Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7052. 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 02-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition S tates and Reactivity\Real\endo_prod.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- endo_prod --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.58279 1.1123 -1.42804 C 0.16452 0.62936 -1.42804 C 0.16465 -0.68063 -1.43936 C 1.58278 -1.16963 -1.42823 O 2.37744 -0.02867 -1.42817 H -0.66156 1.30146 -1.428 H -0.66144 -1.35273 -1.43928 O 2.02093 2.21443 -1.42806 O 2.02092 -2.27178 -1.42823 C 0.14742 -1.43412 -0.02799 C 0.14757 1.42333 -0.03904 C 1.27172 0.73437 -0.03898 C 1.27171 -0.73913 -0.03936 H 0.16414 -2.50832 -0.0282 H 0.16431 2.49753 -0.03884 H 2.22062 1.2349 -0.03869 H 2.22061 -1.23968 -0.03966 C -1.22548 -0.78459 -0.03875 H -1.76919 -1.14467 -0.90666 H -1.76803 -1.1438 0.83026 C -1.22547 0.77987 -0.0396 H -1.76917 1.13995 0.82832 H -1.76802 1.13908 -0.9086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4982 estimate D2E/DX2 ! ! R2 R(1,5) 1.3904 estimate D2E/DX2 ! ! R3 R(1,8) 1.186 estimate D2E/DX2 ! ! R4 R(2,3) 1.31 estimate D2E/DX2 ! ! R5 R(2,6) 1.065 estimate D2E/DX2 ! ! R6 R(2,11) 1.6 estimate D2E/DX2 ! ! R7 R(3,4) 1.5001 estimate D2E/DX2 ! ! R8 R(3,7) 1.065 estimate D2E/DX2 ! ! R9 R(3,10) 1.6 estimate D2E/DX2 ! ! R10 R(4,5) 1.3904 estimate D2E/DX2 ! ! R11 R(4,9) 1.186 estimate D2E/DX2 ! ! R12 R(10,13) 1.3218 estimate D2E/DX2 ! ! R13 R(10,14) 1.0743 estimate D2E/DX2 ! ! R14 R(10,18) 1.5188 estimate D2E/DX2 ! ! R15 R(11,12) 1.3185 estimate D2E/DX2 ! ! R16 R(11,15) 1.0743 estimate D2E/DX2 ! ! R17 R(11,21) 1.5163 estimate D2E/DX2 ! ! R18 R(12,13) 1.4735 estimate D2E/DX2 ! ! R19 R(12,16) 1.0728 estimate D2E/DX2 ! ! R20 R(13,17) 1.0728 estimate D2E/DX2 ! ! R21 R(18,19) 1.0856 estimate D2E/DX2 ! ! R22 R(18,20) 1.0856 estimate D2E/DX2 ! ! R23 R(18,21) 1.5645 estimate D2E/DX2 ! ! R24 R(21,22) 1.0856 estimate D2E/DX2 ! ! R25 R(21,23) 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,5) 106.0516 estimate D2E/DX2 ! ! A2 A(2,1,8) 130.4844 estimate D2E/DX2 ! ! A3 A(5,1,8) 123.464 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.7981 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.0633 estimate D2E/DX2 ! ! A6 A(1,2,11) 81.3771 estimate D2E/DX2 ! ! A7 A(3,2,6) 129.1361 estimate D2E/DX2 ! ! A8 A(3,2,11) 120.2458 estimate D2E/DX2 ! ! A9 A(6,2,11) 71.2508 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.0254 estimate D2E/DX2 ! ! A11 A(2,3,7) 129.1244 estimate D2E/DX2 ! ! A12 A(2,3,10) 117.5996 estimate D2E/DX2 ! ! A13 A(4,3,7) 121.8423 estimate D2E/DX2 ! ! A14 A(4,3,10) 81.3805 estimate D2E/DX2 ! ! A15 A(7,3,10) 72.2047 estimate D2E/DX2 ! ! A16 A(3,4,5) 105.831 estimate D2E/DX2 ! ! A17 A(3,4,9) 130.7027 estimate D2E/DX2 ! ! A18 A(5,4,9) 123.4646 estimate D2E/DX2 ! ! A19 A(1,5,4) 110.2875 estimate D2E/DX2 ! ! A20 A(3,10,13) 74.6712 estimate D2E/DX2 ! ! A21 A(3,10,14) 118.0685 estimate D2E/DX2 ! ! A22 A(3,10,18) 78.5854 estimate D2E/DX2 ! ! A23 A(13,10,14) 120.8292 estimate D2E/DX2 ! ! A24 A(13,10,18) 122.952 estimate D2E/DX2 ! ! A25 A(14,10,18) 116.2102 estimate D2E/DX2 ! ! A26 A(2,11,12) 74.4373 estimate D2E/DX2 ! ! A27 A(2,11,15) 119.7469 estimate D2E/DX2 ! ! A28 A(2,11,21) 78.3867 estimate D2E/DX2 ! ! A29 A(12,11,15) 120.6103 estimate D2E/DX2 ! ! A30 A(12,11,21) 123.3874 estimate D2E/DX2 ! ! A31 A(15,11,21) 116.0023 estimate D2E/DX2 ! ! A32 A(11,12,13) 121.5027 estimate D2E/DX2 ! ! A33 A(11,12,16) 120.6857 estimate D2E/DX2 ! ! A34 A(13,12,16) 117.8116 estimate D2E/DX2 ! ! A35 A(10,13,12) 121.7215 estimate D2E/DX2 ! ! A36 A(10,13,17) 120.4643 estimate D2E/DX2 ! ! A37 A(12,13,17) 117.8116 estimate D2E/DX2 ! ! A38 A(10,18,19) 108.4535 estimate D2E/DX2 ! ! A39 A(10,18,20) 107.7326 estimate D2E/DX2 ! ! A40 A(10,18,21) 115.3182 estimate D2E/DX2 ! ! A41 A(19,18,20) 106.2547 estimate D2E/DX2 ! ! A42 A(19,18,21) 109.345 estimate D2E/DX2 ! ! A43 A(20,18,21) 109.3485 estimate D2E/DX2 ! ! A44 A(11,21,18) 115.1099 estimate D2E/DX2 ! ! A45 A(11,21,22) 108.2069 estimate D2E/DX2 ! ! A46 A(11,21,23) 108.205 estimate D2E/DX2 ! ! A47 A(18,21,22) 109.3448 estimate D2E/DX2 ! ! A48 A(18,21,23) 109.3486 estimate D2E/DX2 ! ! A49 A(22,21,23) 106.2548 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.5172 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -179.9972 estimate D2E/DX2 ! ! D3 D(5,1,2,11) 118.5973 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 179.4761 estimate D2E/DX2 ! ! D5 D(8,1,2,6) -0.0039 estimate D2E/DX2 ! ! D6 D(8,1,2,11) -61.4094 estimate D2E/DX2 ! ! D7 D(2,1,5,4) -0.0009 estimate D2E/DX2 ! ! D8 D(8,1,5,4) -179.9949 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.7887 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 179.7609 estimate D2E/DX2 ! ! D11 D(1,2,3,10) 90.8677 estimate D2E/DX2 ! ! D12 D(6,2,3,4) -179.7795 estimate D2E/DX2 ! ! D13 D(6,2,3,7) -0.8073 estimate D2E/DX2 ! ! D14 D(6,2,3,10) -89.7005 estimate D2E/DX2 ! ! D15 D(11,2,3,4) -90.0788 estimate D2E/DX2 ! ! D16 D(11,2,3,7) 88.8933 estimate D2E/DX2 ! ! D17 D(11,2,3,10) 0.0001 estimate D2E/DX2 ! ! D18 D(1,2,11,12) -44.538 estimate D2E/DX2 ! ! D19 D(1,2,11,15) 72.1827 estimate D2E/DX2 ! ! D20 D(1,2,11,21) -174.3607 estimate D2E/DX2 ! ! D21 D(3,2,11,12) 62.2514 estimate D2E/DX2 ! ! D22 D(3,2,11,15) 178.9721 estimate D2E/DX2 ! ! D23 D(3,2,11,21) -67.5713 estimate D2E/DX2 ! ! D24 D(6,2,11,12) -172.7438 estimate D2E/DX2 ! ! D25 D(6,2,11,15) -56.0231 estimate D2E/DX2 ! ! D26 D(6,2,11,21) 57.4335 estimate D2E/DX2 ! ! D27 D(2,3,4,5) -0.7881 estimate D2E/DX2 ! ! D28 D(2,3,4,9) 179.6957 estimate D2E/DX2 ! ! D29 D(7,3,4,5) -179.8495 estimate D2E/DX2 ! ! D30 D(7,3,4,9) 0.6343 estimate D2E/DX2 ! ! D31 D(10,3,4,5) -117.1083 estimate D2E/DX2 ! ! D32 D(10,3,4,9) 63.3755 estimate D2E/DX2 ! ! D33 D(2,3,10,13) -61.8566 estimate D2E/DX2 ! ! D34 D(2,3,10,14) -178.9889 estimate D2E/DX2 ! ! D35 D(2,3,10,18) 67.2469 estimate D2E/DX2 ! ! D36 D(4,3,10,13) 45.1692 estimate D2E/DX2 ! ! D37 D(4,3,10,14) -71.963 estimate D2E/DX2 ! ! D38 D(4,3,10,18) 174.2728 estimate D2E/DX2 ! ! D39 D(7,3,10,13) 172.6921 estimate D2E/DX2 ! ! D40 D(7,3,10,14) 55.5598 estimate D2E/DX2 ! ! D41 D(7,3,10,18) -58.2044 estimate D2E/DX2 ! ! D42 D(3,4,5,1) 0.4459 estimate D2E/DX2 ! ! D43 D(9,4,5,1) -179.9938 estimate D2E/DX2 ! ! D44 D(3,10,13,12) 66.1502 estimate D2E/DX2 ! ! D45 D(3,10,13,17) -114.4433 estimate D2E/DX2 ! ! D46 D(14,10,13,12) -179.9853 estimate D2E/DX2 ! ! D47 D(14,10,13,17) -0.5789 estimate D2E/DX2 ! ! D48 D(18,10,13,12) 1.1257 estimate D2E/DX2 ! ! D49 D(18,10,13,17) -179.4679 estimate D2E/DX2 ! ! D50 D(3,10,18,19) 58.8499 estimate D2E/DX2 ! ! D51 D(3,10,18,20) 173.464 estimate D2E/DX2 ! ! D52 D(3,10,18,21) -64.119 estimate D2E/DX2 ! ! D53 D(13,10,18,19) 121.9604 estimate D2E/DX2 ! ! D54 D(13,10,18,20) -123.4255 estimate D2E/DX2 ! ! D55 D(13,10,18,21) -1.0085 estimate D2E/DX2 ! ! D56 D(14,10,18,19) -56.9763 estimate D2E/DX2 ! ! D57 D(14,10,18,20) 57.6378 estimate D2E/DX2 ! ! D58 D(14,10,18,21) -179.9451 estimate D2E/DX2 ! ! D59 D(2,11,12,13) -64.2944 estimate D2E/DX2 ! ! D60 D(2,11,12,16) 115.7032 estimate D2E/DX2 ! ! D61 D(15,11,12,13) -179.9952 estimate D2E/DX2 ! ! D62 D(15,11,12,16) 0.0024 estimate D2E/DX2 ! ! D63 D(21,11,12,13) -0.0045 estimate D2E/DX2 ! ! D64 D(21,11,12,16) 179.9931 estimate D2E/DX2 ! ! D65 D(2,11,21,18) 62.443 estimate D2E/DX2 ! ! D66 D(2,11,21,22) -174.9244 estimate D2E/DX2 ! ! D67 D(2,11,21,23) -60.1931 estimate D2E/DX2 ! ! D68 D(12,11,21,18) 0.0549 estimate D2E/DX2 ! ! D69 D(12,11,21,22) 122.6875 estimate D2E/DX2 ! ! D70 D(12,11,21,23) -122.5812 estimate D2E/DX2 ! ! D71 D(15,11,21,18) -179.954 estimate D2E/DX2 ! ! D72 D(15,11,21,22) -57.3214 estimate D2E/DX2 ! ! D73 D(15,11,21,23) 57.4098 estimate D2E/DX2 ! ! D74 D(11,12,13,10) -0.601 estimate D2E/DX2 ! ! D75 D(11,12,13,17) 179.9775 estimate D2E/DX2 ! ! D76 D(16,12,13,10) 179.4014 estimate D2E/DX2 ! ! D77 D(16,12,13,17) -0.0202 estimate D2E/DX2 ! ! D78 D(10,18,21,11) 0.3966 estimate D2E/DX2 ! ! D79 D(10,18,21,22) -121.6247 estimate D2E/DX2 ! ! D80 D(10,18,21,23) 122.4185 estimate D2E/DX2 ! ! D81 D(19,18,21,11) -122.0974 estimate D2E/DX2 ! ! D82 D(19,18,21,22) 115.8813 estimate D2E/DX2 ! ! D83 D(19,18,21,23) -0.0756 estimate D2E/DX2 ! ! D84 D(20,18,21,11) 121.9457 estimate D2E/DX2 ! ! D85 D(20,18,21,22) -0.0755 estimate D2E/DX2 ! ! D86 D(20,18,21,23) -116.0324 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.582787 1.112301 -1.428041 2 6 0 0.164518 0.629359 -1.428041 3 6 0 0.164647 -0.680633 -1.439356 4 6 0 1.582785 -1.169628 -1.428227 5 8 0 2.377439 -0.028668 -1.428169 6 1 0 -0.661560 1.301465 -1.427999 7 1 0 -0.661435 -1.352734 -1.439285 8 8 0 2.020929 2.214429 -1.428059 9 8 0 2.020919 -2.271782 -1.428229 10 6 0 0.147417 -1.434116 -0.027986 11 6 0 0.147575 1.423327 -0.039039 12 6 0 1.271720 0.734366 -0.038979 13 6 0 1.271710 -0.739127 -0.039361 14 1 0 0.164141 -2.508323 -0.028199 15 1 0 0.164314 2.497533 -0.038836 16 1 0 2.220622 1.234903 -0.038688 17 1 0 2.220605 -1.239677 -0.039662 18 6 0 -1.225482 -0.784593 -0.038748 19 1 0 -1.769193 -1.144672 -0.906656 20 1 0 -1.768032 -1.143797 0.830260 21 6 0 -1.225472 0.779866 -0.039596 22 1 0 -1.769170 1.139950 0.828318 23 1 0 -1.768024 1.139080 -0.908598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498239 0.000000 3 C 2.286015 1.310041 0.000000 4 C 2.281929 2.290815 1.500118 0.000000 5 O 1.390425 2.308683 2.306867 1.390419 0.000000 6 H 2.252304 1.064956 2.147431 3.338171 3.317343 7 H 3.333625 2.147328 1.064955 2.251705 3.314820 8 O 1.186025 2.441046 3.439084 3.412303 2.271251 9 O 3.412327 3.444248 2.444918 1.186046 2.271270 10 C 3.241093 2.493668 1.600000 2.022600 2.984761 11 C 2.021360 1.600000 2.527415 3.273085 3.001711 12 C 1.472783 1.779442 2.277914 2.377386 1.932533 13 C 2.335163 2.242111 1.785776 1.486960 1.912113 14 H 4.132920 3.435783 2.309072 2.400986 3.606562 15 H 2.420914 2.328083 3.473068 4.170197 3.634538 16 H 1.533677 2.554320 3.139775 2.849461 1.884638 17 H 2.804676 3.106185 2.549242 1.529652 1.849078 18 C 3.662611 2.421053 1.976100 3.156782 3.934839 19 H 4.074499 2.675494 2.058844 3.392405 4.325737 20 H 4.627946 3.461034 3.016774 4.040966 4.850664 21 C 3.150335 1.970408 2.454550 3.689869 3.944975 22 H 4.040734 3.015130 3.492351 4.654218 4.863308 23 H 3.390939 2.065032 2.707079 4.102202 4.338024 6 7 8 9 10 6 H 0.000000 7 H 2.654223 0.000000 8 O 2.833593 4.463166 0.000000 9 O 4.468085 2.835453 4.486211 0.000000 10 C 3.177717 1.628689 4.333836 2.484427 0.000000 11 C 1.612066 3.212740 2.462656 4.369565 2.857465 12 C 2.447151 3.170793 2.163664 3.395326 2.442641 13 C 3.135261 2.464417 3.348627 2.199842 1.321807 14 H 4.141945 2.002030 5.264186 2.337447 1.074337 15 H 2.010577 4.179435 2.336046 5.303185 3.931701 16 H 3.200248 4.118712 1.711636 3.777241 3.379639 17 H 4.085554 3.205913 3.728050 1.741619 2.082319 18 C 2.568981 1.613207 4.632872 3.831646 1.518831 19 H 2.735368 1.246639 5.091213 3.988404 2.128199 20 H 3.507609 2.533583 5.543817 4.552942 2.118919 21 C 1.586734 2.612517 3.811157 4.666895 2.605125 22 H 2.518701 3.547191 4.539889 5.576441 3.321502 23 H 1.233049 2.777643 3.972704 5.124459 3.326519 11 12 13 14 15 11 C 0.000000 12 C 1.318472 0.000000 13 C 2.437188 1.473493 0.000000 14 H 3.931700 3.426643 2.087316 0.000000 15 H 1.074337 2.082092 3.420862 5.005868 0.000000 16 H 2.081593 1.072825 2.190258 4.270944 2.413015 17 H 3.374766 2.190258 1.072825 2.416328 4.265568 18 C 2.600038 2.922885 2.497606 2.214139 3.564251 19 H 3.319846 3.678423 3.188065 2.523690 4.213932 20 H 3.318939 3.677386 3.187480 2.516382 4.212905 21 C 1.516344 2.497606 2.922885 3.569782 2.209499 22 H 2.122857 3.188058 3.678416 4.216777 2.516614 23 H 2.122839 3.187487 3.677392 4.220416 2.517104 16 17 18 19 20 16 H 0.000000 17 H 2.474580 0.000000 18 C 3.994246 3.476006 0.000000 19 H 4.725925 4.084017 1.085607 0.000000 20 H 4.724685 4.083526 1.085616 1.736916 0.000000 21 C 3.476007 3.994246 1.564459 2.179741 2.179793 22 H 4.084012 4.725920 2.179739 2.868733 2.283748 23 H 4.083531 4.724690 2.179795 2.283753 2.869695 21 22 23 21 C 0.000000 22 H 1.085607 0.000000 23 H 1.085616 1.736916 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 0.529725 1.416290 -0.307133 2 6 0 -0.525572 0.485967 -0.822465 3 6 0 -0.046603 -0.733356 -0.829368 4 6 0 1.357219 -0.710307 -0.301059 5 8 0 1.632883 0.622076 -0.014649 6 1 0 -1.485954 0.832600 -1.125193 7 1 0 -0.519586 -1.639448 -1.128389 8 8 0 0.510205 2.591773 -0.150560 9 8 0 2.136964 -1.589088 -0.138438 10 6 0 -0.268792 -1.624467 0.480805 11 6 0 -1.301007 1.039986 0.462744 12 6 0 -0.075962 0.778564 0.874195 13 6 0 0.458450 -0.594598 0.877871 14 1 0 0.135299 -2.619872 0.489640 15 1 0 -1.676064 2.046724 0.466090 16 1 0 0.565659 1.566311 1.218766 17 1 0 1.463263 -0.739728 1.224628 18 6 0 -1.691700 -1.482642 -0.031121 19 1 0 -1.737376 -1.889744 -1.036469 20 1 0 -2.327965 -2.113838 0.581512 21 6 0 -2.258678 -0.024546 -0.036192 22 1 0 -3.156382 0.014344 0.573036 23 1 0 -2.563794 0.239224 -1.044106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4464478 1.4186164 0.8394538 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 937.3998005873 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 1.68D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -604.589216993 A.U. after 19 cycles NFock= 19 Conv=0.55D-08 -V/T= 1.9911 ********************************************************************** 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) (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) (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) (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 -- -20.45052 -20.39166 -20.38095 -11.33821 -11.33028 Alpha occ. eigenvalues -- -11.26741 -11.26379 -11.25071 -11.25017 -11.24192 Alpha occ. eigenvalues -- -11.23679 -11.21527 -11.20653 -1.57407 -1.45018 Alpha occ. eigenvalues -- -1.38457 -1.37480 -1.26762 -1.16694 -1.08820 Alpha occ. eigenvalues -- -1.06122 -0.94406 -0.91240 -0.88705 -0.87114 Alpha occ. eigenvalues -- -0.86639 -0.73995 -0.73734 -0.72045 -0.71099 Alpha occ. eigenvalues -- -0.70190 -0.69074 -0.64893 -0.61167 -0.59935 Alpha occ. eigenvalues -- -0.59165 -0.58337 -0.55902 -0.51369 -0.50987 Alpha occ. eigenvalues -- -0.47939 -0.47488 -0.44153 -0.41378 -0.38857 Alpha occ. eigenvalues -- -0.35537 -0.27295 Alpha virt. eigenvalues -- 0.00608 0.12326 0.18814 0.22438 0.22738 Alpha virt. eigenvalues -- 0.24198 0.26273 0.27681 0.28953 0.31746 Alpha virt. eigenvalues -- 0.32554 0.33700 0.33939 0.37943 0.40744 Alpha virt. eigenvalues -- 0.41290 0.42050 0.44348 0.45690 0.49427 Alpha virt. eigenvalues -- 0.51875 0.56423 0.59633 0.63748 0.64882 Alpha virt. eigenvalues -- 0.70892 0.74784 0.78844 0.79580 0.85004 Alpha virt. eigenvalues -- 0.86703 0.88533 0.88669 0.93815 0.96026 Alpha virt. eigenvalues -- 0.96770 0.98101 0.99543 1.04045 1.06713 Alpha virt. eigenvalues -- 1.07108 1.09387 1.13782 1.14350 1.16261 