0.00 -0.05 0.04 0.00 0.07 -0.04 0.02 0.02 4 6 0.01 0.04 0.02 0.02 0.00 0.00 0.05 -0.04 0.01 5 6 -0.02 0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 -0.04 6 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 0.02 -0.04 7 1 -0.22 0.36 0.16 -0.16 0.51 0.07 -0.12 0.14 0.11 8 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 -0.12 -0.14 0.11 9 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 0.11 -0.03 10 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 -0.28 0.05 0.34 11 1 0.05 0.03 -0.19 0.09 0.00 -0.12 -0.28 -0.05 0.34 12 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 0.13 0.38 -0.25 13 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 0.13 -0.38 -0.25 14 1 0.26 -0.35 -0.18 0.05 -0.41 -0.09 0.00 -0.11 -0.03 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 21 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5418 1204.1067 1208.9302 Red. masses -- 1.4136 1.1495 3.0676 Frc consts -- 1.2024 0.9820 2.6415 IR Inten -- 1.1213 33.1279 233.9950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 2 6 0.02 -0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 3 6 0.02 0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 4 6 -0.03 0.08 -0.02 0.00 0.01 -0.02 0.02 0.00 0.00 5 6 -0.02 0.05 0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.02 -0.05 0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 7 1 0.13 -0.12 -0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 8 1 0.13 0.12 -0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 9 1 0.02 -0.08 0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 10 1 0.14 -0.09 -0.15 -0.33 0.01 0.46 -0.18 0.00 0.31 11 1 0.14 0.09 -0.15 0.33 0.01 -0.46 0.19 0.00 -0.31 12 1 0.04 0.56 -0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 13 1 0.04 -0.56 -0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 14 1 0.02 0.08 0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 15 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 16 6 -0.02 0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 17 6 -0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 18 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 19 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 20 1 0.07 0.01 0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 21 1 0.07 -0.01 0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4401 1306.5384 1335.6807 Red. masses -- 1.1163 2.8467 1.3215 Frc consts -- 1.0120 2.8631 1.3890 IR Inten -- 2.6927 10.9606 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.02 0.00 0.00 0.05 0.02 -0.06 2 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 3 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 4 6 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 5 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 6 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 7 1 0.19 -0.35 -0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 8 1 0.19 0.35 -0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 9 1 0.25 0.39 -0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 10 1 -0.17 -0.01 0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 11 1 -0.17 0.01 0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 12 1 -0.02 -0.04 0.04 0.01 0.08 -0.05 0.07 0.39 -0.22 13 1 -0.02 0.04 0.04 -0.01 0.08 0.05 -0.07 0.39 0.22 14 1 0.25 -0.39 -0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 15 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 16 6 -0.02 0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 17 6 -0.02 -0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 18 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 1 0.03 0.00 0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 21 1 0.03 0.00 0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 22 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4175 1391.4800 1403.8663 Red. masses -- 1.1131 8.0468 1.4229 Frc consts -- 1.2697 9.1797 1.6522 IR Inten -- 2.6367 207.5975 10.6364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 2 6 -0.03 0.05 0.02 0.02 0.00 -0.01 -0.08 -0.08 0.05 3 6 0.03 0.05 -0.02 0.02 -0.01 -0.01 -0.08 0.08 0.05 4 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 5 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 6 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 7 1 -0.07 -0.25 0.41 -0.02 -0.08 0.14 0.11 0.17 -0.42 8 1 0.07 -0.25 -0.41 -0.02 0.08 0.14 0.11 -0.17 -0.42 9 1 0.44 -0.24 0.08 -0.16 0.06 -0.02 0.48 -0.12 0.03 10 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.09 0.04 -0.09 11 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.09 -0.04 -0.09 12 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 13 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 14 1 -0.44 -0.24 -0.08 -0.15 -0.06 -0.02 0.48 0.12 0.03 15 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 16 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 17 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 18 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 20 1 0.03 -0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 21 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2978 1441.4189 1480.0246 Red. masses -- 2.1255 2.3170 5.6594 Frc consts -- 2.4837 2.8363 7.3040 IR Inten -- 1.4548 3.1204 98.1917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.01 0.07 0.08 -0.04 0.15 -0.06 -0.07 2 6 0.03 0.21 -0.02 -0.14 -0.11 0.11 -0.05 0.00 0.02 3 6 0.03 -0.21 -0.02 0.14 -0.11 -0.11 -0.05 0.00 0.02 4 6 -0.03 0.05 0.01 -0.07 0.08 0.04 0.15 0.06 -0.07 5 6 0.00 0.01 0.00 -0.01 -0.05 0.04 -0.04 -0.14 0.08 6 6 0.00 -0.01 0.00 0.01 -0.05 -0.04 -0.04 0.14 0.08 7 1 -0.05 0.34 -0.24 -0.17 0.30 0.19 -0.13 0.16 0.09 8 1 -0.05 -0.34 -0.24 0.17 0.30 -0.19 -0.13 -0.16 0.09 9 1 0.20 -0.38 0.16 0.26 0.35 -0.10 -0.08 -0.10 0.05 10 1 -0.18 -0.04 0.16 -0.01 0.07 0.06 -0.12 -0.01 -0.11 11 1 -0.18 0.04 0.16 0.01 0.07 -0.06 -0.12 0.01 -0.11 12 1 0.00 0.07 -0.03 0.03 0.24 -0.13 -0.05 -0.06 0.01 13 1 0.00 -0.07 -0.03 -0.03 0.24 0.13 -0.05 0.06 0.01 14 1 0.20 0.38 0.16 -0.26 0.35 0.10 -0.08 0.10 0.05 15 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 -0.04 18 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 -0.02 0.01 0.00 0.00 0.01 0.01 0.43 0.07 -0.01 21 1 -0.02 -0.01 0.00 0.00 0.01 -0.01 0.43 -0.07 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1544.9368 1672.4464 1695.3895 Red. masses -- 4.5388 9.5412 8.4344 Frc consts -- 6.3828 15.7237 14.2839 IR Inten -- 2.8092 13.5516 18.2368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 0.23 -0.12 0.13 0.17 -0.21 0.14 0.34 2 6 0.06 0.03 -0.06 0.03 -0.01 -0.01 0.07 0.01 -0.06 3 6 0.06 -0.03 -0.06 0.03 0.01 -0.01 -0.07 0.01 0.06 4 6 -0.15 -0.01 0.23 -0.12 -0.13 0.17 0.21 0.13 -0.34 5 6 0.05 -0.24 -0.11 0.07 0.43 -0.17 -0.14 -0.19 0.31 6 6 0.05 0.24 -0.11 0.07 -0.43 -0.17 0.14 -0.19 -0.31 7 1 0.05 -0.09 -0.01 0.07 -0.09 -0.06 -0.03 0.01 0.04 8 1 0.05 0.09 -0.01 0.07 0.09 -0.06 0.03 0.01 -0.04 9 1 0.10 0.13 -0.07 0.10 0.08 -0.03 0.14 0.05 -0.04 10 1 0.19 0.05 -0.34 -0.04 0.10 0.12 0.11 0.15 -0.08 11 1 0.19 -0.05 -0.34 -0.04 -0.10 0.12 -0.11 0.15 0.08 12 1 