Alpha virt. eigenvalues -- 1.16850 1.17315 1.20502 1.21551 1.22075 Alpha virt. eigenvalues -- 1.25883 1.26000 1.28417 1.30715 1.31275 Alpha virt. eigenvalues -- 1.34159 1.35076 1.35738 1.37542 1.38776 Alpha virt. eigenvalues -- 1.39967 1.42142 1.47238 1.55711 1.59191 Alpha virt. eigenvalues -- 1.68474 1.76802 1.89452 1.90834 1.97711 Alpha virt. eigenvalues -- 1.98558 2.00637 2.05080 2.08149 2.12193 Alpha virt. eigenvalues -- 2.16292 2.17135 2.27999 2.30638 2.42511 Alpha virt. eigenvalues -- 2.47632 2.59431 2.68037 2.84760 3.05916 Alpha virt. eigenvalues -- 3.37514 3.54487 3.92701 4.03635 4.21294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.607606 -0.272400 -0.047384 -0.180864 0.112684 0.010265 2 C -0.272400 8.073054 -0.306334 -0.040822 -0.058608 0.363856 3 C -0.047384 -0.306334 7.991474 -0.255974 -0.064694 -0.031547 4 C -0.180864 -0.040822 -0.255974 5.594415 0.117943 0.001612 5 O 0.112684 -0.058608 -0.064694 0.117943 9.151064 0.000444 6 H 0.010265 0.363856 -0.031547 0.001612 0.000444 0.381107 7 H 0.001629 -0.030911 0.376217 0.007317 0.000606 0.001410 8 O 0.565464 -0.073410 0.005794 -0.001798 -0.032906 -0.002345 9 O -0.001966 0.006003 -0.074279 0.573312 -0.033628 0.000002 10 C 0.019113 0.040012 0.104529 -0.295957 0.035030 0.000920 11 C -0.304761 0.146691 0.047169 0.017636 0.036756 -0.118543 12 C -0.400196 -0.531893 -0.353924 0.121925 -0.289936 0.017198 13 C 0.125185 -0.383563 -0.470399 -0.427803 -0.281884 0.010700 14 H -0.000403 0.004112 -0.027110 0.006635 0.000444 -0.000014 15 H 0.005328 -0.024049 0.003481 -0.000350 0.000405 -0.006203 16 H -0.065616 0.057279 0.008118 -0.006454 0.004761 -0.000194 17 H -0.007779 0.009752 0.053170 -0.059171 0.003677 -0.000192 18 C -0.001049 -0.003505 -0.530881 0.039643 -0.000638 -0.003572 19 H -0.000174 0.004451 -0.081761 0.003066 -0.000045 0.000369 20 H 0.000008 0.001357 0.017204 -0.000886 0.000006 -0.000122 21 C 0.040750 -0.547055 -0.003492 -0.001305 -0.000686 -0.027849 22 H -0.000903 0.017857 0.001232 0.000016 0.000005 0.001351 23 H 0.002971 -0.084642 0.005089 -0.000188 -0.000044 0.026058 7 8 9 10 11 12 1 C 0.001629 0.565464 -0.001966 0.019113 -0.304761 -0.400196 2 C -0.030911 -0.073410 0.006003 0.040012 0.146691 -0.531893 3 C 0.376217 0.005794 -0.074279 0.104529 0.047169 -0.353924 4 C 0.007317 -0.001798 0.573312 -0.295957 0.017636 0.121925 5 O 0.000606 -0.032906 -0.033628 0.035030 0.036756 -0.289936 6 H 0.001410 -0.002345 0.000002 0.000920 -0.118543 0.017198 7 H 0.371270 0.000001 -0.002152 -0.104898 0.000774 0.009118 8 O 0.000001 8.398380 -0.000001 -0.000049 0.016890 -0.252360 9 O -0.002152 -0.000001 8.368589 0.013016 -0.000039 0.005140 10 C -0.104898 -0.000049 0.013016 6.403406 0.021096 -0.176236 11 C 0.000774 0.016890 -0.000039 0.021096 6.407719 -0.298417 12 C 0.009118 -0.252360 0.005140 -0.176236 -0.298417 8.149316 13 C 0.010844 0.006183 -0.229325 -0.263440 -0.173353 0.280156 14 H -0.005734 0.000000 0.014756 0.396072 -0.000630 0.002364 15 H -0.000011 0.014408 0.000000 -0.000625 0.397474 -0.045308 16 H -0.000150 0.057725 0.000142 0.005361 -0.004833 0.178835 17 H -0.000136 0.000179 0.050523 -0.007796 0.005432 -0.016040 18 C -0.030835 -0.000034 0.000639 0.166457 -0.077875 0.033739 19 H 0.022031 0.000000 -0.000037 -0.069191 0.004088 -0.000341 20 H 0.001551 0.000000 0.000004 -0.042500 0.001361 -0.000360 21 C -0.002228 0.000697 -0.000030 -0.074811 0.160565 -0.050514 22 H -0.000085 0.000004 0.000000 0.001270 -0.041731 -0.001376 23 H 0.000222 -0.000036 0.000000 0.004033 -0.070148 0.011821 13 14 15 16 17 18 1 C 0.125185 -0.000403 0.005328 -0.065616 -0.007779 -0.001049 2 C -0.383563 0.004112 -0.024049 0.057279 0.009752 -0.003505 3 C -0.470399 -0.027110 0.003481 0.008118 0.053170 -0.530881 4 C -0.427803 0.006635 -0.000350 -0.006454 -0.059171 0.039643 5 O -0.281884 0.000444 0.000405 0.004761 0.003677 -0.000638 6 H 0.010700 -0.000014 -0.006203 -0.000194 -0.000192 -0.003572 7 H 0.010844 -0.005734 -0.000011 -0.000150 -0.000136 -0.030835 8 O 0.006183 0.000000 0.014408 0.057725 0.000179 -0.000034 9 O -0.229325 0.014756 0.000000 0.000142 0.050523 0.000639 10 C -0.263440 0.396072 -0.000625 0.005361 -0.007796 0.166457 11 C -0.173353 -0.000630 0.397474 -0.004833 0.005432 -0.077875 12 C 0.280156 0.002364 -0.045308 0.178835 -0.016040 0.033739 13 C 8.064673 -0.045216 0.002554 -0.012509 0.192920 -0.055683 14 H -0.045216 0.317483 0.000000 0.000033 0.000543 -0.017229 15 H 0.002554 0.000000 0.316049 0.000551 0.000038 0.001102 16 H -0.012509 0.000033 0.000551 0.353041 0.008122 -0.000509 17 H 0.192920 0.000543 0.000038 0.008122 0.344031 -0.000037 18 C -0.055683 -0.017229 0.001102 -0.000509 -0.000037 6.035065 19 H 0.011377 -0.001516 -0.000021 -0.000015 0.000003 0.424212 20 H -0.000955 -0.001310 0.000005 0.000009 0.000005 0.389873 21 C 0.032185 0.001006 -0.018029 -0.000250 -0.000523 0.188352 22 H -0.000212 0.000003 -0.001295 0.000006 0.000009 -0.025630 23 H -0.000417 -0.000020 -0.001660 0.000002 -0.000014 -0.048086 19 20 21 22 23 1 C -0.000174 0.000008 0.040750 -0.000903 0.002971 2 C 0.004451 0.001357 -0.547055 0.017857 -0.084642 3 C -0.081761 0.017204 -0.003492 0.001232 0.005089 4 C 0.003066 -0.000886 -0.001305 0.000016 -0.000188 5 O -0.000045 0.000006 -0.000686 0.000005 -0.000044 6 H 0.000369 -0.000122 -0.027849 0.001351 0.026058 7 H 0.022031 0.001551 -0.002228 -0.000085 0.000222 8 O 0.000000 0.000000 0.000697 0.000004 -0.000036 9 O -0.000037 0.000004 -0.000030 0.000000 0.000000 10 C -0.069191 -0.042500 -0.074811 0.001270 0.004033 11 C 0.004088 0.001361 0.160565 -0.041731 -0.070148 12 C -0.000341 -0.000360 -0.050514 -0.001376 0.011821 13 C 0.011377 -0.000955 0.032185 -0.000212 -0.000417 14 H -0.001516 -0.001310 0.001006 0.000003 -0.000020 15 H -0.000021 0.000005 -0.018029 -0.001295 -0.001660 16 H -0.000015 0.000009 -0.000250 0.000006 0.000002 17 H 0.000003 0.000005 -0.000523 0.000009 -0.000014 18 C 0.424212 0.389873 0.188352 -0.025630 -0.048086 19 H 0.492728 -0.026881 -0.048202 0.000694 -0.002909 20 H -0.026881 0.432715 -0.025169 -0.002779 0.000628 21 C -0.048202 -0.025169 6.051301 0.389881 0.423953 22 H 0.000694 -0.002779 0.389881 0.434046 -0.026769 23 H -0.002909 0.000628 0.423953 -0.026769 0.488503 Mulliken charges: 1 1 C 0.792493 2 C -0.367235 3 C -0.365700 4 C 0.788052 5 O -0.700758 6 H 0.375289 7 H 0.374149 8 O -0.702784 9 O -0.690670 10 C -0.174811 11 C -0.173321 12 C -0.392713 13 C -0.392016 14 H 0.355732 15 H 0.356155 16 H 0.416546 17 H 0.423285 18 C -0.483519 19 H 0.268076 20 H 0.256236 21 C -0.488547 22 H 0.254407 23 H 0.271653 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.792493 2 C 0.008054 3 C 0.008448 4 C 0.788052 5 O -0.700758 8 O -0.702784 9 O -0.690670 10 C 0.180921 11 C 0.182835 12 C 0.023833 13 C 0.031269 18 C 0.040794 21 C 0.037513 Electronic spatial extent (au): = 1470.0233 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.9260 Y= -3.6582 Z= 0.1670 Tot= 9.6479 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.7694 YY= -84.8957 ZZ= -77.3170 XY= 0.8198 XZ= 3.5991 YZ= 1.5301 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1087 YY= -3.2350 ZZ= 4.3437 XY= 0.8198 XZ= 3.5991 YZ= 1.5301 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.1843 YYY= -41.9602 ZZZ= -2.5658 XYY= -27.0053 XXY= 20.1384 XXZ= 0.6121 XZZ= 5.0175 YZZ= 1.5124 YYZ= 7.6340 XYZ= -3.0168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -887.3928 YYYY= -884.0816 ZZZZ= -239.8126 XXXY= 17.1550 XXXZ= 9.8548 YYYX= -12.1765 YYYZ= 11.8848 ZZZX= 3.4551 ZZZY= 1.2353 XXYY= -297.0498 XXZZ= -164.2729 YYZZ= -162.8395 XXYZ= -4.2601 YYXZ= 7.2259 ZZXY= 0.3377 N-N= 9.373998005873D+02 E-N=-3.293140323481D+03 KE= 6.099987142380D+02 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 0.016119139 -0.053475130 -0.129405445 2 6 0.006181462 0.147720707 -0.171555391 3 6 0.011083480 -0.141900107 -0.155394654 4 6 0.020991239 0.048946082 -0.140435886 5 8 0.162402807 -0.001816334 -0.206871417 6 1 0.035828595 0.003027721 -0.120680184 7 1 0.036582792 -0.004394592 -0.113697047 8 8 0.042098417 0.120640853 -0.076606711 9 8 0.035544573 -0.109324571 -0.066895840 10 6 -0.143010580 -0.013364088 0.064418533 11 6 -0.150001085 0.014760335 0.063622199 12 6 0.090833536 -0.115346685 0.267646091 13 6 0.079590328 0.102934521 0.277187858 14 1 0.001214961 0.005656411 -0.010257391 15 1 0.000835524 -0.005930261 -0.012820806 16 1 0.005348005 -0.013745410 0.086284979 17 1 0.003282060 0.013699612 0.086183361 18 6 -0.091609042 0.004478452 0.151314630 19 1 -0.024524542 0.004079807 0.024055620 20 1 -0.010282989 0.011007354 0.002719112 21 6 -0.092817833 -0.003994874 0.154651763 22 1 -0.010192094 -0.010641884 0.002763768 23 1 -0.025498751 -0.003017920 0.023772860 ------------------------------------------------------------------- Cartesian Forces: Max 0.277187858 RMS 0.093109342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.495428579 RMS 0.105261067 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00491 0.00960 0.01000 0.01324 0.01592 Eigenvalues --- 0.01683 0.02105 0.02574 0.02632 0.03025 Eigenvalues --- 0.03091 0.03171 0.03334 0.03444 0.04186 Eigenvalues --- 0.04222 0.04445 0.04954 0.05175 0.06507 Eigenvalues --- 0.07134 0.07600 0.08497 0.08765 0.08792 Eigenvalues --- 0.09604 0.10212 0.11454 0.12845 0.13018 Eigenvalues --- 0.15378 0.15999 0.16000 0.16751 0.19927 Eigenvalues --- 0.19976 0.20601 0.22664 0.24554 0.24999 Eigenvalues --- 0.25000 0.28513 0.29747 0.30326 0.30801 Eigenvalues --- 0.31994 0.35324 0.35324 0.35325 0.35325 Eigenvalues --- 0.36687 0.36687 0.36875 0.36875 0.37875 Eigenvalues --- 0.37875 0.41733 0.45818 0.51178 0.54400 Eigenvalues --- 0.59158 1.12159 1.12171 RFO step: Lambda=-1.25387142D+00 EMin= 4.90899545D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.08808851 RMS(Int)= 0.00211183 Iteration 2 RMS(Cart)= 0.00258184 RMS(Int)= 0.00081945 Iteration 3 RMS(Cart)= 0.00000983 RMS(Int)= 0.00081944 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83126 0.15286 0.00000 0.04192 0.04149 2.87275 R2 2.62752 0.05232 0.00000 0.01389 0.01494 2.64247 R3 2.24126 0.12766 0.00000 0.02343 0.02343 2.26469 R4 2.47562 0.15214 0.00000 0.03874 0.04080 2.51642 R5 2.01248 -0.02589 0.00000 -0.00691 -0.00691 2.00556 R6 3.02356 0.48936 0.00000 0.14579 0.14731 3.17087 R7 2.83481 0.14488 0.00000 0.03974 0.03935 2.87416 R8 2.01247 -0.02561 0.00000 -0.00684 -0.00684 2.00563 R9 3.02356 0.49543 0.00000 0.14759 0.14910 3.17266 R10 2.62751 0.04931 0.00000 0.01311 0.01420 2.64171 R11 2.24130 0.11472 0.00000 0.02106 0.02106 2.26236 R12 2.49785 0.10802 0.00000 0.02380 0.02224 2.52009 R13 2.03020 -0.00563 0.00000 -0.00152 -0.00152 2.02869 R14 2.87018 0.10634 0.00000 0.02857 0.02840 2.89857 R15 2.49155 0.12563 0.00000 0.02803 0.02654 2.51809 R16 2.03020 -0.00592 0.00000 -0.00159 -0.00159 2.02861 R17 2.86547 0.10820 0.00000 0.02917 0.02899 2.89447 R18 2.78450 -0.04253 0.00000 -0.01437 -0.01733 2.76717 R19 2.02734 -0.00166 0.00000 -0.00045 -0.00045 2.02690 R20 2.02734 -0.00351 0.00000 -0.00094 -0.00094 2.02640 R21 2.05150 -0.00830 0.00000 -0.00225 -0.00225 2.04925 R22 2.05152 0.00367 0.00000 0.00100 0.00100 2.05251 R23 2.95640 -0.03594 0.00000 -0.01300 -0.01342 2.94298 R24 2.05150 0.00378 0.00000 0.00103 0.00103 2.05253 R25 2.05152 -0.00728 0.00000 -0.00198 -0.00198 2.04954 A1 1.85095 0.07726 0.00000 0.02150 0.02053 1.87148 A2 2.27738 -0.04474 0.00000 -0.01252 -0.01226 2.26512 A3 2.15485 -0.03253 0.00000 -0.00898 -0.00877 2.14609 A4 1.89889 -0.05196 0.00000 -0.01411 -0.01363 1.88525 A5 2.13041 0.01328 0.00000 0.00216 0.00167 2.13208 A6 1.42030 0.30420 0.00000 0.09614 0.09719 1.51748 A7 2.25385 0.03745 0.00000 0.01154 0.01053 2.26438 A8 2.09869 -0.13573 0.00000 -0.04139 -0.04056 2.05812 A9 1.24356 -0.04155 0.00000 -0.01315 -0.01313 1.23043 A10 1.90285 -0.04256 0.00000 -0.01146 -0.01116 1.89170 A11 2.25365 0.03374 0.00000 0.01057 0.00958 2.26323 A12 2.05250 -0.12420 0.00000 -0.03755 -0.03668 2.01582 A13 2.12655 0.01108 0.00000 0.00165 0.00129 2.12784 A14 1.42036 0.30543 0.00000 0.09676 0.09768 1.51804 A15 1.26021 -0.04864 0.00000 -0.01563 -0.01570 1.24451 A16 1.84710 0.07575 0.00000 0.02100 0.02010 1.86720 A17 2.28119 -0.04702 0.00000 -0.01317 -0.01293 2.26827 A18 2.15486 -0.02941 0.00000 -0.00807 -0.00788 2.14698 A19 1.92488 -0.05871 0.00000 -0.01700 -0.01611 1.90877 A20 1.30326 0.20249 0.00000 0.06418 0.06452 1.36778 A21 2.06068 -0.10258 0.00000 -0.03101 -0.03058 2.03010 A22 1.37157 0.01848 0.00000 0.00643 0.00537 1.37695 A23 2.10887 -0.01631 0.00000 -0.00430 -0.00492 2.10395 A24 2.14592 0.05803 0.00000 0.01827 0.01800 2.16392 A25 2.02825 -0.03940 0.00000 -0.01320 -0.01331 2.01494 A26 1.29918 0.20232 0.00000 0.06425 0.06466 1.36384 A27 2.08998 -0.10743 0.00000 -0.03262 -0.03223 2.05775 A28 1.36811 0.02018 0.00000 0.00699 0.00596 1.37407 A29 2.10505 -0.01377 0.00000 -0.00357 -0.00415 2.10090 A30 2.15352 0.05371 0.00000 0.01705 0.01673 2.17025 A31 2.02462 -0.03992 0.00000 -0.01347 -0.01357 2.01105 A32 2.12062 -0.03532 0.00000 -0.01026 -0.01004 2.11058 A33 2.10636 0.03250 0.00000 0.00971 0.00959 2.11595 A34 2.05620 0.00282 0.00000 0.00055 0.00044 2.05664 A35 2.12444 -0.03023 0.00000 -0.00905 -0.00887 2.11557 A36 2.10250 0.02812 0.00000 0.00853 0.00844 2.11093 A37 2.05620 0.00192 0.00000 0.00046 0.00038 2.05658 A38 1.89287 0.02539 0.00000 0.00854 0.00874 1.90162 A39 1.88029 0.01106 0.00000 0.00363 0.00377 1.88406 A40 2.01268 -0.02202 0.00000 -0.00770 -0.00830 2.00438 A41 1.85449 -0.01078 0.00000 -0.00356 -0.00367 1.85083 A42 1.90843 0.00781 0.00000 0.00162 0.00153 1.90996 A43 1.90849 -0.01072 0.00000 -0.00225 -0.00177 1.90672 A44 2.00905 -0.02223 0.00000 -0.00765 -0.00827 2.00077 A45 1.88857 0.01182 0.00000 0.00384 0.00400 1.89257 A46 1.88853 0.02446 0.00000 0.00820 0.00840 1.89693 A47 1.90843 -0.01111 0.00000 -0.00239 -0.00191 1.90651 A48 1.90849 0.00904 0.00000 0.00196 0.00188 1.91037 A49 1.85450 -0.01116 0.00000 -0.00367 -0.00378 1.85072 D1 -0.00903 0.03636 0.00000 0.01223 0.01197 0.00294 D2 -3.14154 0.16683 0.00000 0.05612 0.05594 -3.08560 D3 2.06991 -0.01503 0.00000 -0.00238 -0.00035 2.06956 D4 3.13245 -0.06045 0.00000 -0.02134 -0.02185 3.11060 D5 -0.00007 0.07002 0.00000 0.02255 0.02213 0.02206 D6 -1.07180 -0.11184 0.00000 -0.03595 -0.03417 -1.10597 D7 -0.00002 -0.05721 0.00000 -0.01931 -0.01874 -0.01876 D8 -3.14150 0.03105 0.00000 0.01130 0.01223 -3.12927 D9 0.01377 -0.00346 0.00000 -0.00107 -0.00104 0.01272 D10 3.13742 0.14174 0.00000 0.04769 0.04817 -3.09759 D11 1.58594 0.29179 0.00000 0.09414 0.09469 1.68063 D12 -3.13774 -0.14624 0.00000 -0.04910 -0.04954 3.09590 D13 -0.01409 -0.00104 0.00000 -0.00034 -0.00032 -0.01441 D14 -1.56557 0.14902 0.00000 0.04612 0.04620 -1.51937 D15 -1.57217 -0.29331 0.00000 -0.09456 -0.09507 -1.66724 D16 1.55148 -0.14811 0.00000 -0.04580 -0.04585 1.50563 D17 0.00000 0.00195 0.00000 0.00066 0.00066 0.00067 D18 -0.77734 -0.17597 0.00000 -0.05914 -0.05581 -0.83314 D19 1.25983 -0.08817 0.00000 -0.03037 -0.02899 1.23083 D20 -3.04317 -0.12596 0.00000 -0.04294 -0.04191 -3.08508 D21 1.08649 -0.06715 0.00000 -0.02206 -0.02072 1.06578 D22 3.12365 0.02065 0.00000 0.00671 0.00610 3.12975 D23 -1.17934 -0.01713 0.00000 -0.00585 -0.00682 -1.18616 D24 -3.01495 -0.04268 0.00000 -0.01468 -0.01309 -3.02804 D25 -0.97779 0.04513 0.00000 0.01409 0.01372 -0.96407 D26 1.00240 0.00734 0.00000 0.00153 0.00081 1.00321 D27 -0.01375 -0.03215 0.00000 -0.01088 -0.01062 -0.02437 D28 3.13628 0.06103 0.00000 0.02146 0.02197 -3.12493 D29 -3.13897 -0.16508 0.00000 -0.05554 -0.05536 3.08886 D30 0.01107 -0.07190 0.00000 -0.02320 -0.02277 -0.01170 D31 -2.04393 0.00469 0.00000 -0.00112 -0.00319 -2.04711 D32 1.10611 0.09788 0.00000 0.03122 0.02940 1.13551 D33 -1.07960 0.05697 0.00000 0.01896 0.01764 -1.06196 D34 -3.12395 -0.02099 0.00000 -0.00669 -0.00616 -3.13010 D35 1.17368 0.01600 0.00000 0.00553 0.00643 1.18011 D36 0.78835 0.16156 0.00000 0.05438 0.05125 0.83960 D37 -1.25599 0.08360 0.00000 0.02873 0.02744 -1.22855 D38 3.04163 0.12059 0.00000 0.04095 0.04003 3.08166 D39 3.01405 0.03629 0.00000 0.01267 0.01112 3.02517 D40 0.96970 -0.04167 0.00000 -0.01298 -0.01268 0.95702 D41 -1.01586 -0.00469 0.00000 -0.00076 -0.00010 -1.01596 D42 0.00778 0.05589 0.00000 0.01887 0.01829 0.02608 D43 -3.14148 -0.02895 0.00000 -0.01057 -0.01154 3.13016 D44 1.15454 0.03529 0.00000 0.00909 0.00756 1.16210 D45 -1.99741 0.01404 0.00000 0.00285 0.00185 -1.99557 D46 -3.14134 0.02395 0.00000 0.00722 0.00703 -3.13431 D47 -0.01010 0.00269 0.00000 0.00098 0.00131 -0.00879 D48 0.01965 -0.12498 0.00000 -0.04255 -0.04292 -0.02327 D49 -3.13231 -0.14623 0.00000 -0.04879 -0.04863 3.10225 D50 1.02712 -0.11888 0.00000 -0.03674 -0.03655 0.99057 D51 3.02752 -0.11299 0.00000 -0.03473 -0.03443 2.99309 D52 -1.11909 -0.13342 0.00000 -0.04010 -0.03948 -1.15857 D53 2.12861 0.13044 0.00000 0.04283 0.04282 2.17143 D54 -2.15418 0.13633 0.00000 0.04484 0.04494 -2.10924 D55 -0.01760 0.11590 0.00000 0.03946 0.03989 0.02229 D56 -0.99442 -0.01228 0.00000 -0.00488 -0.00487 -0.99930 D57 1.00597 -0.00639 0.00000 -0.00287 -0.00275 1.00322 D58 -3.14064 -0.02682 0.00000 -0.00824 -0.00781 3.13474 D59 -1.12215 -0.04587 0.00000 -0.01254 -0.01091 -1.13306 D60 2.01940 -0.02006 0.00000 -0.00480 -0.00371 2.01570 D61 -3.14151 -0.02707 0.00000 -0.00829 -0.00811 3.13357 D62 0.00004 -0.00127 0.00000 -0.00055 -0.00091 -0.00087 D63 -0.00008 0.12289 0.00000 0.04185 0.04220 0.04212 D64 3.14147 0.14869 0.00000 0.04959 0.04941 -3.09231 D65 1.08984 0.13788 0.00000 0.04159 0.04097 1.13081 D66 -3.05301 0.11713 0.00000 0.03613 0.03584 -3.01717 D67 -1.05057 0.12270 0.00000 0.03802 0.03784 -1.01273 D68 0.00096 -0.11726 0.00000 -0.03994 -0.04036 -0.03940 D69 2.14130 -0.13801 0.00000 -0.04540 -0.04549 2.09581 D70 -2.13945 -0.13245 0.00000 -0.04350 -0.04349 -2.18293 D71 -3.14079 0.02634 0.00000 0.00807 0.00763 -3.13316 D72 -1.00045 0.00558 0.00000 0.00261 0.00249 -0.99795 D73 1.00199 0.01115 0.00000 0.00451 0.00450 1.00649 D74 -0.01049 0.00294 0.00000 0.00098 0.00096 -0.00953 D75 3.14120 0.02350 0.00000 0.00701 0.00645 -3.13553 D76 3.13115 -0.02215 0.00000 -0.00655 -0.00601 3.12514 D77 -0.00035 -0.00159 0.00000 -0.00052 -0.00051 -0.00086 D78 0.00692 0.00071 0.00000 0.00025 0.00026 0.00718 D79 -2.12275 0.00951 0.00000 0.00247 0.00230 -2.12045 D80 2.13661 0.02405 0.00000 0.00711 0.00685 2.14346 D81 -2.13100 -0.02309 0.00000 -0.00676 -0.00649 -2.13749 D82 2.02251 -0.01430 0.00000 -0.00454 -0.00445 2.01806 D83 -0.00132 0.00025 0.00000 0.00010 0.00010 -0.00122 D84 2.12835 -0.00853 0.00000 -0.00214 -0.00196 2.12640 D85 -0.00132 0.00026 0.00000 0.00008 0.00009 -0.00123 D86 -2.02515 0.01481 0.00000 0.00472 0.00464 -2.02051 Item Value Threshold Converged? Maximum Force 0.495429 0.000450 NO RMS Force 0.105261 0.000300 NO Maximum Displacement 0.423886 0.001800 NO RMS Displacement 0.088956 0.001200 NO Predicted change in Energy=-5.331902D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619167 1.112120 -1.576327 2 6 0 0.178326 0.640275 -1.465310 3 6 0 0.179092 -0.691322 -1.475046 4 6 0 1.619473 -1.169516 -1.574512 5 8 0 2.423911 -0.028897 -1.652480 6 1 0 -0.637984 1.318146 -1.443338 7 1 0 -0.636917 -1.369552 -1.451205 8 8 0 2.059381 2.225380 -1.631833 9 8 0 2.058407 -2.282090 -1.627177 10 6 0 0.133187 -1.425133 0.034298 11 6 0 0.133542 1.415120 0.022352 12 6 0 1.273113 0.729439 0.104959 13 6 0 1.272008 -0.734882 0.105434 14 1 0 0.144386 -2.498581 0.042145 15 1 0 0.144163 2.488533 0.030167 16 1 0 2.219000 1.229597 0.179705 17 1 0 2.217000 -1.236239 0.179673 18 6 0 -1.257637 -0.780932 -0.023478 19 1 0 -1.776933 -1.142388 -0.904180 20 1 0 -1.827778 -1.138449 0.829064 21 6 0 -1.257835 0.776426 -0.024555 22 1 0 -1.829163 1.134770 0.826854 23 1 0 -1.776149 1.137005 -0.906386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520193 0.000000 3 C 2.310082 1.331633 0.000000 4 C 2.281637 2.316068 1.520940 0.000000 5 O 1.398333 2.350633 2.347233 1.397931 0.000000 6 H 2.270432 1.061298 2.169465 3.361812 3.351637 7 H 3.356229 2.168922 1.061336 2.268593 3.347617 8 O 1.198423 2.465494 3.473791 3.423759 2.283654 9 O 3.422891 3.478667 2.466883 1.197188 2.282786 10 C 3.352597 2.552797 1.678901 2.205143 3.168929 11 C 2.203331 1.677954 2.584835 3.382057 3.183715 12 C 1.758671 1.916312 2.389950 2.558636 2.233384 13 C 2.521955 2.356784 1.922051 1.769705 2.217105 14 H 4.222747 3.482238 2.359927 2.560443 3.763950 15 H 2.578948 2.377746 3.518290 4.258269 3.790252 16 H 1.859368 2.686582 3.254129 3.031906 2.232196 17 H 2.992613 3.222338 2.681063 1.854361 2.203921 18 C 3.777696 2.482075 2.044326 3.291575 4.095486 19 H 4.131354 2.704772 2.086955 3.462030 4.409865 20 H 4.767851 3.528805 3.088102 4.202580 5.046388 21 C 3.286005 2.038841 2.514551 3.803677 4.105355 22 H 4.203186 3.086835 3.558994 4.792638 5.058642 23 H 3.460868 2.092632 2.736626 4.158927 4.422272 6 7 8 9 10 6 H 0.000000 7 H 2.687710 0.000000 8 O 2.852084 4.497354 0.000000 9 O 4.501780 2.851046 4.507473 0.000000 10 C 3.209937 1.674177 4.451119 2.683533 0.000000 11 C 1.659188 3.243359 2.664903 4.482791 2.840278 12 C 2.529049 3.236607 2.423325 3.561782 2.438566 13 C 3.203387 2.543604 3.521534 2.452390 1.333574 14 H 4.169672 2.028604 5.365185 2.548917 1.073535 15 H 2.037836 4.205873 2.549422 5.400923 3.913684 16 H 3.287014 4.191862 2.073338 3.952538 3.379253 17 H 4.160527 3.289738 3.910141 2.093720 2.097402 18 C 2.608851 1.664384 4.756819 3.977622 1.533859 19 H 2.764440 1.284709 5.156419 4.065892 2.146915 20 H 3.551659 2.582864 5.699243 4.737454 2.135234 21 C 1.640312 2.650678 3.960648 4.787524 2.604855 22 H 2.570273 3.589238 4.728144 5.728036 3.321455 23 H 1.271436 2.806690 4.052422 5.187829 3.330916 11 12 13 14 15 11 C 0.000000 12 C 1.332518 0.000000 13 C 2.434238 1.464322 0.000000 14 H 3.913766 3.420246 2.094318 0.000000 15 H 1.073494 2.091538 3.415861 4.987128 0.000000 16 H 2.099598 1.072589 2.182084 4.268753 2.431507 17 H 3.375685 2.181833 1.072325 2.430668 4.265318 18 C 2.600023 2.949985 2.533346 2.218174 3.557713 19 H 3.324037 3.718183 3.237502 2.535006 4.212743 20 H 3.319378 3.691728 3.208610 2.521633 4.204972 21 C 1.531686 2.534695 2.949755 3.563193 2.213573 22 H 2.139633 3.210847 3.692330 4.208551 2.522182 23 H 2.141686 3.238352 3.717391 4.219674 2.528113 16 17 18 19 20 16 H 0.000000 17 H 2.465837 0.000000 18 C 4.021257 3.510225 0.000000 19 H 4.771645 4.139450 1.084415 0.000000 20 H 4.733468 4.097744 1.086143 1.733994 0.000000 21 C 3.512188 4.020822 1.557358 2.173718 2.172613 22 H 4.100660 4.734127 2.172468 2.860884 2.273220 23 H 4.141181 4.770435 2.174135 2.279395 2.862192 21 22 23 21 C 0.000000 22 H 1.086150 0.000000 23 H 1.084570 1.734052 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 1.015429 1.201087 -0.316125 2 6 0 -0.296427 0.635716 -0.836101 3 6 0 -0.199154 -0.692347 -0.841647 4 6 0 1.173238 -1.075076 -0.309370 5 8 0 1.851675 0.116089 -0.035401 6 1 0 -1.087637 1.259464 -1.169686 7 1 0 -0.896803 -1.421462 -1.170452 8 8 0 1.358280 2.341186 -0.178853 9 8 0 1.668158 -2.155601 -0.165225 10 6 0 -0.838905 -1.469487 0.502034 11 6 0 -1.030521 1.364270 0.485203 12 6 0 0.007191 0.750351 1.052530 13 6 0 0.107597 -0.710522 1.055681 14 1 0 -0.757718 -2.539853 0.516288 15 1 0 -1.098804 2.435550 0.494488 16 1 0 0.791679 1.307321 1.526672 17 1 0 0.960989 -1.152692 1.531168 18 6 0 -2.110563 -0.913608 -0.151118 19 1 0 -2.173981 -1.282579 -1.168858 20 1 0 -2.965695 -1.330320 0.373104 21 6 0 -2.218338 0.640010 -0.155578 22 1 0 -3.123720 0.937388 0.365546 23 1 0 -2.330485 0.991427 -1.175491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3711255 1.2929925 0.8006752 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 905.8799314129 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.09D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988414 -0.005077 0.021761 0.150128 Ang= -17.46 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.000759318 A.U. after 19 cycles NFock= 19 Conv=0.34D-08 -V/T= 1.9958 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014767419 -0.009480466 -0.091833816 2 6 0.027390884 0.123767758 -0.123335727 3 6 0.026526748 -0.121878801 -0.109572747 4 6 0.014161279 0.012230327 -0.093812709 5 8 0.034311643 -0.000006529 -0.075444574 6 1 0.034620806 0.002887546 -0.112016060 7 1 0.034281545 -0.003786894 -0.107143209 8 8 0.005914705 0.023349485 -0.028446181 9 8 0.004695906 -0.022606663 -0.024353751 10 6 -0.096227478 0.004497691 0.008831003 11 6 -0.098048181 -0.004701532 0.012949110 12 6 0.102948473 -0.128940607 0.196529591 13 6 0.101759014 0.123434376 0.200744393 14 1 0.001803741 0.002372323 -0.009475922 15 1 0.001843703 -0.002375497 -0.012162671 16 1 -0.005334168 -0.009848631 0.032079736 17 1 -0.004992751 0.009638081 0.032600506 18 6 -0.071583566 0.002078853 0.126157033 19 1 -0.020861049 0.003139547 0.021890133 20 1 -0.006958080 0.009156965 0.002701351 21 6 -0.072685348 -0.001976212 0.128415729 22 1 -0.006557886 -0.008721991 0.002822576 23 1 -0.021777360 -0.002229131 0.021876204 ------------------------------------------------------------------- Cartesian Forces: Max 0.200744393 RMS 0.067136590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.328840276 RMS 0.061743422 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.12D-01 DEPred=-5.33D-01 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 5.0454D-01 1.2355D+00 Trust test= 7.72D-01 RLast= 4.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.604 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.16709831 RMS(Int)= 0.01275387 Iteration 2 RMS(Cart)= 0.01899975 RMS(Int)= 0.00433505 Iteration 3 RMS(Cart)= 0.00025494 RMS(Int)= 0.00433388 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00433388 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00433388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87275 0.05152 0.08297 0.00000 0.08126 2.95401 R2 2.64247 0.01268 0.02989 0.00000 0.03421 2.67667 R3 2.26469 0.02518 0.04686 0.00000 0.04686 2.31155 R4 2.51642 0.10216 0.08160 0.00000 0.09193 2.60835 R5 2.00556 -0.02710 -0.01383 0.00000 -0.01383 1.99174 R6 3.17087 0.32856 0.29462 0.00000 0.30067 3.47154 R7 2.87416 0.04720 0.07870 0.00000 0.07724 2.95140 R8 2.00563 -0.02634 -0.01368 0.00000 -0.01368 1.99196 R9 3.17266 0.32884 0.29820 0.00000 0.30430 3.47697 R10 2.64171 0.01265 0.02839 0.00000 0.03289 2.67460 R11 2.26236 0.02380 0.04211 0.00000 0.04211 2.30447 R12 2.52009 0.11070 0.04447 0.00000 0.03726 2.55735 R13 2.02869 -0.00242 -0.00303 0.00000 -0.00303 2.02566 R14 2.89857 0.08284 0.05680 0.00000 0.05611 2.95468 R15 2.51809 0.11726 0.05308 0.00000 0.04625 2.56434 R16 2.02861 -0.00245 -0.00318 0.00000 -0.00318 2.02543 R17 2.89447 0.08379 0.05798 0.00000 0.05727 2.95173 R18 2.76717 -0.10183 -0.03466 0.00000 -0.04869 2.71847 R19 2.02690 -0.00706 -0.00089 0.00000 -0.00089 2.02601 R20 2.02640 -0.00665 -0.00189 0.00000 -0.00189 2.02451 R21 2.04925 -0.00883 -0.00450 0.00000 -0.00450 2.04474 R22 2.05251 0.00276 0.00199 0.00000 0.00199 2.05451 R23 2.94298 -0.01951 -0.02684 0.00000 -0.02859 2.91439 R24 2.05253 0.00278 0.00205 0.00000 0.00205 2.05458 R25 2.04954 -0.00812 -0.00395 0.00000 -0.00395 2.04559 A1 1.87148 0.02483 0.04105 0.00000 0.03651 1.90798 A2 2.26512 -0.01438 -0.02453 0.00000 -0.02345 2.24167 A3 2.14609 -0.01145 -0.01753 0.00000 -0.01717 2.12891 A4 1.88525 -0.02355 -0.02727 0.00000 -0.02503 1.86022 A5 2.13208 0.00620 0.00335 0.00000 0.00075 2.13283 A6 1.51748 0.15048 0.19437 0.00000 0.19836 1.71585 A7 2.26438 0.01334 0.02106 0.00000 0.01502 2.27940 A8 2.05812 -0.08797 -0.08112 0.00000 -0.07512 1.98300 A9 1.23043 0.00804 -0.02626 0.00000 -0.02657 1.20386 A10 1.89170 -0.02087 -0.02231 0.00000 -0.02121 1.87049 A11 2.26323 0.01310 0.01916 0.00000 0.01327 2.27650 A12 2.01582 -0.07871 -0.07336 0.00000 -0.06737 1.94845 A13 2.12784 0.00558 0.00258 0.00000 0.00087 2.12871 A14 1.51804 0.14923 0.19536 0.00000 0.19879 1.71683 A15 1.24451 0.00297 -0.03139 0.00000 -0.03214 1.21238 A16 1.86720 0.02495 0.04020 0.00000 0.03609 1.90329 A17 2.26827 -0.01590 -0.02585 0.00000 -0.02486 2.24341 A18 2.14698 -0.01026 -0.01576 0.00000 -0.01555 2.13143 A19 1.90877 -0.00585 -0.03221 0.00000 -0.02788 1.88090 A20 1.36778 0.09505 0.12905 0.00000 0.12961 1.49740 A21 2.03010 -0.07141 -0.06116 0.00000 -0.05776 1.97235 A22 1.37695 0.05972 0.01074 0.00000 0.00400 1.38095 A23 2.10395 -0.02000 -0.00983 0.00000 -0.01305 2.09090 A24 2.16392 0.04378 0.03601 0.00000 0.03393 2.19785 A25 2.01494 -0.02623 -0.02661 0.00000 -0.02709 1.98785 A26 1.36384 0.09476 0.12933 0.00000 0.13028 1.49412 A27 2.05775 -0.07457 -0.06446 0.00000 -0.06124 1.99651 A28 1.37407 0.06107 0.01192 0.00000 0.00527 1.37934 A29 2.10090 -0.01822 -0.00829 0.00000 -0.01129 2.08961 A30 2.17025 0.04087 0.03346 0.00000 0.03114 2.20139 A31 2.01105 -0.02667 -0.02715 0.00000 -0.02762 1.98343 A32 2.11058 -0.02061 -0.02009 0.00000 -0.01926 2.09131 A33 2.11595 0.01760 0.01917 0.00000 0.01869 2.13464 A34 2.05664 0.00297 0.00087 0.00000 0.00046 2.05710 A35 2.11557 -0.02125 -0.01775 0.00000 -0.01711 2.09845 A36 2.11093 0.01759 0.01687 0.00000 0.01650 2.12744 A37 2.05658 0.00360 0.00075 0.00000 0.00047 2.05705 A38 1.90162 0.02341 0.01749 0.00000 0.01848 1.92010 A39 1.88406 0.00902 0.00754 0.00000 0.00814 1.89220 A40 2.00438 -0.02323 -0.01660 0.00000 -0.01941 1.98498 A41 1.85083 -0.00975 -0.00733 0.00000 -0.00788 1.84295 A42 1.90996 -0.00062 0.00306 0.00000 0.00212 1.91208 A43 1.90672 0.00209 -0.00355 0.00000 -0.00072 1.90599 A44 2.00077 -0.02418 -0.01655 0.00000 -0.01946 1.98131 A45 1.89257 0.00939 0.00800 0.00000 0.00871 1.90128 A46 1.89693 0.02320 0.01680 0.00000 0.01774 1.91468 A47 1.90651 0.00236 -0.00383 0.00000 -0.00098 1.90553 A48 1.91037 0.00038 0.00375 0.00000 0.00285 1.91322 A49 1.85072 -0.01020 -0.00755 0.00000 -0.00812 1.84260 D1 0.00294 0.01266 0.02394 0.00000 0.02224 0.02518 D2 -3.08560 0.08440 0.11189 0.00000 0.11072 -2.97488 D3 2.06956 -0.03182 -0.00071 0.00000 0.01112 2.08068 D4 3.11060 -0.02131 -0.04369 0.00000 -0.04676 3.06384 D5 0.02206 0.05044 0.04426 