0.13 0.15 -0.32 0.02 0.02 0.06 -0.04 0.30 0.00 13 1 0.13 -0.15 -0.32 0.02 -0.02 0.06 0.04 0.30 0.00 14 1 0.10 -0.13 -0.07 0.10 -0.08 -0.03 -0.14 0.05 0.04 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.06 0.00 0.01 0.33 0.03 -0.02 0.00 0.00 17 6 -0.01 -0.06 0.00 0.01 -0.33 0.03 0.02 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.01 0.01 -0.04 0.04 0.05 -0.21 0.05 0.01 0.04 21 1 0.01 -0.01 -0.04 0.04 -0.05 -0.21 -0.05 0.01 -0.04 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3644 2175.7924 2985.6312 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1672 35.9186 5.7046 IR Inten -- 616.7737 199.7817 0.5080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 4 6 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 -0.01 0.00 0.00 0.50 0.19 0.20 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 -0.20 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 10 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 11 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 15 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 16 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 18 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 19 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 22 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 23 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.1528 3078.4499 3079.3400 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8252 5.8570 5.8773 IR Inten -- 11.2904 6.3383 2.0312 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 3 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 4 6 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 0.51 0.20 0.21 -0.35 -0.12 -0.17 0.35 0.12 0.17 8 1 0.51 -0.20 0.21 -0.33 0.11 -0.16 -0.37 0.13 -0.18 9 1 0.00 0.14 0.36 0.04 0.19 0.54 0.04 0.19 0.55 10 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 -0.14 0.36 0.04 -0.20 0.56 -0.04 0.18 -0.52 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4617 3165.4335 3179.4628 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4199 IR Inten -- 49.4924 10.6439 46.1074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.01 -0.06 -0.01 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 0.01 -0.01 0.05 -0.01 0.00 -0.01 0.00 5 6 -0.01 0.01 0.01 0.01 0.00 -0.01 0.02 -0.03 -0.04 6 6 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.03 0.04 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.09 0.64 0.07 0.10 0.70 0.07 0.02 0.16 0.02 11 1 -0.10 0.71 -0.07 0.09 -0.63 0.07 -0.02 0.16 -0.02 12 1 0.08 -0.09 -0.12 -0.08 0.09 0.13 -0.31 0.35 0.51 13 1 -0.07 -0.08 0.11 -0.09 -0.10 0.14 0.31 0.35 -0.51 14 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 21 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8333 3220.1707 3226.9814 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5154 6.6018 6.6719 IR Inten -- 73.8357 52.8147 86.2569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 11 1 -0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 12 1 -0.30 0.34 0.50 0.00 0.00 0.00 -0.01 0.01 0.02 13 1 -0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.02 0.02 -0.28 -0.42 0.50 0.27 0.41 -0.50 21 1 -0.01 0.02 0.02 0.27 -0.41 -0.50 0.27 -0.42 -0.50 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.818982103.189972772.45616 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25782 0.85810 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.5 (Joules/Mol) 116.08879 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.75 160.77 163.44 239.37 270.42 (Kelvin) 319.10 347.36 