0.00000 0.04173 0.06379 D6 -1.10597 -0.06578 -0.06834 0.00000 -0.05787 -1.16384 D7 -0.01876 -0.01949 -0.03749 0.00000 -0.03413 -0.05289 D8 -3.12927 0.01176 0.02446 0.00000 0.02981 -3.09946 D9 0.01272 -0.00144 -0.00209 0.00000 -0.00193 0.01079 D10 -3.09759 0.07940 0.09634 0.00000 0.09884 -2.99875 D11 1.68063 0.13275 0.18938 0.00000 0.19146 1.87209 D12 3.09590 -0.08087 -0.09908 0.00000 -0.10138 2.99452 D13 -0.01441 -0.00003 -0.00064 0.00000 -0.00061 -0.01502 D14 -1.51937 0.05332 0.09239 0.00000 0.09201 -1.42737 D15 -1.66724 -0.13406 -0.19014 0.00000 -0.19202 -1.85926 D16 1.50563 -0.05322 -0.09171 0.00000 -0.09125 1.41438 D17 0.00067 0.00013 0.00133 0.00000 0.00137 0.00204 D18 -0.83314 -0.06273 -0.11161 0.00000 -0.09425 -0.92739 D19 1.23083 -0.04053 -0.05798 0.00000 -0.05083 1.18001 D20 -3.08508 -0.04117 -0.08381 0.00000 -0.07836 3.11974 D21 1.06578 -0.01894 -0.04143 0.00000 -0.03401 1.03176 D22 3.12975 0.00326 0.01220 0.00000 0.00941 3.13916 D23 -1.18616 0.00262 -0.01363 0.00000 -0.01813 -1.20429 D24 -3.02804 0.00443 -0.02619 0.00000 -0.01797 -3.04601 D25 -0.96407 0.02663 0.02744 0.00000 0.02545 -0.93861 D26 1.00321 0.02599 0.00161 0.00000 -0.00209 1.00112 D27 -0.02437 -0.01069 -0.02124 0.00000 -0.01958 -0.04396 D28 -3.12493 0.02282 0.04394 0.00000 0.04697 -3.07796 D29 3.08886 -0.08378 -0.11072 0.00000 -0.10963 2.97923 D30 -0.01170 -0.05027 -0.04554 0.00000 -0.04308 -0.05478 D31 -2.04711 0.02348 -0.00637 0.00000 -0.01828 -2.06540 D32 1.13551 0.05699 0.05881 0.00000 0.04827 1.18378 D33 -1.06196 0.01457 0.03529 0.00000 0.02802 -1.03393 D34 -3.13010 -0.00353 -0.01231 0.00000 -0.00999 -3.14009 D35 1.18011 -0.00158 0.01285 0.00000 0.01691 1.19702 D36 0.83960 0.05540 0.10249 0.00000 0.08639 0.92598 D37 -1.22855 0.03730 0.05489 0.00000 0.04837 -1.18018 D38 3.08166 0.03924 0.08005 0.00000 0.07528 -3.12625 D39 3.02517 -0.00675 0.02224 0.00000 0.01417 3.03934 D40 0.95702 -0.02485 -0.02536 0.00000 -0.02384 0.93318 D41 -1.01596 -0.02290 -0.00020 0.00000 0.00307 -1.01289 D42 0.02608 0.01900 0.03659 0.00000 0.03323 0.05931 D43 3.13016 -0.01187 -0.02307 0.00000 -0.02860 3.10157 D44 1.16210 0.04173 0.01513 0.00000 0.00629 1.16840 D45 -1.99557 0.03729 0.00370 0.00000 -0.00190 -1.99746 D46 -3.13431 0.01075 0.01405 0.00000 0.01223 -3.12208 D47 -0.00879 0.00630 0.00262 0.00000 0.00405 -0.00475 D48 -0.02327 -0.09152 -0.08583 0.00000 -0.08808 -0.11135 D49 3.10225 -0.09597 -0.09727 0.00000 -0.09627 3.00598 D50 0.99057 -0.06419 -0.07310 0.00000 -0.07114 0.91944 D51 2.99309 -0.05884 -0.06886 0.00000 -0.06633 2.92676 D52 -1.15857 -0.06502 -0.07897 0.00000 -0.07423 -1.23280 D53 2.17143 0.08645 0.08565 0.00000 0.08522 2.25665 D54 -2.10924 0.09179 0.08989 0.00000 0.09002 -2.01922 D55 0.02229 0.08561 0.07978 0.00000 0.08212 0.10441 D56 -0.99930 -0.01107 -0.00975 0.00000 -0.00982 -1.00911 D57 1.00322 -0.00573 -0.00551 0.00000 -0.00501 0.99821 D58 3.13474 -0.01190 -0.01562 0.00000 -0.01291 3.12183 D59 -1.13306 -0.04715 -0.02182 0.00000 -0.01235 -1.14541 D60 2.01570 -0.04065 -0.00741 0.00000 -0.00130 2.01439 D61 3.13357 -0.01183 -0.01622 0.00000 -0.01450 3.11906 D62 -0.00087 -0.00533 -0.00182 0.00000 -0.00345 -0.00432 D63 0.04212 0.09070 0.08441 0.00000 0.08655 0.12868 D64 -3.09231 0.09719 0.09881 0.00000 0.09760 -2.99471 D65 1.13081 0.06786 0.08194 0.00000 0.07721 1.20802 D66 -3.01717 0.06144 0.07168 0.00000 0.06916 -2.94801 D67 -1.01273 0.06653 0.07568 0.00000 0.07375 -0.93898 D68 -0.03940 -0.08632 -0.08071 0.00000 -0.08297 -0.12237 D69 2.09581 -0.09274 -0.09098 0.00000 -0.09102 2.00479 D70 -2.18293 -0.08765 -0.08697 0.00000 -0.08643 -2.26937 D71 -3.13316 0.01135 0.01525 0.00000 0.01248 -3.12068 D72 -0.99795 0.00493 0.00499 0.00000 0.00444 -0.99352 D73 1.00649 0.01002 0.00899 0.00000 0.00902 1.01551 D74 -0.00953 0.00153 0.00192 0.00000 0.00182 -0.00771 D75 -3.13553 0.00571 0.01291 0.00000 0.00953 -3.12600 D76 3.12514 -0.00469 -0.01201 0.00000 -0.00866 3.11648 D77 -0.00086 -0.00052 -0.00102 0.00000 -0.00095 -0.00181 D78 0.00718 0.00028 0.00052 0.00000 0.00061 0.00779 D79 -2.12045 0.00310 0.00461 0.00000 0.00345 -2.11700 D80 2.14346 0.01379 0.01371 0.00000 0.01213 2.15559 D81 -2.13749 -0.01334 -0.01298 0.00000 -0.01132 -2.14881 D82 2.01806 -0.01051 -0.00890 0.00000 -0.00848 2.00958 D83 -0.00122 0.00017 0.00020 0.00000 0.00020 -0.00102 D84 2.12640 -0.00248 -0.00391 0.00000 -0.00266 2.12374 D85 -0.00123 0.00035 0.00017 0.00000 0.00018 -0.00106 D86 -2.02051 0.01103 0.00927 0.00000 0.00886 -2.01165 Item Value Threshold Converged? Maximum Force 0.328840 0.000450 NO RMS Force 0.061743 0.000300 NO Maximum Displacement 0.862619 0.001800 NO RMS Displacement 0.180796 0.001200 NO Predicted change in Energy=-1.339417D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.682171 1.115189 -1.878288 2 6 0 0.225500 0.665188 -1.533055 3 6 0 0.227619 -0.715073 -1.539554 4 6 0 1.683515 -1.172370 -1.871984 5 8 0 2.483977 -0.029444 -2.108958 6 1 0 -0.573493 1.349574 -1.468984 7 1 0 -0.570332 -1.400293 -1.469764 8 8 0 2.106943 2.249193 -2.051107 9 8 0 2.105657 -2.304781 -2.034932 10 6 0 0.113611 -1.401736 0.163632 11 6 0 0.114564 1.393081 0.149993 12 6 0 1.262348 0.715656 0.405170 13 6 0 1.258799 -0.722894 0.406763 14 1 0 0.115011 -2.473468 0.184242 15 1 0 0.114343 2.464710 0.169647 16 1 0 2.185301 1.214687 0.625533 17 1 0 2.179022 -1.225572 0.626408 18 6 0 -1.309017 -0.773218 0.003048 19 1 0 -1.774099 -1.136412 -0.903914 20 1 0 -1.936048 -1.130340 0.816249 21 6 0 -1.309629 0.769010 0.001593 22 1 0 -1.937924 1.126705 0.813616 23 1 0 -1.774079 1.131439 -0.906532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563195 0.000000 3 C 2.362270 1.380278 0.000000 4 C 2.287569 2.370085 1.561813 0.000000 5 O 1.416435 2.432057 2.425997 1.415337 0.000000 6 H 2.304449 1.053982 2.215746 3.408328 3.414584 7 H 3.401222 2.214400 1.054098 2.300772 3.408313 8 O 1.223218 2.513419 3.546889 3.452314 2.310344 9 O 3.449649 3.550717 2.509900 1.219472 2.307762 10 C 3.600657 2.676461 1.839932 2.580879 3.559001 11 C 2.578476 1.837059 2.704009 3.623746 3.569392 12 C 2.355855 2.198708 2.626709 2.987884 2.892817 13 C 2.962979 2.599495 2.202622 2.361164 2.882843 14 H 4.425887 3.579452 2.464976 2.895017 4.104147 15 H 2.910898 2.479885 3.611817 4.456333 4.126501 16 H 2.555809 2.966863 3.499157 3.491049 3.019025 17 H 3.464033 3.471960 2.959725 2.547610 3.000991 18 C 4.006583 2.604490 2.178131 3.553915 4.404608 19 H 4.238504 2.764051 2.142065 3.590758 4.561658 20 H 5.039289 3.662709 3.225478 4.508835 5.413449 21 C 3.550303 2.173141 2.634534 4.029659 4.414000 22 H 4.511271 3.224945 3.690412 5.060930 5.425066 23 H 3.590298 2.146681 2.795912 4.265512 4.574333 6 7 8 9 10 6 H 0.000000 7 H 2.749869 0.000000 8 O 2.886679 4.563388 0.000000 9 O 4.566449 2.880700 4.554003 0.000000 10 C 3.272194 1.770808 4.712508 3.101197 0.000000 11 C 1.759659 3.300853 3.089878 4.734187 2.794850 12 C 2.699003 3.369174 3.016351 3.973450 2.421010 13 C 3.342281 2.706647 3.948895 3.030084 1.353291 14 H 4.221711 2.087374 5.591789 2.985944 1.071931 15 H 2.098036 4.253786 2.991430 5.619034 3.866451 16 H 3.466431 4.338422 2.870671 4.412604 3.369113 17 H 4.312584 3.461706 4.387286 2.872769 2.123939 18 C 2.685912 1.762967 5.002330 4.261343 1.563551 19 H 2.817958 1.356051 5.276444 4.206756 2.184835 20 H 3.637144 2.676548 5.999062 5.083692 2.168102 21 C 1.744003 2.723477 4.251762 5.025913 2.600770 22 H 2.668634 3.670130 5.082083 6.019957 3.320285 23 H 1.343630 2.859354 4.197828 5.304079 3.335506 11 12 13 14 15 11 C 0.000000 12 C 1.356992 0.000000 13 C 2.419205 1.438555 0.000000 14 H 3.866700 3.396425 2.102921 0.000000 15 H 1.071809 2.105368 3.395117 4.938199 0.000000 16 H 2.132115 1.072117 2.158816 4.252450 2.461556 17 H 3.368427 2.158148 1.071326 2.452121 4.253200 18 C 2.596349 2.998394 2.599845 2.225205 3.540888 19 H 3.328078 3.789970 3.329766 2.557448 4.205571 20 H 3.319120 3.715700 3.246650 2.531851 4.188863 21 C 1.561990 2.603994 2.997792 3.546353 2.220661 22 H 2.173490 3.252312 3.715587 4.191885 2.533131 23 H 2.179834 3.333666 3.789676 4.213526 2.549884 16 17 18 19 20 16 H 0.000000 17 H 2.440267 0.000000 18 C 4.068109 3.572060 0.000000 19 H 4.852188 4.239930 1.082032 0.000000 20 H 4.745634 4.120547 1.087198 1.727781 0.000000 21 C 3.578053 4.066870 1.542229 2.160164 2.159536 22 H 4.128451 4.745261 2.159226 2.845778 2.257047 23 H 4.246275 4.851022 2.161328 2.267852 2.847780 21 22 23 21 C 0.000000 22 H 1.087237 0.000000 23 H 1.082479 1.727940 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 1.268347 1.162262 -0.280728 2 6 0 -0.112629 0.678754 -0.830913 3 6 0 -0.073897 -0.700976 -0.834847 4 6 0 1.320993 -1.124692 -0.274485 5 8 0 2.085300 0.037033 -0.011034 6 1 0 -0.820892 1.346205 -1.235575 7 1 0 -0.751557 -1.402790 -1.234041 8 8 0 1.688136 2.306733 -0.179599 9 8 0 1.787621 -2.246165 -0.166462 10 6 0 -1.124973 -1.413009 0.496918 11 6 0 -1.183770 1.381201 0.485906 12 6 0 -0.372287 0.723265 1.351956 13 6 0 -0.341427 -0.714959 1.351423 14 1 0 -1.109774 -2.484683 0.514765 15 1 0 -1.221028 2.452246 0.501756 16 1 0 0.246398 1.237455 2.060667 17 1 0 0.299581 -1.202231 2.058115 18 6 0 -2.214731 -0.810714 -0.448788 19 1 0 -2.068565 -1.170623 -1.458685 20 1 0 -3.185359 -1.191306 -0.140516 21 6 0 -2.251582 0.731074 -0.450536 22 1 0 -3.239806 1.065082 -0.144049 23 1 0 -2.121726 1.096605 -1.461122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2741425 1.0428131 0.7210220 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 853.8185619132 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998189 -0.003430 0.055665 0.022540 Ang= -6.90 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.352155233 A.U. after 17 cycles NFock= 17 Conv=0.76D-08 -V/T= 2.0007 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 -0.006710515 0.039035284 -0.054421346 2 6 0.068025620 0.042892237 -0.067918723 3 6 0.065282314 -0.042169454 -0.058251113 4 6 -0.009150147 -0.032908779 -0.053648269 5 8 -0.040071865 0.000784001 0.024976411 6 1 0.027487420 0.004115512 -0.086915547 7 1 0.026833112 -0.005320427 -0.083742806 8 8 -0.016699070 -0.052806991 0.014833370 9 8 -0.014921700 0.047720289 0.013990594 10 6 -0.039885927 0.014462982 -0.022977984 11 6 -0.036906816 -0.016997292 -0.018090790 12 6 0.040060899 -0.092244669 0.095106851 13 6 0.044620897 0.092297543 0.097492340 14 1 0.001971319 -0.001669077 -0.006432283 15 1 0.002526274 0.001837524 -0.008393608 16 1 -0.003185224 0.002769938 -0.001113947 17 1 -0.002316087 -0.002642251 -0.000345085 18 6 -0.038042518 -0.003064968 0.086679501 19 1 -0.014548462 0.000433019 0.017471093 20 1 -0.000629260 0.005250030 0.002994346 21 6 -0.038442201 0.003061266 0.087679743 22 1 -0.000015561 -0.004802757 0.003209159 23 1 -0.015282503 -0.000032960 0.017818092 ------------------------------------------------------------------- Cartesian Forces: Max 0.097492340 RMS 0.041057278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.160677888 RMS 0.030581910 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.220 exceeds DXMaxT= 0.505 scaled by 0.827 Quartic linear search produced a step of 1.65434. Iteration 1 RMS(Cart)= 0.22334488 RMS(Int)= 0.04059741 Iteration 2 RMS(Cart)= 0.07271107 RMS(Int)= 0.01249615 Iteration 3 RMS(Cart)= 0.01215296 RMS(Int)= 0.00949950 Iteration 4 RMS(Cart)= 0.00013499 RMS(Int)= 0.00949933 Iteration 5 RMS(Cart)= 0.00000154 RMS(Int)= 0.00949933 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00949933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95401 -0.03815 0.13443 0.00000 0.13282 3.08683 R2 2.67667 -0.01595 0.05659 0.00000 0.06007 2.73674 R3 2.31155 -0.05685 0.07752 0.00000 0.07752 2.38906 R4 2.60835 0.02285 0.15208 0.00000 0.17712 2.78547 R5 1.99174 -0.02345 -0.02287 0.00000 -0.02287 1.96887 R6 3.47154 0.16068 0.49740 0.00000 0.50578 3.97731 R7 2.95140 -0.03859 0.12778 0.00000 0.12699 3.07839 R8 1.99196 -0.02240 -0.02263 0.00000 -0.02263 1.96933 R9 3.47697 0.15912 0.50342 0.00000 0.51229 3.98925 R10 2.67460 -0.01473 0.05441 0.00000 0.05845 2.73305 R11 2.30447 -0.05135 0.06966 0.00000 0.06966 2.37413 R12 2.55735 0.05095 0.06164 0.00000 0.04929 2.60664 R13 2.02566 0.00155 -0.00502 0.00000 -0.00502 2.02064 R14 2.95468 0.03810 0.09282 0.00000 0.09129 3.04597 R15 2.56434 0.04881 0.07651 0.00000 0.06481 2.62916 R16 2.02543 0.00168 -0.00527 0.00000 -0.00527 2.02016 R17 2.95173 0.03871 0.09474 0.00000 0.09308 3.04481 R18 2.71847 -0.09193 -0.08055 0.00000 -0.10594 2.61253 R19 2.02601 -0.00168 -0.00148 0.00000 -0.00148 2.02453 R20 2.02451 -0.00082 -0.00312 0.00000 -0.00312 2.02139 R21 2.04474 -0.00854 -0.00745 0.00000 -0.00745 2.03729 R22 2.05451 0.00088 0.00330 0.00000 0.00330 2.05780 R23 2.91439 -0.00131 -0.04730 0.00000 -0.05167 2.86272 R24 2.05458 0.00083 0.00340 0.00000 0.00340 2.05798 R25 2.04559 -0.00840 -0.00654 0.00000 -0.00654 2.03905 A1 1.90798 -0.01490 0.06039 0.00000 0.05412 1.96210 A2 2.24167 0.00955 -0.03879 0.00000 -0.03860 2.20307 A3 2.12891 0.00597 -0.02841 0.00000 -0.03184 2.09707 A4 1.86022 0.00328 -0.04141 0.00000 -0.03864 1.82158 A5 2.13283 -0.00567 0.00125 0.00000 -0.00480 2.12804 A6 1.71585 0.02272 0.32816 0.00000 0.33026 2.04611 A7 2.27940 -0.00156 0.02485 0.00000 0.00799 2.28739 A8 1.98300 -0.03356 -0.12428 0.00000 -0.10715 1.87585 A9 1.20386 0.03185 -0.04395 0.00000 -0.04564 1.15822 A10 1.87049 0.00143 -0.03508 0.00000 -0.03565 1.83484 A11 2.27650 0.00030 0.02196 0.00000 0.00539 2.28189 A12 1.94845 -0.02849 -0.11145 0.00000 -0.09529 1.85316 A13 2.12871 -0.00512 0.00144 0.00000 -0.00185 2.12686 A14 1.71683 0.02233 0.32887 0.00000 0.33018 2.04702 A15 1.21238 0.02891 -0.05316 0.00000 -0.05544 1.15694 A16 1.90329 -0.01394 0.05971 0.00000 0.05479 1.95808 A17 2.24341 0.00885 -0.04113 0.00000 -0.04127 2.20213 A18 2.13143 0.00572 -0.02573 0.00000 -0.02964 2.10179 A19 1.88090 0.02451 -0.04612 0.00000 -0.03893 1.84197 A20 1.49740 -0.01319 0.21443 0.00000 0.21192 1.70932 A21 1.97235 -0.03091 -0.09555 0.00000 -0.08580 1.88655 A22 1.38095 0.08794 0.00662 0.00000 -0.01194 1.36901 A23 2.09090 -0.00700 -0.02159 0.00000 -0.02827 2.06263 A24 2.19785 0.01335 0.05613 0.00000 0.04959 2.24744 A25 1.98785 -0.01154 -0.04482 0.00000 -0.04718 1.94067 A26 1.49412 -0.01269 0.21553 0.00000 0.21389 1.70801 A27 1.99651 -0.03257 -0.10131 0.00000 -0.09191 1.90460 A28 1.37934 0.08852 0.00872 0.00000 -0.00979 1.36955 A29 2.08961 -0.00621 -0.01867 0.00000 -0.02495 2.06466 A30 2.20139 0.01240 0.05152 0.00000 0.04455 2.24594 A31 1.98343 -0.01215 -0.04569 0.00000 -0.04806 1.93537 A32 2.09131 -0.00130 -0.03187 0.00000 -0.03248 2.05883 A33 2.13464 -0.00342 0.03092 0.00000 0.03109 2.16573 A34 2.05710 0.00476 0.00076 0.00000 0.00120 2.05829 A35 2.09845 -0.00368 -0.02831 0.00000 -0.02915 2.06930 A36 2.12744 -0.00164 0.02730 0.00000 0.02764 2.15507 A37 2.05705 0.00538 0.00078 0.00000 0.00139 2.05844 A38 1.92010 0.01631 0.03058 0.00000 0.03258 1.95268 A39 1.89220 0.00195 0.01347 0.00000 0.01439 1.90659 A40 1.98498 -0.01502 -0.03211 0.00000 -0.03748 1.94750 A41 1.84295 -0.00639 -0.01304 0.00000 -0.01430 1.82865 A42 1.91208 -0.00868 0.00351 0.00000 0.00040 1.91248 A43 1.90599 0.01260 -0.00120 0.00000 0.00604 1.91204 A44 1.98131 -0.01548 -0.03219 0.00000 -0.03791 1.94341 A45 1.90128 0.00195 0.01441 0.00000 0.01572 1.91700 A46 1.91468 0.01624 0.02936 0.00000 0.03118 1.94586 A47 1.90553 0.01293 -0.00162 0.00000 0.00570 1.91123 A48 1.91322 -0.00829 0.00472 0.00000 0.00172 1.91495 A49 1.84260 -0.00666 -0.01343 0.00000 -0.01475 1.82785 D1 0.02518 -0.00313 0.03679 0.00000 0.03198 0.05716 D2 -2.97488 0.02278 0.18318 0.00000 0.17948 -2.79540 D3 2.08068 -0.02933 0.01840 0.00000 0.04854 2.12923 D4 3.06384 0.00381 -0.07735 0.00000 -0.08521 2.97863 D5 0.06379 0.02971 0.06903 0.00000 0.06228 0.12607 D6 -1.16384 -0.02239 -0.09574 0.00000 -0.06865 -1.23249 D7 -0.05289 0.00514 -0.05646 0.00000 -0.04776 -0.10066 D8 -3.09946 -0.00162 0.04932 0.00000 0.06236 -3.03711 D9 0.01079 -0.00062 -0.00319 0.00000 -0.00276 0.00803 D10 -2.99875 0.02955 0.16352 0.00000 0.16766 -2.83109 D11 1.87209 0.01349 0.31674 0.00000 0.31678 2.18887 D12 2.99452 -0.02992 -0.16772 0.00000 -0.17148 2.82304 D13 -0.01502 0.00024 -0.00101 0.00000 -0.00106 -0.01608 D14 -1.42737 -0.01581 0.15221 0.00000 0.14806 -1.27931 D15 -1.85926 -0.01423 -0.31766 0.00000 -0.31723 -2.17649 D16 1.41438 0.01594 -0.15095 0.00000 -0.14681 1.26757 D17 0.00204 -0.00011 0.00227 0.00000 0.00231 0.00434 D18 -0.92739 0.00880 -0.15592 0.00000 -0.12261 -1.05000 D19 1.18001 -0.01010 -0.08408 0.00000 -0.07160 1.10841 D20 3.11974 0.01401 -0.12964 0.00000 -0.12071 2.99903 D21 1.03176 0.01334 -0.05627 0.00000 -0.03896 0.99280 D22 3.13916 -0.00557 0.01556 0.00000 0.01204 -3.13198 D23 -1.20429 0.01854 -0.02999 0.00000 -0.03707 -1.24136 D24 -3.04601 0.02511 -0.02973 0.00000 -0.01263 -3.05864 D25 -0.93861 0.00621 0.04211 0.00000 0.03838 -0.90024 D26 1.00112 0.03032 -0.00345 0.00000 -0.01073 0.99039 D27 -0.04396 0.00452 -0.03240 0.00000 -0.02791 -0.07187 D28 -3.07796 -0.00227 0.07771 0.00000 0.08533 -2.99263 D29 2.97923 -0.02209 -0.18136 0.00000 -0.17845 2.80077 D30 -0.05478 -0.02888 -0.07126 0.00000 -0.06522 -0.11999 D31 -2.06540 0.02595 -0.03025 0.00000 -0.06003 -2.12542 D32 1.18378 0.01915 0.07985 0.00000 0.05321 1.23700 D33 -1.03393 -0.01353 0.04636 0.00000 0.02941 -1.00453 D34 -3.14009 0.00525 -0.01653 0.00000 -0.01419 3.12890 D35 1.19702 -0.01689 0.02798 0.00000 0.03393 1.23095 D36 0.92598 -0.01017 0.14291 0.00000 0.11313 1.03911 D37 -1.18018 0.00861 0.08003 0.00000 0.06953 -1.11065 D38 -3.12625 -0.01353 0.12454 0.00000 0.11766 -3.00859 D39 3.03934 -0.02499 0.02345 0.00000 0.00638 3.04572 D40 0.93318 -0.00622 -0.03944 0.00000 -0.03722 0.89596 D41 -1.01289 -0.02836 0.00507 0.00000 0.01091 -1.00199 D42 0.05931 -0.00547 0.05498 0.00000 0.04642 0.10573 D43 3.10157 0.00115 -0.04731 0.00000 -0.06076 3.04081 D44 1.16840 0.04348 0.01041 0.00000 -0.00878 1.15962 D45 -1.99746 0.04663 -0.00314 0.00000 -0.01443 -2.01189 D46 -3.12208 -0.00163 0.02024 0.00000 0.01423 -3.10785 D47 -0.00475 0.00152 0.00669 0.00000 0.00857 0.00383 D48 -0.11135 -0.05396 -0.14571 0.00000 -0.15171 -0.26306 D49 3.00598 -0.05081 -0.15926 0.00000 -0.15736 2.84862 D50 0.91944 -0.00730 -0.11768 0.00000 -0.11099 0.80845 D51 2.92676 -0.00506 -0.10973 0.00000 -0.10167 2.82508 D52 -1.23280 0.00249 -0.12280 0.00000 -0.10854 -1.34134 D53 2.25665 0.04028 0.14098 0.00000 0.13906 2.39571 D54 -2.01922 0.04252 0.14893 0.00000 0.14838 -1.87084 D55 0.10441 0.05006 0.13586 0.00000 0.14151 0.24592 D56 -1.00911 -0.00921 -0.01624 0.00000 -0.01691 -1.02603 D57 0.99821 -0.00697 -0.00829 0.00000 -0.00760 0.99061 D58 3.12183 0.00058 -0.02136 0.00000 -0.01446 3.10737 D59 -1.14541 -0.04531 -0.02043 0.00000 0.00051 -1.14490 D60 2.01439 -0.04791 -0.00216 0.00000 0.01059 2.02499 D61 3.11906 0.00144 -0.02399 0.00000 -0.01831 3.10075 D62 -0.00432 -0.00116 -0.00571 0.00000 -0.00823 -0.01255 D63 0.12868 0.05378 0.14319 0.00000 0.14873 0.27741 D64 -2.99471 0.05118 0.16146 0.00000 0.15882 -2.83589 D65 1.20802 -0.00085 0.12773 0.00000 0.11334 1.32135 D66 -2.94801 0.00671 0.11441 0.00000 0.10628 -2.84172 D67 -0.93898 0.00871 0.12200 0.00000 0.11529 -0.82369 D68 -0.12237 -0.05046 -0.13726 0.00000 -0.14257 -0.26494 D69 2.00479 -0.04290 -0.15058 0.00000 -0.14962 1.85517 D70 -2.26937 -0.04090 -0.14299 0.00000 -0.14062 -2.40998 D71 -3.12068 -0.00116 0.02065 0.00000 0.01350 -3.10718 D72 -0.99352 0.00639 0.00734 0.00000 0.00644 -0.98707 D73 1.01551 0.00840 0.01492 0.00000 0.01545 1.03096 D74 -0.00771 0.00050 0.00302 0.00000 0.00273 -0.00497 D75 -3.12600 -0.00243 0.01577 0.00000 0.00768 -3.11832 D76 3.11648 0.00290 -0.01433 0.00000 -0.00638 3.11010 D77 -0.00181 -0.00003 -0.00157 0.00000 -0.00143 -0.00324 D78 0.00779 0.00021 0.00101 0.00000 0.00134 0.00914 D79 -2.11700 -0.00119 0.00571 0.00000 0.00267 -2.11433 D80 2.15559 0.00415 0.02007 0.00000 0.01621 2.17180 D81 -2.14881 -0.00370 -0.01873 0.00000 -0.01455 -2.16336 D82 2.00958 -0.00510 -0.01403 0.00000 -0.01322 1.99636 D83 -0.00102 0.00024 0.00033 0.00000 0.00032 -0.00070 D84 2.12374 0.00173 -0.00440 0.00000 -0.00101 2.12273 D85 -0.00106 0.00032 0.00029 0.00000 0.00032 -0.00074 D86 -2.01165 0.00566 0.01466 0.00000 0.01386 -1.99780 Item Value Threshold Converged? Maximum Force 0.160678 0.000450 NO RMS Force 0.030582 0.000300 NO Maximum Displacement 1.399266 0.001800 NO RMS Displacement 0.297369 0.001200 NO Predicted change in Energy=-2.968089D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.751088 1.124378 -2.372062 2 6 0 0.357187 0.713982 -1.625826 3 6 0 0.361835 -0.760016 -1.627069 4 6 0 1.755607 -1.180162 -2.358206 5 8 0 2.482868 -0.030601 -2.849418 6 1 0 -0.419952 1.395756 -1.496399 7 1 0 -0.412705 -1.442736 -1.485637 8 8 0 2.087321 2.286019 -2.740624 9 8 0 2.091386 -2.340519 -2.703467 10 6 0 0.107440 -1.350711 0.383596 11 6 0 0.110109 1.343656 0.367222 12 6 0 1.208117 0.685594 0.912217 13 6 0 1.200122 -0.696873 0.913899 14 1 0 0.093498 -2.419391 0.416492 15 1 0 0.093352 2.412118 0.397459 16 1 0 2.048254 1.183110 1.353137 17 1 0 2.034520 -1.202362 1.352604 18 6 0 -1.350650 -0.759453 0.033636 19 1 0 -1.714403 -1.122213 -0.914185 20 1 0 -2.070511 -1.123540 0.765098 21 6 0 -1.351918 0.755433 0.031692 22 1 0 -2.073196 1.119388 0.761958 23 1 0 -1.715609 1.117970 -0.917295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.633479 0.000000 3 C 2.456824 1.474006 0.000000 4 C 2.304586 2.465713 1.629014 0.000000 5 O 1.448222 2.563221 2.554401 1.446267 0.000000 6 H 2.356660 1.041879 2.296872 3.480104 3.505926 7 H 3.472438 2.294301 1.042123 2.351999 3.498338 8 O 1.264239 2.589872 3.673641 3.502954 2.352663 9 O 3.497305 3.674062 2.578365 1.256337 2.347399 10 C 4.052320 2.891904 2.111021 3.203595 4.223473 11 C 3.200715 2.104704 2.909639 4.062669 4.226741 12 C 3.357654 2.677042 3.042032 3.804795 4.035818 13 C 3.797112 3.025104 2.676421 3.353924 4.031366 14 H 4.804366 3.749482 2.646066 3.463704 4.699103 15 H 3.475142 2.654611 3.772696 4.822993 4.713690 16 H 3.737494 3.457457 3.937178 4.409621 4.395844 17 H 4.400817 3.918784 3.445577 3.721344 4.385320 18 C 4.353961 2.800273 2.385486 3.942935 4.851709 19 H 4.379750 2.858239 2.224894 3.758926 4.749087 20 H 5.431347 3.871268 3.430877 4.939374 5.915446 21 C 3.942436 2.381202 2.825778 4.372053 4.860476 22 H 4.944417 3.431127 3.894738 5.448219 5.926401 23 H 3.759572 2.227488 2.889011 4.405335 4.762302 6 7 8 9 10 6 H 0.000000 7 H 2.838522 0.000000 8 O 2.937188 4.661409 0.000000 9 O 4.660856 2.925679 4.626689 0.000000 10 C 3.369808 1.942434 5.187146 3.800752 0.000000 11 C 1.938237 3.386798 3.802120 5.189194 2.694417 12 C 2.992720 3.592570 4.083822 4.796947 2.374336 13 C 3.579564 2.985849 4.800032 4.072009 1.379376 14 H 4.298619 2.197314 6.006962 3.705660 1.069277 15 H 2.209790 4.319959 3.720131 6.016265 3.762881 16 H 3.775859 4.583669 4.239907 5.373439 3.335718 17 H 4.570719 3.755303 5.378300 4.213116 2.162087 18 C 2.802166 1.911754 5.365729 4.673233 1.611857 19 H 2.890458 1.457296 5.422640 4.378336 2.248457 20 H 3.766374 2.813541 6.418936 5.552779 2.222750 21 C 1.900957 2.831316 4.675124 5.377950 2.586388 22 H 2.812432 3.791226 5.562284 6.428365 3.316583 23 H 1.446117 2.928785 4.376202 5.444700 3.333198 11 12 13 14 15 11 C 0.000000 12 C 1.391289 0.000000 13 C 2.377129 1.382492 0.000000 14 H 3.763405 3.336024 2.106917 0.000000 15 H 1.069022 2.118623 3.340281 4.831546 0.000000 16 H 2.180415 1.071336 2.108695 4.204329 2.499085 17 H 3.340141 2.107430 1.069673 2.474880 4.212470 18 C 2.582278 3.067141 2.699114 2.233279 3.503765 19 H 3.324358 3.891662 3.466592 2.592658 4.180895 20 H 3.316694 3.747534 3.301701 2.546308 4.161531 21 C 1.611244 2.708132 3.066005 3.509530 2.228721 22 H 2.230008 3.313272 3.746533 4.163756 2.549106 23 H 2.243694 3.475952 3.892096 4.191035 2.583745 16 17 18 19 20 16 H 0.000000 17 H 2.385512 0.000000 18 C 4.131244 3.659948 0.000000 19 H 4.961134 4.381687 1.078088 0.000000 20 H 4.757168 4.147608 1.088943 1.716626 0.000000 21 C 3.672913 4.128648 1.514887 2.133455 2.141214 22 H 4.164121 4.755284 2.140694 2.821872 2.242932 23 H 4.396108 4.959824 2.135926 2.240185 2.825025 21 22 23 21 C 0.000000 22 H 1.089034 0.000000 23 H 1.079019 1.716905 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 1.626774 1.155795 -0.096758 2 6 0 0.167214 0.735767 -0.698020 3 6 0 0.184479 -0.738125 -0.704075 4 6 0 1.639840 -1.148753 -0.098276 5 8 0 2.471392 0.006878 0.156136 6 1 0 -0.433892 1.415215 -1.210402 7 1 0 -0.411869 -1.423218 -1.214993 8 8 0 2.114534 2.321734 -0.065490 9 8 0 2.130377 -2.304928 -0.066445 10 6 0 -1.521786 -1.350794 0.377455 11 6 0 -1.531861 1.343593 0.385248 12 6 0 -1.246254 0.680941 1.574788 13 6 0 -1.240128 -0.701473 1.561401 14 1 0 -1.546345 -2.419782 0.381256 15 1 0 -1.575515 2.411647 0.398011 16 1 0 -1.055218 1.174625 2.506207 17 1 0 -1.041961 -1.210716 2.480968 18 6 0 -2.186535 -0.757459 -0.965731 19 1 0 -1.684598 -1.110376 -1.852175 20 1 0 -3.205632 -1.130250 -1.056646 21 6 0 -2.199561 0.757357 -0.958855 22 1 0 -3.225230 1.112577 -1.047256 23 1 0 -1.703252 1.129707 -1.841643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1734848 0.7543792 0.5900135 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 791.5349679587 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.58D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995106 -0.004298 0.098416 0.007749 Ang= -11.34 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.436957284 A.U. after 18 cycles NFock= 18 Conv=0.40D-08 -V/T= 2.0040 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 -0.008824838 0.082870023 -0.044875322 2 6 0.087892258 -0.069743462 -0.036887885 3 6 0.084406227 0.069513149 -0.032627894 4 6 -0.012216863 -0.075118143 -0.040982900 5 8 -0.059327419 0.001399313 0.059845245 6 1 0.012608448 0.009467379 -0.050367394 7 1 0.012421625 -0.010502103 -0.048935288 8 8 -0.025348471 -0.106343805 0.042740852 9 8 -0.022713354 0.098681088 0.038286293 10 6 -0.015781808 0.001611040 -0.017921072 11 6 -0.008200552 -0.006370971 -0.011506095 12 6 -0.030111819 -0.008372272 0.013718571 13 6 -0.021873193 0.012552365 0.018173867 14 1 0.003058063 -0.005312365 -0.004132983 15 1 0.004206558 0.005561248 -0.004945205 16 1 -0.002699938 0.009789100 -0.007460275 17 1 -0.001292867 -0.009646510 -0.006388173 18 6 0.000604349 -0.012051521 0.053459371 19 1 -0.005830177 -0.004446476 0.009495342 20 1 0.006804359 0.000368719 0.003894219 21 6 0.001003901 0.011842724 0.052980400 22 1 0.007576359 0.000109827 0.004215451 23 1 -0.006360847 0.004141651 0.010220877 ------------------------------------------------------------------- Cartesian Forces: Max 0.106343805 RMS 0.036357418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116915366 RMS 0.023505844 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00521 0.01071 0.01094 0.01239 0.01345 Eigenvalues --- 0.01912 0.02159 0.02631 0.02665 0.03122 Eigenvalues --- 0.03173 0.03516 0.03669 0.03758 0.03900 Eigenvalues --- 0.04402 0.04919 0.05226 0.05365 0.06258 Eigenvalues --- 0.06823 0.07190 0.07432 0.08037 0.08227 Eigenvalues --- 0.08256 0.08747 0.11209 0.13477 0.14465 Eigenvalues --- 0.15435 0.15947 0.15991 0.16759 0.18736 Eigenvalues --- 0.20127 0.21259 0.23339 0.24209 0.24370 Eigenvalues --- 0.24446 0.28187 0.30767 0.30848 0.31704 Eigenvalues --- 0.35209 0.35324 0.35325 0.35325 0.35604 Eigenvalues --- 0.36687 0.36710 0.36875 0.36879 0.37875 Eigenvalues --- 0.38093 0.41750 0.45678 0.52523 0.54366 Eigenvalues --- 0.63125 1.09768 1.12167 RFO step: Lambda=-1.94123450D-01 EMin= 5.21122740D-03 Quartic linear search produced a step of -0.23089. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.19808396 RMS(Int)= 0.01262568 Iteration 2 RMS(Cart)= 0.01806600 RMS(Int)= 0.00278299 Iteration 3 RMS(Cart)= 0.00009919 RMS(Int)= 0.00278185 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00278185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08683 -0.06840 -0.03067 -0.12636 -0.15726 2.92957 R2 2.73674 -0.04234 -0.01387 -0.06070 -0.07358 2.66316 R3 2.38906 -0.11692 -0.01790 -0.08341 -0.10131 2.28776 R4 2.78547 -0.04978 -0.04090 -0.06020 -0.10613 2.67933 R5 1.96887 -0.00947 0.00528 -0.01748 -0.01220 1.95667 R6 3.97731 0.06267 -0.11678 0.12265 0.00442 3.98174 R7 3.07839 -0.06770 -0.02932 -0.12496 -0.15470 2.92369 R8 1.96933 -0.00899 0.00522 -0.01655 -0.01133 1.95800 R9 3.98925 0.06095 -0.11828 0.11928 0.00004 3.98929 R10 2.73305 -0.04054 -0.01350 -0.05799 -0.07061 2.66244 R11 2.37413 -0.10773 -0.01609 -0.07653 -0.09262 2.28151 R12 2.60664 -0.01884 -0.01138 -0.00795 -0.01951 2.58714 R13 2.02064 0.00514 0.00116 0.00797 0.00913 2.02977 R14 3.04597 -0.01696 -0.02108 -0.02342 -0.04290 3.00306 R15 2.62916 -0.02809 -0.01496 -0.01947 -0.03471 2.59444 R16 2.02016 0.00535 0.00122 0.00832 0.00954 2.02970 R17 3.04481 -0.01580 -0.02149 -0.02208 -0.04193 3.00288 R18 2.61253 -0.01096 0.02446 -0.02593 -0.00193 2.61060 R19 2.02453 -0.00064 0.00034 -0.00123 -0.00089 2.02364 R20 2.02139 0.00093 0.00072 0.00133 0.00205 2.02344 R21 2.03729 -0.00488 0.00172 -0.00879 -0.00707 2.03023 R22 2.05780 -0.00201 -0.00076 -0.00283 -0.00360 2.05421 R23 2.86272 0.01506 0.01193 0.02352 0.03981 2.90254 R24 2.05798 -0.00215 -0.00078 -0.00307 -0.00385 2.05412 R25 2.03905 -0.00545 0.00151 -0.00963 -0.00812 2.03093 A1 1.96210 -0.02149 -0.01250 -0.04490 -0.05913 1.90297 A2 2.20307 0.01316 0.00891 0.03096 0.04017 2.24324 A3 2.09707 0.00992 0.00735 0.02341 0.03109 2.12816 A4 1.82158 0.01087 0.00892 0.02239 0.03255 1.85413 A5 2.12804 -0.01442 0.00111 -0.04506 -0.03910 2.08894 A6 2.04611 -0.01707 -0.07625 -0.05583 -0.13079 1.91532 A7 2.28739 0.00035 -0.00185 0.01095 0.00610 2.29350 A8 1.87585 0.00187 0.02474 -0.00272 0.01747 1.89331 A9 1.15822 0.01861 0.01054 0.07869 0.08920 1.24742 A10 1.83484 0.00854 0.00823 0.01697 0.02694 1.86178 A11 2.28189 0.00210 -0.00124 0.01556 0.01110 2.29299 A12 1.85316 0.00357 0.02200 0.00308 0.02063 1.87379 A13 2.12686 -0.01363 0.00043 -0.04356 -0.03856 2.08831 A14 2.04702 -0.01630 -0.07624 -0.05561 -0.13059 1.91642 A15 1.15694 0.01736 0.01280 0.07586 0.08844 1.24538 A16 1.95808 -0.02067 -0.01265 -0.04253 -0.05720 1.90088 A17 2.20213 0.01319 0.00953 0.03070 0.04064 2.24278 A18 2.10179 0.00912 0.00684 0.02143 0.02871 2.13050 A19 1.84197 0.02383 0.00899 0.05298 0.06144 1.90341 A20 1.70932 -0.05049 -0.04893 -0.11819 -0.16254 1.54677 A21 1.88655 -0.00227 0.01981 -0.01352 0.00046 1.88701 A22 1.36901 0.07309 0.00276 0.21537 0.21593 1.58494 A23 2.06263 0.00999 0.00653 0.00703 0.00902 2.07166 A24 2.24744 -0.01539 -0.01145 -0.03416 -0.03902 2.20842 A25 1.94067 0.00046 0.01089 0.00649 0.01631 1.95697 A26 1.70801 -0.04921 -0.04939 -0.11606 -0.16119 1.54682 A27 1.90460 -0.00300 0.02122 -0.01591 -0.00072 1.90388 A28 1.36955 0.07291 0.00226 0.21600 0.21595 1.58550 A29 2.06466 0.00956 0.00576 0.00619 0.00725 2.07191 A30 2.24594 -0.01489 -0.01029 -0.03486 -0.03856 2.20739 A31 1.93537 0.00003 0.01110 0.00666 0.01693 1.95230 A32 2.05883 0.01012 0.00750 0.01345 0.01778 2.07661 A33 2.16573 -0.01647 -0.00718 -0.03462 -0.04040 2.12533 A34 2.05829 0.00645 -0.00028 0.02183 0.02295 2.08124 A35 2.06930 0.00721 0.00673 0.00832 0.01200 2.08130 A36 2.15507 -0.01400 -0.00638 -0.02939 -0.03443 2.12065 A37 2.05844 0.00691 -0.00032 0.02177 0.02280 2.08124 A38 1.95268 0.00433 -0.00752 0.01223 0.00572 1.95841 A39 1.90659 -0.00700 -0.00332 -0.01599 -0.01826 1.88833 A40 1.94750 0.00015 0.00865 0.00010 0.00485 1.95234 A41 1.82865 -0.00096 0.00330 -0.00486 -0.00191 1.82674 A42 1.91248 -0.01066 -0.00009 -0.02603 -0.02456 1.88792 A43 1.91204 0.01448 -0.00140 0.03524 0.03479 1.94682 A44 1.94341 0.00117 0.00875 0.00146 0.00637 1.94978 A45 1.91700 -0.00759 -0.00363 -0.01748 -0.02031 1.89669 A46 1.94586 0.00412 -0.00720 0.01232 0.00634 1.95219 A47 1.91123 0.01447 -0.00132 0.03589 0.03566 1.94689 A48 1.91495 -0.01112 -0.00040 -0.02679 -0.02578 1.88917 A49 1.82785 -0.00089 0.00341 -0.00510 -0.00202 1.82583 D1 0.05716 -0.00609 -0.00739 -0.02639 -0.03250 0.02466 D2 -2.79540 0.00284 -0.04144 0.00506 -0.03404 -2.82943 D3 2.12923 -0.00563 -0.01121 -0.04559 -0.06117 2.06806 D4 2.97863 0.00278 0.01968 0.02436 0.04550 3.02413 D5 0.12607 0.01171 -0.01438 0.05581 0.04396 0.17003 D6 -1.23249 0.00325 0.01585 0.00516 0.01683 -1.21566 D7 -0.10066 0.00872 0.01103 0.04030 0.05085 -0.04980 D8 -3.03711 -0.00034 -0.01440 -0.00878 -0.02334 -3.06045 D9 0.00803 -0.00006 0.00064 -0.00045 0.00007 0.00810 D10 -2.83109 0.01330 -0.03871 0.04850 0.00844 -2.82265 D11 2.18887 -0.01259 -0.07314 -0.05464 -0.12729 2.06158 D12 2.82304 -0.01338 0.03959 -0.04901 -0.00799 2.81505 D13 -0.01608 -0.00001 0.00025 -0.00007 0.00038 -0.01570 D14 -1.27931 -0.02590 -0.03419 -0.10320 -0.13535 -1.41466 D15 -2.17649 0.01288 0.07325 0.05405 0.12655 -2.04995 D16 1.26757 0.02625 0.03390 0.10300 0.13492 1.40249 D17 0.00434 0.00036 -0.00053 -0.00013 -0.00081 0.00353 D18 -1.05000 0.00772 0.02831 0.04953 0.07072 -0.97928 D19 1.10841 -0.00770 0.01653 -0.00882 0.00693 1.11534 D20 2.99903 0.01434 0.02787 0.06417 0.09763 3.09667 D21 0.99280 0.01252 0.00900 0.04184 0.04662 1.03942 D22 -3.13198 -0.00290 -0.00278 -0.01652 -0.01716 3.13404 D23 -1.24136 0.01914 0.00856 0.05647 0.07354 -1.16782 D24 -3.05864 0.01341 0.00292 0.05925 0.05887 -2.99977 D25 -0.90024 -0.00201 -0.00886 0.00090 -0.00492 -0.90515 D26 0.99039 0.02003 0.00248 0.07389 0.08578 1.07617 D27 -0.07187 0.00652 0.00644 0.02787 0.03322 -0.03865 D28 -2.99263 -0.00251 -0.01970 -0.02287 -0.04393 -3.03656 D29 2.80077 -0.00245 0.04120 -0.00420 0.03492 2.83569 D30 -0.11999 -0.01149 0.01506 -0.05495 -0.04223 -0.16223 D31 -2.12542 0.00520 0.01386 0.04370 0.06161 -2.06381 D32 1.23700 -0.00383 -0.01229 -0.00705 -0.01554 1.22146 D33 -1.00453 -0.01114 -0.00679 -0.03919 -0.04170 -1.04622 D34 3.12890 0.00285 0.00328 0.01499 0.01653 -3.13775 D35 1.23095 -0.01802 -0.00784 -0.05264 -0.06889 1.16207 D36 1.03911 -0.00731 -0.02612 -0.04819 -0.06777 0.97134 D37 -1.11065 0.00669 -0.01605 0.00599 -0.00954 -1.12019 D38 -3.00859 -0.01418 -0.02717 -0.06164 -0.09497 -3.10355 D39 3.04572 -0.01269 -0.00147 -0.05710 -0.05527 2.99044 D40 0.89596 0.00130 0.00859 -0.00293 0.00296 0.89892 D41 -1.00199 -0.01957 -0.00252 -0.07056 -0.08247 -1.08445 D42 0.10573 -0.00878 -0.01072 -0.04053 -0.05092 0.05481 D43 3.04081 0.00054 0.01403 0.00890 0.02298 3.06379 D44 1.15962 0.02538 0.00203 0.07037 0.07248 1.23210 D45 -2.01189 0.03012 0.00333 0.09910 0.10191 -1.90998 D46 -3.10785 -0.00659 -0.00329 -0.02106 -0.02397 -3.13182 D47 0.00383 -0.00185 -0.00198 0.00767 0.00546 0.00929 D48 -0.26306 -0.02811 0.03503 -0.11166 -0.07544 -0.33850 D49 2.84862 -0.02337 0.03633 -0.08293 -0.04601 2.80261 D50 0.80845 0.01863 0.02563 0.05305 0.08073 0.88918 D51 2.82508 0.01568 0.02348 0.04440 0.07055 2.89563 D52 -1.34134 0.02924 0.02506 0.07793 0.10499 -1.23635 D53 2.39571 0.01457 -0.03211 0.07859 0.04484 2.44055 D54 -1.87084 0.01162 -0.03426 0.06994 0.03466 -1.83618 D55 0.24592 0.02518 -0.03267 0.10347 0.06910 0.31502 D56 -1.02603 -0.00419 0.00391 -0.00628 -0.00408 -1.03010 D57 0.99061 -0.00714 0.00175 -0.01493 -0.01425 0.97636 D58 3.10737 0.00642 0.00334 0.01860 0.02019 3.12756 D59 -1.14490 -0.02611 -0.00012 -0.07296 -0.07307 -1.21797 D60 2.02499 -0.03086 -0.00245 -0.10176 -0.10348 1.92150 D61 3.10075 0.00655 0.00423 0.02174 0.02565 3.12640 D62 -0.01255 0.00180 0.00190 -0.00706 -0.00477 -0.01732 D63 0.27741 0.02818 -0.03434 0.11152 0.07598 0.35339 D64 -2.83589 0.02343 -0.03667 0.08272 0.04557 -2.79032 D65 1.32135 -0.02832 -0.02617 -0.07539 -0.10389 1.21746 D66 -2.84172 -0.01444 -0.02454 -0.04102 -0.06859 -2.91031 D67 -0.82369 -0.01774 -0.02662 -0.05067 -0.07969 -0.90338 D68 -0.26494 -0.02558 0.03292 -0.10402 -0.06945 -0.33439 D69 1.85517 -0.01171 0.03455 -0.06964 -0.03415 1.82103 D70 -2.40998 -0.01500 0.03247 -0.07929 -0.04525 -2.45523 D71 -3.10718 -0.00691 -0.00312 -0.02016 -0.02138 -3.12856 D72 -0.98707 0.00697 -0.00149 0.01422 0.01393 -0.97315 D73 1.03096 0.00368 -0.00357 0.00457 0.00283 1.03378 D74 -0.00497 -0.00006 -0.00063 0.00004 -0.00050 -0.00548 D75 -3.11832 -0.00417 -0.00177 -0.02622 -0.02828 3.13659 D76 3.11010 0.00400 0.00147 0.02610 0.02809 3.13819 D77 -0.00324 -0.00011 0.00033 -0.00015 0.00031 -0.00293 D78 0.00914 0.00016 -0.00031 0.00062 0.00013 0.00927 D79 -2.11433 -0.00086 -0.00062 -0.00266 -0.00316 -2.11749 D80 2.17180 -0.00168 -0.00374 -0.00167 -0.00565 2.16615 D81 -2.16336 0.00221 0.00336 0.00368 0.00707 -2.15629 D82 1.99636 0.00120 0.00305 0.00040 0.00378 2.00014 D83 -0.00070 0.00037 -0.00007 0.00138 0.00129 0.00059 D84 2.12273 0.00124 0.00023 0.00440 0.00429 2.12702 D85 -0.00074 0.00023 -0.00007 0.00112 0.00100 0.00026 D86 -1.99780 -0.00060 -0.00320 0.00210 -0.00150 -1.99929 Item Value Threshold Converged? Maximum Force 0.116915 0.000450 NO RMS Force 0.023506 0.000300 NO Maximum Displacement 0.770643 0.001800 NO RMS Displacement 0.195026 0.001200 NO Predicted change in Energy=-1.422542D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.833267 1.120949 -2.175464 2 6 0 0.412978 0.684907 -1.732798 3 6 0 0.415728 -0.732933 -1.732470 4 6 0 1.835190 -1.174154 -2.161573 5 8 0 2.602503 -0.027887 -2.448466 6 1 0 -0.364523 1.368234 -1.758382 7 1 0 -0.360298 -1.419356 -1.745560 8 8 0 2.238345 2.235546 -2.418794 9 8 0 2.239800 -2.289189 -2.386564 10 6 0 0.038629 -1.363105 0.246714 11 6 0 0.043392 1.352481 0.231225 12 6 0 1.172820 0.684704 0.635427 13 6 0 1.168385 -0.696752 0.639060 14 1 0 0.041898 -2.437104 0.261640 15 1 0 0.046751 2.426475 0.243559 16 1 0 2.055480 1.205876 0.945330 17 1 0 2.048509 -1.221902 0.949098 18 6 0 -1.434103 -0.769912 0.178950 19 1 0 -1.967191 -1.104986 -0.691549 20 1 0 -1.999254 -1.167945 1.017895 21 6 0 -1.432530 0.766042 0.177885 22 1 0 -1.996608 1.166440 1.016369 23 1 0 -1.965409 1.102398 -0.692710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550260 0.000000 3 C 2.375403 1.417842 0.000000 4 C 2.295146 2.379631 1.547152 0.000000 5 O 1.409284 2.411281 2.406600 1.408902 0.000000 6 H 2.250642 1.035423 2.241510 3.386007 3.350913 7 H 3.383740 2.241883 1.036129 2.247967 3.347902 8 O 1.210630 2.491393 3.550330 3.443073 2.292733 9 O 3.440767 3.551047 2.485359 1.207324 2.291041 10 C 3.906174 2.872796 2.111041 3.010512 3.952247 11 C 3.008224 2.107045 2.888544 3.914066 3.954139 12 C 2.920207 2.487137 2.861786 3.423054 3.473065 13 C 3.415794 2.846986 2.488364 2.918233 3.469422 14 H 4.669928 3.723229 2.649609 3.268471 4.439110 15 H 3.278370 2.659543 3.744689 4.684838 4.450030 16 H 3.129847 3.184586 3.690309 3.919939 3.652295 17 H 3.911287 3.674703 3.177400 3.118342 3.643627 18 C 4.449081 3.030344 2.660219 4.041006 4.873202 19 H 4.647610 3.154857 2.626832 4.077236 5.012884 20 H 5.488606 4.101004 3.685903 4.981166 5.872951 21 C 4.040995 2.657667 3.051629 4.462669 4.879501 22 H 4.985761 3.687262 4.121056 5.500943 5.880759 23 H 4.077848 2.629222 3.181093 4.667419 5.022554 6 7 8 9 10 6 H 0.000000 7 H 2.787623 0.000000 8 O 2.821932 4.534810 0.000000 9 O 4.533636 2.815671 4.524850 0.000000 10 C 3.412207 2.032601 4.989386 3.554847 0.000000 11 C 2.031054 3.428371 3.552496 4.993875 2.715634 12 C 2.925912 3.527977 3.587300 4.372061 2.372974 13 C 3.515922 2.923258 4.369629 3.583041 1.369054 14 H 4.327386 2.286138 5.817454 3.444654 1.074108 15 H 2.301476 4.348874 3.453644 5.827907 3.789590 16 H 3.632194 4.468637 3.522923 4.832284 3.339972 17 H 4.456677 3.619740 4.830391 3.507468 2.133752 18 C 3.077162 2.297515 5.409984 4.731556 1.589153 19 H 3.134246 1.947274 5.641726 4.687663 2.229412 20 H 4.100276 3.222743 6.430539 5.551316 2.187641 21 C 2.291812 3.102465 4.730487 5.421885 2.588883 22 H 3.225472 4.122148 5.556813 6.439602 3.336638 23 H 1.941433 3.169246 4.683475 5.661783 3.313215 11 12 13 14 15 11 C 0.000000 12 C 1.372921 0.000000 13 C 2.373035 1.381468 0.000000 14 H 3.789707 3.341315 2.107188 0.000000 15 H 1.074070 2.110772 3.342011 4.863615 0.000000 16 H 2.140078 1.070863 2.121493 4.218204 2.453026 17 H 3.341149 2.121406 1.070758 2.444545 4.220838 18 C 2.586557 3.019987 2.643860 2.228215 3.523350 19 H 3.306524 3.850133 3.430599 2.592208 4.171524 20 H 3.338233 3.693324 3.224821 2.519719 4.207801 21 C 1.589057 2.646471 3.019471 3.527194 2.224775 22 H 2.193778 3.228384 3.692022 4.208402 2.521952 23 H 2.225192 3.433205 3.851132 4.179490 2.584293 16 17 18 19 20 16 H 0.000000 17 H 2.427790 0.000000 18 C 4.082678 3.595275 0.000000 19 H 4.919485 4.339497 1.074349 0.000000 20 H 4.699059 4.048706 1.087040 1.710904 0.000000 21 C 3.598421 4.082195 1.535955 2.131320 2.183369 22 H 4.052902 4.698049 2.183378 2.842046 2.334386 23 H 4.342974 4.920308 2.132515 2.207385 2.842846 21 22 23 21 C 0.000000 22 H 1.086995 0.000000 23 H 1.074723 1.710563 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 1.543867 1.151774 -0.193451 2 6 0 0.197845 0.706004 -0.820205 3 6 0 0.212543 -0.711757 -0.823821 4 6 0 1.556819 -1.143335 -0.191097 5 8 0 2.307775 0.008576 0.115778 6 1 0 -0.367593 1.386394 -1.358210 7 1 0 -0.347743 -1.401158 -1.357085 8 8 0 1.997335 2.270159 -0.097507 9 8 0 2.017887 -2.254639 -0.090843 10 6 0 -1.389446 -1.361389 0.387833 11 6 0 -1.400188 1.354223 0.390473 12 6 0 -0.828067 0.687366 1.445409 13 6 0 -0.821244 -0.694073 1.439568 14 1 0 -1.387283 -2.435457 0.396771 15 1 0 -1.415730 2.428066 0.406192 16 1 0 -0.386407 1.209259 2.269613 17 1 0 -0.372050 -1.218461 2.257960 18 6 0 -2.441166 -0.773551 -0.648381 19 1 0 -2.249170 -1.102856 -1.652831 20 1 0 -3.419507 -1.181460 -0.407310 21 6 0 -2.453238 0.762344 -0.641935 22 1 0 -3.437726 1.152833 -0.397273 23 1 0 -2.267121 1.104437 -1.643615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558406 0.8177287 0.6177183 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.0158934913 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.27D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998960 0.001347 -0.045570 -0.000337 Ang= 5.23 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.545286934 A.U. after 17 cycles NFock= 17 Conv=0.53D-08 -V/T= 2.0027 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 -0.017694844 0.024209066 -0.020943428 2 6 0.044949490 -0.045137357 -0.018578163 3 6 0.042412312 0.045511986 -0.015017231 4 6 -0.019664476 -0.019182475 -0.019980368 5 8 -0.026872295 0.000608689 0.026297305 6 1 -0.014901898 0.011155030 -0.028676834 7 1 -0.014513207 -0.011111034 -0.028084206 8 8 -0.008467774 -0.034671719 0.015036161 9 8 -0.006356839 0.029746712 0.013411793 10 6 -0.017609759 0.000523095 -0.005445598 11 6 -0.015328848 -0.002188313 -0.002142994 12 6 -0.010677468 -0.005804322 0.035381251 13 6 -0.007410281 0.006762413 0.037504706 14 1 0.003320854 -0.001246150 -0.004895940 15 1 0.003949970 0.001336854 -0.005849158 16 1 -0.000497142 0.005113626 -0.005873404 17 1 -0.000284355 -0.004906877 -0.005437661 18 6 0.022336691 -0.004779495 0.019630979 19 1 0.004152001 -0.009118230 -0.005524235 20 1 0.005920239 0.002366981 0.003043342 21 6 0.022757455 0.004221003 0.018211795 22 1 0.006619364 -0.002047893 0.003247762 23 1 0.003860812 0.008638411 -0.005315872 ------------------------------------------------------------------- Cartesian Forces: Max 0.045511986 RMS 0.018307655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038630683 RMS 0.010313398 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.08D-01 DEPred=-1.42D-01 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 7.73D-01 DXNew= 8.4853D-01 2.3184D+00 Trust test= 7.62D-01 RLast= 7.73D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00520 0.01021 0.01040 0.01256 0.01344 Eigenvalues --- 0.01984 0.02122 0.02634 0.02698 0.03338 Eigenvalues --- 0.03644 0.03690 0.03695 0.03876 0.04039 Eigenvalues --- 0.04908 0.04923 0.05165 0.05383 0.06485 Eigenvalues --- 0.06847 0.07375 0.07734 0.08087 0.08255 Eigenvalues --- 0.08282 0.09288 0.11316 0.13797 0.14229 Eigenvalues --- 0.15569 0.15834 0.16000 0.17237 0.20223 Eigenvalues --- 0.20415 0.20565 0.23095 0.24698 0.24731 Eigenvalues --- 0.26661 0.28286 0.29032 0.30798 0.31784 Eigenvalues --- 0.35164 0.35325 0.35325 0.35332 0.36365 Eigenvalues --- 0.36687 0.36693 0.36875 0.36879 0.37875 Eigenvalues --- 0.40723 0.45802 0.46054 0.50925 0.54100 Eigenvalues --- 0.61840 1.01279 1.12173 RFO step: Lambda=-8.23109116D-02 EMin= 5.19740102D-03 Quartic linear search produced a step of 0.54442. Iteration 1 RMS(Cart)= 0.12365524 RMS(Int)= 0.00982996 Iteration 2 RMS(Cart)= 0.01184680 RMS(Int)= 0.00307968 Iteration 3 RMS(Cart)= 0.00012237 RMS(Int)= 0.00307837 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00307837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92957 -0.03863 -0.08562 -0.11217 -0.19737 2.73219 R2 2.66316 -0.01874 -0.04006 -0.03541 -0.07606 2.58710 R3 2.28776 -0.03778 -0.05515 -0.02812 -0.08327 2.20449 R4 2.67933 -0.02668 -0.05778 -0.05695 -0.11402 2.56531 R5 1.95667 0.01926 -0.00664 0.06629 0.05965 2.01631 R6 3.98174 0.03636 0.00241 0.06892 0.07090 4.05263 R7 2.92369 -0.03785 -0.08422 -0.10926 -0.19336 2.73033 R8 1.95800 0.01859 -0.00617 0.06397 0.05780 2.01580 R9 3.98929 