489.68 564.42 643.90 708.45 790.84 839.10 864.11 975.29 1004.76 1053.64 1112.68 1151.44 1153.66 1265.66 1288.92 1401.38 1411.11 1414.20 1431.80 1523.35 1525.67 1541.47 1574.11 1581.99 1582.23 1676.84 1684.41 1700.66 1728.75 1732.44 1739.38 1784.71 1879.82 1921.74 2001.94 2002.03 2019.85 2026.22 2073.88 2129.42 2222.82 2406.27 2439.28 3020.51 3130.48 4295.65 4328.06 4429.20 4430.48 4552.95 4554.35 4574.53 4589.45 4633.10 4642.90 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195189 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148854 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.506 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.564 Vibration 1 0.597 1.972 4.380 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.248 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340330D-68 -68.468099 -157.653625 Total V=0 0.422156D+17 16.625473 38.281565 Vib (Bot) 0.351940D-82 -82.453532 -189.856273 Vib (Bot) 1 0.330950D+01 0.519763 1.196798 Vib (Bot) 2 0.183223D+01 0.262980 0.605534 Vib (Bot) 3 0.180161D+01 0.255660 0.588678 Vib (Bot) 4 0.121275D+01 0.083771 0.192889 Vib (Bot) 5 0.106566D+01 0.027618 0.063593 Vib (Bot) 6 0.891187D+00 -0.050031 -0.115201 Vib (Bot) 7 0.811650D+00 -0.090631 -0.208686 Vib (Bot) 8 0.545464D+00 -0.263234 -0.606118 Vib (Bot) 9 0.456893D+00 -0.340186 -0.783307 Vib (Bot) 10 0.383950D+00 -0.415725 -0.957243 Vib (Bot) 11 0.336029D+00 -0.473623 -1.090558 Vib (Bot) 12 0.285599D+00 -0.544244 -1.253167 Vib (Bot) 13 0.260444D+00 -0.584286 -1.345368 Vib (Bot) 14 0.248475D+00 -0.604718 -1.392414 Vib (V=0) 0.436556D+03 2.640040 6.078918 Vib (V=0) 1 0.384706D+01 0.585129 1.347309 Vib (V=0) 2 0.239923D+01 0.380071 0.875147 Vib (V=0) 3 0.236970D+01 0.374694 0.862764 Vib (V=0) 4 0.181178D+01 0.258105 0.594308 Vib (V=0) 5 0.167713D+01 0.224566 0.517082 Vib (V=0) 6 0.152187D+01 0.182377 0.419939 Vib (V=0) 7 0.145330D+01 0.162354 0.373835 Vib (V=0) 8 0.123995D+01 0.093405 0.215074 Vib (V=0) 9 0.117731D+01 0.070891 0.163233 Vib (V=0) 10 0.113041D+01 0.053236 0.122581 Vib (V=0) 11 0.110242D+01 0.042349 0.097512 Vib (V=0) 12 0.107582D+01 0.031739 0.073082 Vib (V=0) 13 0.106377D+01 0.026846 0.061815 Vib (V=0) 14 0.105834D+01 0.024624 0.056698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103542D+07 6.015117 13.850318 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007513 0.000011489 0.000011360 2 6 -0.000008067 0.000010965 -0.000010204 3 6 0.000005285 -0.000021044 -0.000002340 4 6 0.000009353 0.000006595 0.000017571 5 6 -0.000010475 0.000016537 -0.000008234 6 6 0.000014295 -0.000033702 0.000008965 7 1 -0.000002049 -0.000003040 0.000001659 8 1 -0.000011514 0.000002932 0.000006840 9 1 0.000000245 0.000004660 -0.000008239 10 1 0.000003771 0.000007290 -0.000000151 11 1 0.000000228 0.000006098 0.000003898 12 1 -0.000003942 0.000002719 -0.000006888 13 1 -0.000004872 -0.000002298 -0.000002085 14 1 -0.000005825 -0.000008195 -0.000006309 15 6 -0.000000452 0.000003463 -0.000002982 16 6 0.000000400 0.000007325 -0.000000357 17 6 0.000014840 -0.000009390 0.000003597 18 6 -0.000002121 0.000000612 -0.000002060 19 8 -0.000011944 0.000001248 -0.000005255 20 1 0.000005553 -0.000001040 0.000002786 21 1 -0.000000969 0.000001935 -0.000000952 22 8 0.000000050 0.000005934 -0.000000738 23 8 0.000000697 -0.000011094 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033702 RMS 0.000008371 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027330 RMS 0.000005771 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 --- -0.06665 0.00118 