0.03618 0.00002 0.06998 0.07035 4.05963 R10 2.66244 -0.01795 -0.03844 -0.03373 -0.07297 2.58947 R11 2.28151 -0.03210 -0.05042 -0.02248 -0.07290 2.20861 R12 2.58714 0.00273 -0.01062 0.01005 -0.00194 2.58520 R13 2.02977 0.00119 0.00497 0.00154 0.00651 2.03628 R14 3.00306 -0.03423 -0.02336 -0.12018 -0.14244 2.86062 R15 2.59444 -0.00012 -0.01890 0.00574 -0.01462 2.57983 R16 2.02970 0.00128 0.00519 0.00176 0.00695 2.03665 R17 3.00288 -0.03392 -0.02283 -0.11944 -0.14103 2.86185 R18 2.61060 -0.00100 -0.00105 0.00765 0.00371 2.61430 R19 2.02364 0.00038 -0.00049 0.00162 0.00113 2.02477 R20 2.02344 0.00060 0.00112 0.00166 0.00278 2.02622 R21 2.03023 0.00526 -0.00385 0.02044 0.01660 2.04682 R22 2.05421 -0.00160 -0.00196 -0.00440 -0.00636 2.04785 R23 2.90254 0.00313 0.02167 0.01677 0.04147 2.94401 R24 2.05412 -0.00168 -0.00210 -0.00462 -0.00672 2.04741 R25 2.03093 0.00510 -0.00442 0.02014 0.01573 2.04666 A1 1.90297 -0.00975 -0.03219 -0.03095 -0.06762 1.83535 A2 2.24324 0.00775 0.02187 0.03297 0.05044 2.29368 A3 2.12816 0.00297 0.01693 0.01312 0.02579 2.15396 A4 1.85413 0.00631 0.01772 0.02167 0.04039 1.89453 A5 2.08894 -0.00576 -0.02129 -0.01503 -0.02745 2.06149 A6 1.91532 -0.01148 -0.07120 -0.09311 -0.16445 1.75087 A7 2.29350 -0.00209 0.00332 -0.01671 -0.02303 2.27047 A8 1.89331 -0.00067 0.00951 -0.00068 0.00556 1.89887 A9 1.24742 0.01296 0.04856 0.10216 0.15226 1.39968 A10 1.86178 0.00486 0.01467 0.01612 0.03241 1.89420 A11 2.29299 -0.00123 0.00604 -0.01370 -0.01823 2.27476 A12 1.87379 0.00091 0.01123 0.00739 0.01514 1.88894 A13 2.08831 -0.00518 -0.02099 -0.01287 -0.02500 2.06330 A14 1.91642 -0.01130 -0.07110 -0.09308 -0.16447 1.75195 A15 1.24538 0.01205 0.04815 0.09878 0.14813 1.39351 A16 1.90088 -0.00936 -0.03114 -0.02887 -0.06500 1.83588 A17 2.24278 0.00789 0.02213 0.03338 0.05135 2.29413 A18 2.13050 0.00246 0.01563 0.01088 0.02251 2.15300 A19 1.90341 0.00834 0.03345 0.02763 0.05868 1.96209 A20 1.54677 0.01165 -0.08849 0.11323 0.03033 1.57711 A21 1.88701 -0.00268 0.00025 -0.02374 -0.02785 1.85915 A22 1.58494 -0.00403 0.11756 -0.06232 0.05354 1.63847 A23 2.07166 -0.00059 0.00491 -0.00504 -0.00375 2.06791 A24 2.20842 -0.00558 -0.02124 -0.03508 -0.05569 2.15274 A25 1.95697 0.00397 0.00888 0.02662 0.03502 1.99199 A26 1.54682 0.01213 -0.08776 0.11439 0.03213 1.57895 A27 1.90388 -0.00375 -0.00039 -0.03079 -0.03555 1.86833 A28 1.58550 -0.00384 0.11757 -0.06106 0.05474 1.64024 A29 2.07191 -0.00086 0.00395 -0.00621 -0.00582 2.06609 A30 2.20739 -0.00581 -0.02099 -0.03715 -0.05750 2.14989 A31 1.95230 0.00441 0.00922 0.03018 0.03919 1.99148 A32 2.07661 -0.00022 0.00968 0.00103 0.00647 2.08308 A33 2.12533 -0.00563 -0.02199 -0.02562 -0.04744 2.07789 A34 2.08124 0.00583 0.01249 0.02445 0.03664 2.11788 A35 2.08130 -0.00141 0.00653 -0.00281 -0.00044 2.08086 A36 2.12065 -0.00463 -0.01874 -0.02192 -0.04060 2.08004 A37 2.08124 0.00604 0.01241 0.02477 0.03687 2.11811 A38 1.95841 -0.00716 0.00312 -0.06461 -0.06038 1.89802 A39 1.88833 -0.00248 -0.00994 -0.01106 -0.01993 1.86840 A40 1.95234 0.00301 0.00264 0.01390 0.01220 1.96455 A41 1.82674 0.00282 -0.00104 0.02764 0.02471 1.85145 A42 1.88792 0.00202 -0.01337 0.03060 0.01879 1.90670 A43 1.94682 0.00170 0.01894 0.00341 0.02330 1.97012 A44 1.94978 0.00371 0.00347 0.01603 0.01536 1.96514 A45 1.89669 -0.00297 -0.01106 -0.01506 -0.02534 1.87135 A46 1.95219 -0.00716 0.00345 -0.06233 -0.05769 1.89450 A47 1.94689 0.00159 0.01941 0.00357 0.02413 1.97101 A48 1.88917 0.00169 -0.01403 0.02902 0.01647 1.90564 A49 1.82583 0.00301 -0.00110 0.02861 0.02557 1.85140 D1 0.02466 -0.00381 -0.01769 -0.05468 -0.06995 -0.04529 D2 -2.82943 0.00094 -0.01853 -0.02217 -0.03792 -2.86736 D3 2.06806 -0.00697 -0.03330 -0.09105 -0.12389 1.94417 D4 3.02413 0.00389 0.02477 0.06678 0.09358 3.11770 D5 0.17003 0.00865 0.02393 0.09930 0.12561 0.29564 D6 -1.21566 0.00073 0.00916 0.03041 0.03964 -1.17602 D7 -0.04980 0.00644 0.02768 0.09241 0.12075 0.07095 D8 -3.06045 -0.00122 -0.01271 -0.02177 -0.02943 -3.08987 D9 0.00810 -0.00023 0.00004 -0.00205 -0.00232 0.00578 D10 -2.82265 0.00632 0.00459 0.03834 0.03855 -2.78410 D11 2.06158 -0.01042 -0.06930 -0.09825 -0.16935 1.89223 D12 2.81505 -0.00632 -0.00435 -0.03814 -0.03823 2.77682 D13 -0.01570 0.00023 0.00021 0.00225 0.00264 -0.01307 D14 -1.41466 -0.01651 -0.07369 -0.13434 -0.20526 -1.61992 D15 -2.04995 0.01017 0.06889 0.09567 0.16578 -1.88417 D16 1.40249 0.01672 0.07345 0.13606 0.20665 1.60914 D17 0.00353 -0.00002 -0.00044 -0.00053 -0.00125 0.00228 D18 -0.97928 -0.00425 0.03850 -0.01576 0.01696 -0.96231 D19 1.11534 -0.00115 0.00377 0.01641 0.01634 1.13168 D20 3.09667 0.00148 0.05315 0.02018 0.07204 -3.11448 D21 1.03942 -0.00333 0.02538 -0.04086 -0.01558 1.02384 D22 3.13404 -0.00022 -0.00934 -0.00869 -0.01621 3.11783 D23 -1.16782 0.00240 0.04003 -0.00492 0.03949 -1.12833 D24 -2.99977 -0.00338 0.03205 -0.04221 -0.00528 -3.00505 D25 -0.90515 -0.00027 -0.00268 -0.01004 -0.00591 -0.91106 D26 1.07617 0.00235 0.04670 -0.00628 0.04979 1.12596 D27 -0.03865 0.00435 0.01809 0.05871 0.07458 0.03593 D28 -3.03656 -0.00344 -0.02392 -0.06292 -0.08870 -3.12527 D29 2.83569 -0.00072 0.01901 0.02299 0.03921 2.87490 D30 -0.16223 -0.00851 -0.02299 -0.09864 -0.12408 -0.28630 D31 -2.06381 0.00637 0.03354 0.08858 0.12094 -1.94287 D32 1.22146 -0.00142 -0.00846 -0.03305 -0.04235 1.17911 D33 -1.04622 0.00354 -0.02270 0.04032 0.01830 -1.02792 D34 -3.13775 0.00037 0.00900 0.00834 0.01623 -3.12153 D35 1.16207 -0.00197 -0.03750 0.00642 -0.03522 1.12685 D36 0.97134 0.00392 -0.03690 0.01513 -0.01644 0.95490 D37 -1.12019 0.00075 -0.00520 -0.01685 -0.01851 -1.13870 D38 -3.10355 -0.00159 -0.05170 -0.01877 -0.06996 3.10967 D39 2.99044 0.00345 -0.03009 0.04337 0.00823 2.99868 D40 0.89892 0.00027 0.00161 0.01139 0.00616 0.90507 D41 -1.08445 -0.00206 -0.04490 0.00948 -0.04529 -1.12974 D42 0.05481 -0.00661 -0.02772 -0.09367 -0.12240 -0.06759 D43 3.06379 0.00120 0.01251 0.02112 0.02781 3.09160 D44 1.23210 -0.00734 0.03946 -0.07303 -0.03412 1.19798 D45 -1.90998 0.00050 0.05548 0.00950 0.06296 -1.84702 D46 -3.13182 -0.00385 -0.01305 -0.03632 -0.04950 3.10187 D47 0.00929 0.00399 0.00297 0.04620 0.04759 0.05688 D48 -0.33850 -0.01109 -0.04107 -0.08019 -0.11953 -0.45802 D49 2.80261 -0.00325 -0.02505 0.00234 -0.02244 2.78017 D50 0.88918 -0.00098 0.04395 -0.01440 0.03135 0.92052 D51 2.89563 -0.00301 0.03841 -0.02324 0.01820 2.91383 D52 -1.23635 -0.00061 0.05716 -0.01750 0.04162 -1.19473 D53 2.44055 0.01054 0.02441 0.08036 0.10296 2.54351 D54 -1.83618 0.00851 0.01887 0.07153 0.08981 -1.74636 D55 0.31502 0.01091 0.03762 0.07726 0.11323 0.42825 D56 -1.03010 0.00307 -0.00222 0.03446 0.03005 -1.00006 D57 0.97636 0.00104 -0.00776 0.02563 0.01690 0.99326 D58 3.12756 0.00344 0.01099 0.03136 0.04032 -3.11531 D59 -1.21797 0.00653 -0.03978 0.06723 0.02834 -1.18963 D60 1.92150 -0.00121 -0.05634 -0.01426 -0.06804 1.85346 D61 3.12640 0.00402 0.01396 0.03784 0.05197 -3.10482 D62 -0.01732 -0.00373 -0.00260 -0.04364 -0.04441 -0.06173 D63 0.35339 0.01086 0.04137 0.07672 0.11613 0.46952 D64 -2.79032 0.00312 0.02481 -0.00476 0.01975 -2.77057 D65 1.21746 0.00144 -0.05656 0.02346 -0.03559 1.18187 D66 -2.91031 0.00385 -0.03734 0.02815 -0.01274 -2.92305 D67 -0.90338 0.00171 -0.04338 0.01896 -0.02663 -0.93001 D68 -0.33439 -0.01081 -0.03781 -0.07364 -0.10981 -0.44420 D69 1.82103 -0.00840 -0.01859 -0.06895 -0.08696 1.73407 D70 -2.45523 -0.01053 -0.02463 -0.07815 -0.10085 -2.55608 D71 -3.12856 -0.00358 -0.01164 -0.03158 -0.04111 3.11351 D72 -0.97315 -0.00117 0.00758 -0.02689 -0.01826 -0.99141 D73 1.03378 -0.00330 0.00154 -0.03608 -0.03215 1.00163 D74 -0.00548 0.00006 -0.00027 0.00116 0.00088 -0.00459 D75 3.13659 -0.00760 -0.01540 -0.07947 -0.09837 3.03822 D76 3.13819 0.00762 0.01529 0.08062 0.09964 -3.04536 D77 -0.00293 -0.00004 0.00017 -0.00001 0.00040 -0.00254 D78 0.00927 0.00003 0.00007 -0.00093 -0.00100 0.00827 D79 -2.11749 0.00009 -0.00172 0.00453 0.00315 -2.11434 D80 2.16615 -0.00538 -0.00308 -0.04883 -0.05239 2.11376 D81 -2.15629 0.00567 0.00385 0.05007 0.05426 -2.10203 D82 2.00014 0.00573 0.00206 0.05553 0.05842 2.05856 D83 0.00059 0.00025 0.00070 0.00217 0.00288 0.00347 D84 2.12702 0.00017 0.00234 -0.00293 -0.00115 2.12586 D85 0.00026 0.00023 0.00054 0.00253 0.00300 0.00326 D86 -1.99929 -0.00524 -0.00081 -0.05083 -0.05254 -2.05183 Item Value Threshold Converged? Maximum Force 0.038631 0.000450 NO RMS Force 0.010313 0.000300 NO Maximum Displacement 0.649929 0.001800 NO RMS Displacement 0.124311 0.001200 NO Predicted change in Energy=-5.198193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.743091 1.114698 -2.054264 2 6 0 0.387282 0.656000 -1.849915 3 6 0 0.386610 -0.701498 -1.846254 4 6 0 1.742340 -1.161850 -2.040170 5 8 0 2.502298 -0.023426 -2.104539 6 1 0 -0.408676 1.343013 -2.031370 7 1 0 -0.409218 -1.391979 -2.012918 8 8 0 2.188974 2.188861 -2.145020 9 8 0 2.190226 -2.238688 -2.116254 10 6 0 0.035622 -1.367884 0.165656 11 6 0 0.043302 1.352592 0.148980 12 6 0 1.151471 0.684670 0.584383 13 6 0 1.150451 -0.698745 0.590995 14 1 0 0.061013 -2.444845 0.140574 15 1 0 0.073528 2.429469 0.117887 16 1 0 2.033586 1.242558 0.826584 17 1 0 2.032872 -1.256213 0.836428 18 6 0 -1.359283 -0.782914 0.225367 19 1 0 -1.923308 -1.139896 -0.627635 20 1 0 -1.842059 -1.201182 1.100771 21 6 0 -1.354715 0.774980 0.222435 22 1 0 -1.831878 1.200158 1.097297 23 1 0 -1.919771 1.130950 -0.630198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445814 0.000000 3 C 2.276374 1.357503 0.000000 4 C 2.276592 2.275293 1.444830 0.000000 5 O 1.369033 2.236011 2.236656 1.370288 0.000000 6 H 2.163967 1.066988 2.201539 3.301710 3.216564 7 H 3.304176 2.203453 1.066716 2.164002 3.218425 8 O 1.166565 2.383871 3.419350 3.381973 2.234732 9 O 3.383633 3.420637 2.385138 1.168747 2.237166 10 C 3.742554 2.877898 2.148266 2.796606 3.611903 11 C 2.792876 2.144562 2.884113 3.741862 3.608107 12 C 2.738138 2.551591 2.900771 3.262980 3.091349 13 C 3.261471 2.894098 2.554143 2.736390 3.090219 14 H 4.507444 3.699154 2.663224 3.037859 4.106541 15 H 3.038799 2.667560 3.709289 4.509957 4.105459 16 H 2.898279 3.196563 3.692689 3.752903 3.227056 17 H 3.749839 3.685235 3.196040 2.892771 3.223261 18 C 4.292129 3.070466 2.710422 3.859575 4.573521 19 H 4.534417 3.171441 2.648196 3.928449 4.797264 20 H 5.307621 4.138313 3.728486 4.766023 5.525809 21 C 3.859426 2.709861 3.080856 4.296795 4.574802 22 H 4.766555 3.729188 4.147587 5.310162 5.525758 23 H 3.929985 2.652505 3.186856 4.544888 4.802183 6 7 8 9 10 6 H 0.000000 7 H 2.735055 0.000000 8 O 2.734257 4.426113 0.000000 9 O 4.426068 2.735818 4.427643 0.000000 10 C 3.517568 2.223657 4.756741 3.256950 0.000000 11 C 2.226725 3.522961 3.250490 4.757926 2.720538 12 C 3.116030 3.673445 3.284607 4.113207 2.373484 13 C 3.671028 3.113439 4.111274 3.283558 1.368029 14 H 4.391562 2.442780 5.587790 3.109553 1.077552 15 H 2.456056 4.401913 3.107048 5.591375 3.797842 16 H 3.760670 4.579395 3.122509 4.561130 3.353073 17 H 4.576177 3.755131 4.558721 3.115821 2.109836 18 C 3.242850 2.506692 5.200030 4.494606 1.513776 19 H 3.229460 2.067613 5.503993 4.510486 2.125723 20 H 4.282268 3.432855 6.186823 5.261652 2.104261 21 C 2.509440 3.253687 4.490171 5.207520 2.555020 22 H 3.440126 4.291454 5.259031 6.191114 3.309132 23 H 2.071632 3.249439 4.505069 5.518595 3.271256 11 12 13 14 15 11 C 0.000000 12 C 1.365187 0.000000 13 C 2.372580 1.383431 0.000000 14 H 3.797488 3.343640 2.106803 0.000000 15 H 1.077749 2.103308 3.342052 4.874382 0.000000 16 H 2.105347 1.071461 2.145714 4.237759 2.398507 17 H 3.352139 2.146490 1.072229 2.405262 4.235514 18 C 2.556064 2.930287 2.537623 2.187795 3.519076 19 H 3.268514 3.775221 3.335815 2.496110 4.157345 20 H 3.313948 3.575516 3.076918 2.467865 4.221038 21 C 1.514425 2.533798 2.929770 3.518275 2.188183 22 H 2.106856 3.070698 3.571618 4.217155 2.470025 23 H 2.123652 3.332702 3.776950 4.159796 2.493797 16 17 18 19 20 16 H 0.000000 17 H 2.498791 0.000000 18 C 3.996944 3.479098 0.000000 19 H 4.842298 4.219996 1.083131 0.000000 20 H 4.589953 3.884326 1.083676 1.731400 0.000000 21 C 3.473357 3.997308 1.557903 2.170868 2.216798 22 H 3.875165 4.586731 2.217246 2.908539 2.401364 23 H 4.214701 4.844886 2.170025 2.270850 2.905362 21 22 23 21 C 0.000000 22 H 1.083441 0.000000 23 H 1.083044 1.731113 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 1.445501 1.141150 -0.241281 2 6 0 0.281766 0.677053 -0.962887 3 6 0 0.288324 -0.680432 -0.965614 4 6 0 1.451648 -1.135433 -0.239539 5 8 0 2.065408 0.005621 0.206536 6 1 0 -0.213364 1.363082 -1.613020 7 1 0 -0.206687 -1.371963 -1.609534 8 8 0 1.837013 2.217234 -0.018485 9 8 0 1.850161 -2.210386 -0.012310 10 6 0 -1.274618 -1.362599 0.340872 11 6 0 -1.276893 1.357937 0.343299 12 6 0 -0.707625 0.690032 1.389038 13 6 0 -0.703059 -0.693391 1.388242 14 1 0 -1.231549 -2.439269 0.334093 15 1 0 -1.241221 2.435096 0.343127 16 1 0 -0.194623 1.248668 2.145863 17 1 0 -0.184158 -1.250100 2.143551 18 6 0 -2.382017 -0.782110 -0.512485 19 1 0 -2.259043 -1.134438 -1.529301 20 1 0 -3.313118 -1.208193 -0.157721 21 6 0 -2.387465 0.775770 -0.505934 22 1 0 -3.319794 1.193127 -0.144797 23 1 0 -2.270472 1.136366 -1.520462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2866053 0.9179952 0.6780992 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 835.9636705999 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000077 -0.005747 0.000855 Ang= 0.67 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.586957765 A.U. after 16 cycles NFock= 16 Conv=0.74D-08 -V/T= 2.0006 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 -0.013268669 -0.034071545 0.001071001 2 6 -0.035227365 0.022432475 -0.007764496 3 6 -0.034525848 -0.021558973 -0.005393666 4 6 -0.010669131 0.030161186 -0.000123929 5 8 0.037921888 -0.000906425 -0.000154651 6 1 -0.000335223 -0.006972957 -0.011031166 7 1 -0.000410202 0.006958015 -0.011589902 8 8 0.023262475 0.051810855 -0.005921712 9 8 0.021442774 -0.047355186 -0.004842363 10 6 0.005526887 -0.001631800 0.001902696 11 6 0.002373426 0.002315129 0.002308895 12 6 0.002291155 0.001247362 0.026366847 13 6 -0.000429057 -0.002695434 0.026233726 14 1 0.002876547 0.001846997 -0.005958026 15 1 0.002706606 -0.002024681 -0.006514409 16 1 0.002384217 -0.001961632 -0.003096918 17 1 0.001570613 0.002013152 -0.003086930 18 6 -0.000993268 0.003352945 -0.001688112 19 1 -0.002193903 -0.001018603 0.002501738 20 1 -0.000430270 0.005271565 0.003539249 21 6 -0.001168123 -0.003080951 -0.002984028 22 1 -0.000182085 -0.005136516 0.003740267 23 1 -0.002523445 0.001005020 0.002485889 ------------------------------------------------------------------- Cartesian Forces: Max 0.051810855 RMS 0.014919609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057059026 RMS 0.008571549 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.17D-02 DEPred=-5.20D-02 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 8.80D-01 DXNew= 1.4270D+00 2.6403D+00 Trust test= 8.02D-01 RLast= 