0.00456 0.00738 0.00991 Eigenvalues --- 0.01020 0.01238 0.01358 0.01536 0.01942 Eigenvalues --- 0.02041 0.02390 0.02755 0.02934 0.03262 Eigenvalues --- 0.03679 0.03712 0.04379 0.04398 0.04539 Eigenvalues --- 0.05014 0.06276 0.06444 0.07149 0.07580 Eigenvalues --- 0.08098 0.08522 0.10398 0.10505 0.11170 Eigenvalues --- 0.11261 0.12846 0.13673 0.13770 0.17239 Eigenvalues --- 0.17685 0.18671 0.22085 0.25577 0.28212 Eigenvalues --- 0.31353 0.32022 0.32058 0.32731 0.34166 Eigenvalues --- 0.34840 0.35572 0.36097 0.36145 0.36429 Eigenvalues --- 0.38301 0.39270 0.39715 0.41003 0.42421 Eigenvalues --- 0.42485 0.47202 0.50680 0.57612 0.64737 Eigenvalues --- 0.71277 1.17469 1.18628 Eigenvectors required to have negative eigenvalues: R4 R13 R22 D49 D50 1 -0.55763 -0.55756 0.14087 -0.13657 0.13655 R14 R11 R2 D8 D33 1 -0.12662 0.12605 0.12604 0.12276 -0.12275 Angle between quadratic step and forces= 70.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81664 0.00002 0.00000 0.00005 0.00005 2.81670 R2 2.63247 0.00001 0.00000 0.00002 0.00002 2.63249 R3 2.08316 0.00001 0.00000 0.00001 0.00001 2.08317 R4 4.08622 0.00000 0.00000 0.00010 0.00010 4.08632 R5 2.87792 0.00002 0.00000 0.00007 0.00007 2.87799 R6 2.12802 0.00001 0.00000 0.00003 0.00003 2.12805 R7 2.12107 0.00001 0.00000 0.00001 0.00001 2.12108 R8 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R9 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R10 2.12107 0.00001 0.00000 0.00001 0.00001 2.12108 R11 2.63251 -0.00002 0.00000 -0.00002 -0.00002 2.63249 R12 2.08318 -0.00001 0.00000 -0.00001 -0.00001 2.08317 R13 4.08639 0.00000 0.00000 -0.00007 -0.00007 4.08632 R14 2.64046 -0.00003 0.00000 -0.00006 -0.00006 2.64040 R15 2.07991 -0.00001 0.00000 -0.00002 -0.00002 2.07989 R16 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R17 4.21771 0.00000 0.00000 0.00004 0.00004 4.21775 R18 4.21746 0.00000 0.00000 0.00029 0.00029 4.21775 R19 2.81423 -0.00001 0.00000 0.00000 0.00000 2.81424 R20 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R21 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R22 2.66167 0.00000 0.00000 -0.00001 -0.00001 2.66166 R23 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 R24 2.81426 -0.00001 0.00000 -0.00003 -0.00003 2.81424 R25 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R26 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R27 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 A1 2.09304 0.00000 0.00000 -0.00002 -0.00002 2.09302 A2 2.02904 0.00000 0.00000 0.00003 0.00003 2.02907 A3 2.09391 0.00000 0.00000 0.00000 0.00000 2.09392 A4 1.98201 -0.00001 0.00000 -0.00001 -0.00001 1.98199 A5 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A6 1.92130 0.00000 0.00000 0.00001 0.00001 1.92130 A7 1.90380 0.00000 0.00000 -0.00003 -0.00003 1.90377 A8 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A9 1.85768 0.00000 0.00000 0.00003 0.00003 1.85771 A10 1.98202 -0.00001 0.00000 -0.00003 -0.00003 1.98199 A11 1.90379 0.00000 0.00000 -0.00002 -0.00002 1.90377 A12 1.91884 0.00000 0.00000 0.00006 0.00006 1.91890 A13 1.87549 0.00000 0.00000 -0.00003 -0.00003 1.87546 A14 1.92125 0.00000 0.00000 0.00005 0.00005 1.92130 A15 1.85775 0.00000 0.00000 -0.00004 -0.00004 1.85771 A16 2.09303 0.00001 0.00000 0.00000 0.00000 2.09302 A17 2.02906 0.00000 0.00000 0.00001 0.00001 2.02907 A18 2.09396 -0.00001 0.00000 -0.00004 -0.00004 2.09392 A19 2.06324 0.00001 0.00000 0.00002 0.00002 2.06326 A20 2.10720 -0.00001 0.00000 -0.00003 -0.00003 2.10716 A21 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A22 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A23 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A24 2.10011 0.00000 0.00000 0.00002 0.00002 2.10013 A25 1.74432 0.00000 0.00000 -0.00004 -0.00004 1.74428 A26 1.74437 0.00000 0.00000 -0.00009 -0.00009 1.74428 A27 1.90274 -0.00001 0.00000 -0.00002 -0.00002 1.90272 A28 2.35205 0.00000 0.00000 -0.00002 -0.00002 2.35203 A29 2.02836 0.00001 0.00000 0.00003 0.00003 2.02839 A30 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A31 2.10334 -0.00001 0.00000 -0.00006 -0.00006 2.10329 A32 2.20167 0.00001 0.00000 0.00003 0.00003 2.20170 A33 1.86746 0.00000 0.00000 0.00002 0.00002 1.86748 A34 2.20170 0.00000 0.00000 0.00001 0.00001 2.20170 A35 2.10328 -0.00001 0.00000 0.00001 0.00001 2.10329 A36 1.90274 -0.00001 0.00000 -0.00002 -0.00002 1.90272 A37 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A38 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A39 1.88431 0.00001 0.00000 0.00002 0.00002 1.88433 A40 1.82558 0.00000 0.00000 -0.00006 -0.00006 1.82552 A41 1.82545 0.00000 0.00000 0.00007 0.00007 1.82552 D1 -0.56217 0.00000 0.00000 -0.00004 -0.00004 -0.56220 D2 1.54493 0.00000 0.00000 -0.00009 -0.00009 1.54484 D3 -2.72208 0.00000 0.00000 -0.00006 -0.00006 -2.72214 D4 2.96488 0.00000 0.00000 -0.00009 -0.00009 2.96480 D5 -1.21120 0.00000 0.00000 -0.00014 -0.00014 -1.21134 D6 0.80497 0.00000 0.00000 -0.00011 -0.00011 0.80486 D7 0.58780 0.00000 0.00000 -0.00003 -0.00003 0.58778 D8 -2.72346 0.00000 0.00000 0.00008 0.00008 -2.72339 D9 -2.95360 0.00000 0.00000 0.00003 0.00003 -2.95357 D10 0.01831 0.00000 0.00000 0.00013 0.00013 0.01845 D11 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D12 2.09106 0.00000 0.00000 -0.00003 -0.00003 2.09103 D13 -2.16120 0.00000 0.00000 -0.00005 -0.00005 -2.16125 D14 -2.09112 0.00000 0.00000 0.00009 0.00009 -2.09103 D15 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D16 2.03091 0.00000 0.00000 -0.00001 -0.00001 2.03091 D17 2.16119 0.00000 0.00000 0.00006 0.00006 2.16125 D18 -2.03090 0.00000 0.00000 -0.00001 -0.00001 -2.03091 D19 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D20 0.58988 0.00000 0.00000 0.00009 0.00009 0.58997 D21 -1.60629 0.00000 0.00000 0.00009 0.00009 -1.60620 D22 2.61725 0.00000 0.00000 0.00009 0.00009 2.61735 D23 0.56218 0.00000 0.00000 0.00002 0.00002 0.56220 D24 -2.96472 0.00000 0.00000 -0.00007 -0.00007 -2.96480 D25 -1.54492 0.00000 0.00000 0.00008 0.00008 -1.54484 D26 1.21135 0.00000 0.00000 -0.00001 -0.00001 1.21134 D27 2.72202 0.00000 0.00000 0.00012 0.00012 2.72214 D28 -0.80488 0.00000 0.00000 0.00003 0.00003 -0.80486 D29 1.60615 0.00000 0.00000 0.00006 0.00006 1.60620 D30 -0.58999 0.00000 0.00000 0.00001 0.00001 -0.58997 D31 -2.61739 0.00000 0.00000 0.00004 0.00004 -2.61735 D32 -0.58767 -0.00001 0.00000 -0.00010 -0.00010 -0.58778 D33 2.72346 0.00000 0.00000 -0.00007 -0.00007 2.72339 D34 2.95359 0.00000 0.00000 -0.00002 -0.00002 2.95357 D35 -0.01846 0.00000 0.00000 0.00001 0.00001 -0.01845 D36 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D37 -2.97272 0.00000 0.00000 -0.00001 -0.00001 -2.97273 D38 2.97268 0.00000 0.00000 0.00005 0.00005 2.97273 D39 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D40 0.35148 0.00000 0.00000 -0.00010 -0.00010 0.35138 D41 -0.35135 0.00000 0.00000 -0.00003 -0.00003 -0.35138 D42 0.00563 0.00000 0.00000 0.00003 0.00003 0.00566 D43 2.68736 0.00000 0.00000 -0.00001 -0.00001 2.68735 D44 -3.12580 0.00000 0.00000 0.00003 0.00003 -3.12578 D45 -0.44407 0.00000 0.00000 -0.00001 -0.00001 -0.44409 D46 -0.00916 0.00000 0.00000 -0.00005 -0.00005 -0.00921 D47 3.12439 0.00000 0.00000 -0.00005 -0.00005 3.12435 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 2.64818 0.00000 0.00000 0.00007 0.00007 2.64825 D50 -2.64832 0.00000 0.00000 0.00007 0.00007 -2.64825 D51 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D52 2.43681 0.00000 0.00000 0.00005 0.00005 2.43687 D53 -1.25821 0.00000 0.00000 -0.00002 -0.00002 -1.25822 D54 -0.00564 0.00000 0.00000 -0.00003 -0.00003 -0.00566 D55 3.12581 0.00000 0.00000 -0.00003 -0.00003 3.12578 D56 -2.68726 0.00000 0.00000 -0.00009 -0.00009 -2.68735 D57 0.44419 0.00000 0.00000 -0.00010 -0.00010 0.44409 D58 1.25820 0.00000 0.00000 0.00003 0.00003 1.25822 D59 -2.43698 0.00000 0.00000 0.00011 0.00011 -2.43687 D60 0.00916 0.00000 0.00000 0.00004 0.00004 0.00921 D61 -3.12440 0.00000 0.00000 0.00005 0.00005 -3.12435 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000231 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-7.104852D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,6) 1.393 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1024 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1623 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5229 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1261 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1224 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1261 -DE/DX = 0.0 ! ! R10 R(3,14) 1.1224 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R12 R(4,11) 1.1024 -DE/DX = 0.0 ! ! R13 R(4,16) 2.1624 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3973 -DE/DX = 0.0 ! ! R15 R(5,12) 1.1006 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1006 -DE/DX = 0.0 ! ! R17 R(9,21) 2.2319 -DE/DX = 0.0 ! ! R18 R(14,20) 2.2318 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R20 R(15,19) 1.409 -DE/DX = 0.0 ! ! R21 R(15,23) 1.2206 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R26 R(18,19) 1.409 -DE/DX = 0.0 ! ! R27 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9225 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.2555 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.9724 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.5605 -DE/DX = 0.0 ! ! A5 A(1,2,8) 107.4568 -DE/DX = 0.0 ! ! A6 A(1,2,9) 110.0822 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.08 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.9435 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.4372 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.5613 -DE/DX = 0.0 ! ! A11 A(2,3,7) 109.0794 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.9412 -DE/DX = 0.0 ! ! A13 A(4,3,7) 107.4578 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.0797 -DE/DX = 0.0 ! ! A15 A(7,3,14) 106.441 -DE/DX = 0.0 ! ! A16 A(3,4,5) 119.9217 -DE/DX = 0.0 ! ! A17 A(3,4,11) 116.2565 -DE/DX = 0.0 ! ! A18 A(5,4,11) 119.975 -DE/DX = 0.0 ! ! A19 A(4,5,6) 118.2152 -DE/DX = 0.0 ! ! A20 A(4,5,12) 120.7335 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.3278 -DE/DX = 0.0 ! ! A22 A(1,6,5) 118.2162 -DE/DX = 0.0 ! ! A23 A(1,6,13) 120.7319 -DE/DX = 0.0 ! ! A24 A(5,6,13) 120.3272 -DE/DX = 0.0 ! ! A25 A(2,9,21) 99.9422 -DE/DX = 0.0 ! ! A26 A(3,14,20) 99.9452 -DE/DX = 0.0 ! ! A27 A(16,15,19) 109.0188 -DE/DX = 0.0 ! ! A28 A(16,15,23) 134.7626 -DE/DX = 0.0 ! ! A29 A(19,15,23) 116.2164 -DE/DX = 0.0 ! ! A30 A(15,16,17) 106.9987 -DE/DX = 0.0 ! ! A31 A(15,16,20) 120.5128 -DE/DX = 0.0 ! ! A32 A(17,16,20) 126.1466 -DE/DX = 0.0 ! ! A33 A(16,17,18) 106.9974 -DE/DX = 0.0 ! ! A34 A(16,17,21) 126.1479 -DE/DX = 0.0 ! ! A35 A(18,17,21) 120.5092 -DE/DX = 0.0 ! ! A36 A(17,18,19) 109.0191 -DE/DX = 0.0 ! ! A37 A(17,18,22) 134.7615 -DE/DX = 0.0 ! ! A38 A(19,18,22) 116.2172 -DE/DX = 0.0 ! ! A39 A(15,19,18) 107.9633 -DE/DX = 0.0 ! ! A40 A(14,20,16) 104.5981 -DE/DX = 0.0 ! ! A41 A(9,21,17) 104.5906 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -32.2098 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 88.5182 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -155.9637 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 169.8752 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -69.3968 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 46.1213 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 33.6786 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -156.043 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) -169.2291 -DE/DX = 0.0 ! ! D10 D(10,1,6,13) 1.0493 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0025 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 119.8088 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -123.8274 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -119.8124 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -0.0011 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 116.3626 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 123.8269 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -116.3618 -DE/DX = 0.0 ! ! D19 D(9,2,3,14) 0.0019 -DE/DX = 0.0 ! ! D20 D(1,2,9,21) 33.7978 -DE/DX = 0.0 ! ! D21 D(3,2,9,21) -92.0337 -DE/DX = 0.0 ! ! D22 D(8,2,9,21) 149.9575 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 32.2108 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -169.866 -DE/DX = 0.0 ! ! D25 D(7,3,4,5) -88.5177 -DE/DX = 0.0 ! ! D26 D(7,3,4,11) 69.4055 -DE/DX = 0.0 ! ! D27 D(14,3,4,5) 155.9604 -DE/DX = 0.0 ! ! D28 D(14,3,4,11) -46.1164 -DE/DX = 0.0 ! ! D29 D(2,3,14,20) 92.0253 -DE/DX = 0.0 ! ! D30 D(4,3,14,20) -33.8037 -DE/DX = 0.0 ! ! D31 D(7,3,14,20) -149.9654 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -33.6711 -DE/DX = 0.0 ! ! D33 D(3,4,5,12) 156.0426 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 169.2284 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -1.0578 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -0.0052 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -170.3244 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) 170.3219 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) 0.0027 -DE/DX = 0.0 ! ! D40 D(2,9,21,17) 20.1382 -DE/DX = 0.0 ! ! D41 D(3,14,20,16) -20.1307 -DE/DX = 0.0 ! ! D42 D(19,15,16,17) 0.3227 -DE/DX = 0.0 ! ! D43 D(19,15,16,20) 153.9746 -DE/DX = 0.0 ! ! D44 D(23,15,16,17) -179.0954 -DE/DX = 0.0 ! ! D45 D(23,15,16,20) -25.4435 -DE/DX = 0.0 ! ! D46 D(16,15,19,18) -0.5249 -DE/DX = 0.0 ! ! D47 D(23,15,19,18) 179.0146 -DE/DX = 0.0 ! ! D48 D(15,16,17,18) 0.0001 -DE/DX = 0.0 ! ! D49 D(15,16,17,21) 151.7295 -DE/DX = 0.0 ! ! D50 D(20,16,17,18) -151.7377 -DE/DX = 0.0 ! ! D51 D(20,16,17,21) -0.0084 -DE/DX = 0.0 ! ! D52 D(15,16,20,14) 139.6192 -DE/DX = 0.0 ! ! D53 D(17,16,20,14) -72.0899 -DE/DX = 0.0 ! ! D54 D(16,17,18,19) -0.3229 -DE/DX = 0.0 ! ! D55 D(16,17,18,22) 179.0955 -DE/DX = 0.0 ! ! D56 D(21,17,18,19) -153.9684 -DE/DX = 0.0 ! ! D57 D(21,17,18,22) 25.45 -DE/DX = 0.0 ! ! D58 D(16,17,21,9) 72.0894 -DE/DX = 0.0 ! ! D59 D(18,17,21,9) -139.6285 -DE/DX = 0.0 ! ! D60 D(17,18,19,15) 0.5249 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 19 12:50:50 2015.