8.80D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00523 0.00988 0.01014 0.01243 0.01378 Eigenvalues --- 0.01944 0.02080 0.02615 0.02756 0.03343 Eigenvalues --- 0.03716 0.03821 0.03977 0.04124 0.04142 Eigenvalues --- 0.04752 0.04917 0.05216 0.05446 0.06789 Eigenvalues --- 0.07016 0.07526 0.07847 0.08120 0.08409 Eigenvalues --- 0.08562 0.10154 0.11283 0.13014 0.13190 Eigenvalues --- 0.15131 0.15795 0.15907 0.18185 0.19463 Eigenvalues --- 0.19950 0.20446 0.22887 0.24963 0.24993 Eigenvalues --- 0.26782 0.28340 0.30797 0.31766 0.32232 Eigenvalues --- 0.35113 0.35325 0.35325 0.35336 0.36234 Eigenvalues --- 0.36687 0.36704 0.36876 0.36878 0.37875 Eigenvalues --- 0.42854 0.45886 0.46505 0.53517 0.54069 Eigenvalues --- 0.62371 1.10989 1.12174 RFO step: Lambda=-2.79061295D-02 EMin= 5.23466895D-03 Quartic linear search produced a step of -0.10276. Iteration 1 RMS(Cart)= 0.04430656 RMS(Int)= 0.00102320 Iteration 2 RMS(Cart)= 0.00114439 RMS(Int)= 0.00045495 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00045495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73219 0.02901 0.02028 0.05772 0.07805 2.81024 R2 2.58710 0.02313 0.00782 0.03165 0.03930 2.62640 R3 2.20449 0.05706 0.00856 0.04412 0.05268 2.25717 R4 2.56531 0.01659 0.01172 0.01839 0.02995 2.59526 R5 2.01631 -0.00236 -0.00613 0.00608 -0.00005 2.01627 R6 4.05263 0.01983 -0.00729 0.08838 0.08101 4.13364 R7 2.73033 0.02930 0.01987 0.05847 0.07841 2.80874 R8 2.01580 -0.00239 -0.00594 0.00554 -0.00040 2.01540 R9 4.05963 0.02011 -0.00723 0.09075 0.08339 4.14302 R10 2.58947 0.02203 0.00750 0.02986 0.03721 2.62668 R11 2.20861 0.05216 0.00749 0.04043 0.04792 2.25653 R12 2.58520 0.00822 0.00020 0.00616 0.00666 2.59186 R13 2.03628 -0.00164 -0.00067 -0.00250 -0.00317 2.03311 R14 2.86062 0.00425 0.01464 -0.01693 -0.00245 2.85817 R15 2.57983 0.01150 0.00150 0.01082 0.01269 2.59252 R16 2.03665 -0.00176 -0.00071 -0.00272 -0.00344 2.03321 R17 2.86185 0.00380 0.01449 -0.01734 -0.00296 2.85889 R18 2.61430 0.00036 -0.00038 0.02737 0.02768 2.64198 R19 2.02477 0.00024 -0.00012 0.00089 0.00078 2.02555 R20 2.02622 -0.00046 -0.00029 -0.00051 -0.00079 2.02543 R21 2.04682 -0.00049 -0.00171 0.00201 0.00031 2.04713 R22 2.04785 0.00102 0.00065 0.00090 0.00155 2.04940 R23 2.94401 -0.00636 -0.00426 -0.00922 -0.01382 2.93019 R24 2.04741 0.00108 0.00069 0.00099 0.00168 2.04909 R25 2.04666 -0.00031 -0.00162 0.00221 0.00059 2.04725 A1 1.83535 0.00612 0.00695 0.01975 0.02663 1.86198 A2 2.29368 -0.00110 -0.00518 -0.00367 -0.00850 2.28518 A3 2.15396 -0.00503 -0.00265 -0.01710 -0.01948 2.13448 A4 1.89453 -0.00202 -0.00415 -0.00874 -0.01305 1.88148 A5 2.06149 0.00257 0.00282 0.00672 0.00812 2.06961 A6 1.75087 0.00033 0.01690 -0.01472 0.00244 1.75331 A7 2.27047 -0.00174 0.00237 -0.01473 -0.01200 2.25847 A8 1.89887 -0.00328 -0.00057 -0.00529 -0.00622 1.89266 A9 1.39968 0.00645 -0.01565 0.06212 0.04666 1.44634 A10 1.89420 -0.00178 -0.00333 -0.00829 -0.01188 1.88232 A11 2.27476 -0.00197 0.00187 -0.01575 -0.01354 2.26122 A12 1.88894 -0.00275 -0.00156 -0.00170 -0.00353 1.88541 A13 2.06330 0.00251 0.00257 0.00663 0.00773 2.07104 A14 1.75195 0.00002 0.01690 -0.01409 0.00310 1.75505 A15 1.39351 0.00643 -0.01522 0.06189 0.04688 1.44039 A16 1.83588 0.00613 0.00668 0.01967 0.02631 1.86220 A17 2.29413 -0.00111 -0.00528 -0.00343 -0.00840 2.28573 A18 2.15300 -0.00502 -0.00231 -0.01722 -0.01931 2.13369 A19 1.96209 -0.00852 -0.00603 -0.02772 -0.03410 1.92799 A20 1.57711 0.01196 -0.00312 0.07520 0.07219 1.64929 A21 1.85915 -0.00440 0.00286 -0.03601 -0.03325 1.82590 A22 1.63847 -0.00469 -0.00550 -0.00286 -0.00680 1.63167 A23 2.06791 -0.00152 0.00038 0.00386 0.00482 2.07274 A24 2.15274 -0.00316 0.00572 -0.05076 -0.04570 2.10704 A25 1.99199 0.00313 -0.00360 0.02822 0.02404 2.01603 A26 1.57895 0.01176 -0.00330 0.07523 0.07204 1.65099 A27 1.86833 -0.00484 0.00365 -0.04034 -0.03679 1.83154 A28 1.64024 -0.00434 -0.00563 -0.00245 -0.00650 1.63374 A29 2.06609 -0.00121 0.00060 0.00408 0.00536 2.07145 A30 2.14989 -0.00340 0.00591 -0.05092 -0.04562 2.10427 A31 1.99148 0.00313 -0.00403 0.02901 0.02436 2.01585 A32 2.08308 -0.00125 -0.00067 0.00221 0.00058 2.08367 A33 2.07789 0.00277 0.00488 -0.00484 -0.00045 2.07744 A34 2.11788 -0.00190 -0.00377 -0.00452 -0.00867 2.10921 A35 2.08086 -0.00050 0.00004 0.00343 0.00240 2.08327 A36 2.08004 0.00208 0.00417 -0.00630 -0.00261 2.07744 A37 2.11811 -0.00196 -0.00379 -0.00431 -0.00849 2.10963 A38 1.89802 0.00080 0.00621 -0.00147 0.00469 1.90272 A39 1.86840 0.00098 0.00205 -0.00652 -0.00427 1.86413 A40 1.96455 0.00202 -0.00125 0.01361 0.01173 1.97627 A41 1.85145 0.00060 -0.00254 0.00720 0.00479 1.85624 A42 1.90670 -0.00094 -0.00193 0.01242 0.01052 1.91722 A43 1.97012 -0.00340 -0.00239 -0.02534 -0.02752 1.94260 A44 1.96514 0.00152 -0.00158 0.01318 0.01098 1.97612 A45 1.87135 0.00109 0.00260 -0.00952 -0.00676 1.86459 A46 1.89450 0.00103 0.00593 0.00178 0.00766 1.90216 A47 1.97101 -0.00336 -0.00248 -0.02526 -0.02756 1.94345 A48 1.90564 -0.00070 -0.00169 0.01259 0.01086 1.91650 A49 1.85140 0.00053 -0.00263 0.00744 0.00499 1.85639 D1 -0.04529 -0.00055 0.00719 -0.03821 -0.03155 -0.07685 D2 -2.86736 0.00312 0.00390 0.01039 0.01406 -2.85329 D3 1.94417 -0.00475 0.01273 -0.05373 -0.04186 1.90232 D4 3.11770 -0.00038 -0.00962 0.01700 0.00711 3.12482 D5 0.29564 0.00330 -0.01291 0.06561 0.05273 0.34837 D6 -1.17602 -0.00457 -0.00407 0.00148 -0.00319 -1.17921 D7 0.07095 0.00074 -0.01241 0.06690 0.05397 0.12491 D8 -3.08987 0.00062 0.00302 0.01745 0.01951 -3.07036 D9 0.00578 -0.00019 0.00024 -0.00281 -0.00249 0.00329 D10 -2.78410 0.00342 -0.00396 0.05349 0.04963 -2.73447 D11 1.89223 -0.00225 0.01740 -0.02356 -0.00589 1.88634 D12 2.77682 -0.00340 0.00393 -0.05366 -0.04979 2.72702 D13 -0.01307 0.00021 -0.00027 0.00263 0.00233 -0.01074 D14 -1.61992 -0.00546 0.02109 -0.07442 -0.05319 -1.67311 D15 -1.88417 0.00190 -0.01704 0.02075 0.00356 -1.88061 D16 1.60914 0.00551 -0.02124 0.07705 0.05568 1.66481 D17 0.00228 -0.00016 0.00013 0.00000 0.00016 0.00244 D18 -0.96231 -0.00009 -0.00174 -0.01427 -0.01560 -0.97791 D19 1.13168 0.00194 -0.00168 0.00953 0.00786 1.13954 D20 -3.11448 0.00252 -0.00740 0.03032 0.02331 -3.09117 D21 1.02384 -0.00334 0.00160 -0.03249 -0.03114 0.99269 D22 3.11783 -0.00131 0.00167 -0.00869 -0.00768 3.11015 D23 -1.12833 -0.00073 -0.00406 0.01210 0.00777 -1.12057 D24 -3.00505 -0.00344 0.00054 -0.02984 -0.02974 -3.03479 D25 -0.91106 -0.00141 0.00061 -0.00604 -0.00628 -0.91733 D26 1.12596 -0.00082 -0.00512 0.01476 0.00917 1.13514 D27 0.03593 0.00083 -0.00766 0.04254 0.03545 0.07138 D28 -3.12527 0.00063 0.00912 -0.01475 -0.00533 -3.13060 D29 2.87490 -0.00319 -0.00403 -0.01064 -0.01443 2.86047 D30 -0.28630 -0.00339 0.01275 -0.06793 -0.05522 -0.34152 D31 -1.94287 0.00449 -0.01243 0.05355 0.04206 -1.90081 D32 1.17911 0.00429 0.00435 -0.00374 0.00128 1.18039 D33 -1.02792 0.00290 -0.00188 0.03164 0.03005 -0.99787 D34 -3.12153 0.00115 -0.00167 0.00795 0.00686 -3.11466 D35 1.12685 0.00051 0.00362 -0.01304 -0.00914 1.11771 D36 0.95490 -0.00001 0.00169 0.01568 0.01706 0.97196 D37 -1.13870 -0.00176 0.00190 -0.00801 -0.00613 -1.14483 D38 3.10967 -0.00240 0.00719 -0.02900 -0.02213 3.08754 D39 2.99868 0.00329 -0.00085 0.03103 0.03069 3.02936 D40 0.90507 0.00154 -0.00063 0.00735 0.00750 0.91257 D41 -1.12974 0.00090 0.00465 -0.01364 -0.00850 -1.13824 D42 -0.06759 -0.00083 0.01258 -0.06851 -0.05537 -0.12296 D43 3.09160 -0.00069 -0.00286 -0.01725 -0.01905 3.07255 D44 1.19798 -0.00368 0.00351 -0.04465 -0.04213 1.15585 D45 -1.84702 0.00080 -0.00647 0.03853 0.03133 -1.81569 D46 3.10187 -0.00216 0.00509 -0.04212 -0.03689 3.06498 D47 0.05688 0.00233 -0.00489 0.04106 0.03656 0.09344 D48 -0.45802 -0.00577 0.01228 -0.08774 -0.07494 -0.53296 D49 2.78017 -0.00128 0.00231 -0.00456 -0.00148 2.77868 D50 0.92052 -0.00421 -0.00322 0.02394 0.02072 0.94125 D51 2.91383 -0.00262 -0.00187 0.02828 0.02641 2.94025 D52 -1.19473 -0.00489 -0.00428 0.00046 -0.00382 -1.19855 D53 2.54351 0.00673 -0.01058 0.10720 0.09650 2.64001 D54 -1.74636 0.00833 -0.00923 0.11154 0.10219 -1.64418 D55 0.42825 0.00605 -0.01164 0.08372 0.07196 0.50021 D56 -1.00006 0.00233 -0.00309 0.05909 0.05614 -0.94391 D57 0.99326 0.00393 -0.00174 0.06342 0.06183 1.05509 D58 -3.11531 0.00165 -0.00414 0.03560 0.03160 -3.08371 D59 -1.18963 0.00324 -0.00291 0.03964 0.03772 -1.15191 D60 1.85346 -0.00119 0.00699 -0.04167 -0.03397 1.81949 D61 -3.10482 0.00229 -0.00534 0.04199 0.03649 -3.06833 D62 -0.06173 -0.00214 0.00456 -0.03932 -0.03520 -0.09693 D63 0.46952 0.00555 -0.01193 0.08277 0.07041 0.53993 D64 -2.77057 0.00113 -0.00203 0.00147 -0.00128 -2.77186 D65 1.18187 0.00524 0.00366 0.00429 0.00800 1.18986 D66 -2.92305 0.00277 0.00131 -0.02593 -0.02458 -2.94763 D67 -0.93001 0.00444 0.00274 -0.02123 -0.01848 -0.94850 D68 -0.44420 -0.00564 0.01128 -0.07894 -0.06754 -0.51175 D69 1.73407 -0.00812 0.00894 -0.10916 -0.10012 1.63394 D70 -2.55608 -0.00645 0.01036 -0.10446 -0.09402 -2.65010 D71 3.11351 -0.00161 0.00423 -0.03516 -0.03108 3.08243 D72 -0.99141 -0.00409 0.00188 -0.06538 -0.06366 -1.05506 D73 1.00163 -0.00242 0.00330 -0.06068 -0.05756 0.94407 D74 -0.00459 0.00011 -0.00009 0.00217 0.00213 -0.00246 D75 3.03822 -0.00424 0.01011 -0.08299 -0.07236 2.96586 D76 -3.04536 0.00437 -0.01024 0.08540 0.07467 -2.97069 D77 -0.00254 0.00001 -0.00004 0.00025 0.00018 -0.00236 D78 0.00827 -0.00003 0.00010 -0.00162 -0.00153 0.00674 D79 -2.11434 -0.00009 -0.00032 0.01994 0.01965 -2.09469 D80 2.11376 0.00178 0.00538 0.01788 0.02334 2.13710 D81 -2.10203 -0.00172 -0.00558 -0.01730 -0.02296 -2.12498 D82 2.05856 -0.00178 -0.00600 0.00427 -0.00178 2.05677 D83 0.00347 0.00009 -0.00030 0.00221 0.00191 0.00538 D84 2.12586 0.00025 0.00012 -0.01887 -0.01881 2.10706 D85 0.00326 0.00019 -0.00031 0.00269 0.00237 0.00563 D86 -2.05183 0.00206 0.00540 0.00064 0.00607 -2.04576 Item Value Threshold Converged? Maximum Force 0.057059 0.000450 NO RMS Force 0.008572 0.000300 NO Maximum Displacement 0.176640 0.001800 NO RMS Displacement 0.044731 0.001200 NO Predicted change in Energy=-1.748871D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.765995 1.118385 -2.112696 2 6 0 0.366977 0.664670 -1.892692 3 6 0 0.366855 -0.708672 -1.887807 4 6 0 1.765378 -1.165125 -2.099793 5 8 0 2.557949 -0.023620 -2.128834 6 1 0 -0.429078 1.341221 -2.109448 7 1 0 -0.429434 -1.388541 -2.090621 8 8 0 2.227388 2.216331 -2.203936 9 8 0 2.227184 -2.263643 -2.176459 10 6 0 0.033228 -1.379745 0.172518 11 6 0 0.040026 1.363942 0.154005 12 6 0 1.117253 0.691577 0.673262 13 6 0 1.114417 -0.706473 0.681333 14 1 0 0.071020 -2.453563 0.117780 15 1 0 0.082727 2.437154 0.090600 16 1 0 2.004670 1.240828 0.917652 17 1 0 1.999913 -1.256824 0.929902 18 6 0 -1.353303 -0.779431 0.241445 19 1 0 -1.939588 -1.148561 -0.591343 20 1 0 -1.819497 -1.169269 1.139678 21 6 0 -1.349422 0.771146 0.236281 22 1 0 -1.808360 1.170082 1.134054 23 1 0 -1.938539 1.136960 -0.596057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487115 0.000000 3 C 2.312207 1.373350 0.000000 4 C 2.283546 2.312265 1.486323 0.000000 5 O 1.389830 2.308650 2.308307 1.389980 0.000000 6 H 2.206357 1.066962 2.210134 3.331291 3.284128 7 H 3.332428 2.211136 1.066505 2.206173 3.284650 8 O 1.194443 2.442469 3.480972 3.414461 2.265456 9 O 3.413923 3.480792 2.441737 1.194104 2.264813 10 C 3.803332 2.925083 2.192392 2.865276 3.675529 11 C 2.859580 2.187430 2.927720 3.801661 3.671051 12 C 2.892160 2.673529 3.013779 3.399595 3.230921 13 C 3.400185 3.010698 2.675693 2.892884 3.232199 14 H 4.539469 3.721957 2.674797 3.073850 4.139651 15 H 3.070351 2.675059 3.727068 4.539334 4.136184 16 H 3.042197 3.303336 3.788612 3.866632 3.344551 17 H 3.867006 3.784925 3.302549 3.040142 3.344856 18 C 4.344387 3.098278 2.738186 3.918715 4.635446 19 H 4.602706 3.209604 2.682164 4.000309 4.884384 20 H 5.354162 4.164044 3.762705 4.831720 5.581909 21 C 3.917153 2.736766 3.105996 4.348375 4.636051 22 H 4.829086 3.761479 4.170482 5.355611 5.579966 23 H 4.003012 2.686954 3.223323 4.613005 4.890271 6 7 8 9 10 6 H 0.000000 7 H 2.729827 0.000000 8 O 2.798493 4.479582 0.000000 9 O 4.478310 2.798355 4.480059 0.000000 10 C 3.581165 2.309963 4.836697 3.333529 0.000000 11 C 2.311665 3.582584 3.327312 4.834677 2.743758 12 C 3.249100 3.789220 3.440282 4.252785 2.390864 13 C 3.789971 3.245370 4.255146 3.439478 1.371553 14 H 4.428434 2.502351 5.643421 3.154147 1.075877 15 H 2.510622 4.433507 3.148528 5.642317 3.818099 16 H 3.885426 4.678478 3.278035 4.680209 3.362917 17 H 4.678405 3.878483 4.683534 3.273349 2.111064 18 C 3.298189 2.581295 5.270278 4.568263 1.512479 19 H 3.284098 2.141493 5.593447 4.595432 2.128128 20 H 4.335048 3.523519 6.246545 5.345095 2.100544 21 C 2.583498 3.305314 4.564734 5.274786 2.557756 22 H 3.528741 4.341259 5.340794 6.247846 3.289014 23 H 2.147218 3.299890 4.594046 5.604910 3.288217 11 12 13 14 15 11 C 0.000000 12 C 1.371904 0.000000 13 C 2.391445 1.398076 0.000000 14 H 3.817803 3.360814 2.111539 0.000000 15 H 1.075931 2.111108 3.360913 4.890807 0.000000 16 H 2.111430 1.071873 2.154154 4.245860 2.410202 17 H 3.363270 2.154349 1.071810 2.410882 4.245645 18 C 2.557941 2.907573 2.507681 2.201524 3.525813 19 H 3.284371 3.785448 3.337977 2.499686 4.172788 20 H 3.293408 3.507819 3.005347 2.503545 4.210144 21 C 1.512860 2.506347 2.907221 3.525684 2.201786 22 H 2.101097 3.000085 3.502719 4.206624 2.504093 23 H 2.128106 3.338772 3.788206 4.176092 2.499504 16 17 18 19 20 16 H 0.000000 17 H 2.497687 0.000000 18 C 3.976768 3.456289 0.000000 19 H 4.852156 4.224402 1.083293 0.000000 20 H 4.525717 3.826168 1.084497 1.735305 0.000000 21 C 3.454679 3.976408 1.550590 2.172218 2.191416 22 H 3.819821 4.520453 2.191901 2.893151 2.339385 23 H 4.225044 4.854910 2.171742 2.285526 2.888882 21 22 23 21 C 0.000000 22 H 1.084330 0.000000 23 H 1.083358 1.735318 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 1.496595 1.143034 -0.234322 2 6 0 0.305746 0.685719 -0.998686 3 6 0 0.310120 -0.687623 -1.000661 4 6 0 1.500390 -1.140509 -0.234301 5 8 0 2.106709 0.002369 0.273883 6 1 0 -0.150472 1.362505 -1.685878 7 1 0 -0.147905 -1.367320 -1.683053 8 8 0 1.896398 2.242271 0.007608 9 8 0 1.903162 -2.237782 0.009935 10 6 0 -1.301468 -1.373084 0.318244 11 6 0 -1.299497 1.370673 0.319981 12 6 0 -0.833252 0.696459 1.420059 13 6 0 -0.832884 -0.701616 1.418570 14 1 0 -1.230868 -2.446450 0.297964 15 1 0 -1.231519 2.444351 0.305144 16 1 0 -0.333814 1.245398 2.193453 17 1 0 -0.331486 -1.252285 2.189375 18 6 0 -2.388748 -0.775358 -0.546707 19 1 0 -2.273735 -1.139754 -1.560368 20 1 0 -3.330973 -1.171954 -0.184689 21 6 0 -2.391117 0.775222 -0.541733 22 1 0 -3.332029 1.167396 -0.172061 23 1 0 -2.282644 1.145746 -1.553963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2522336 0.8761220 0.6556341 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.5320756215 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.12D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.000305 0.010731 0.000640 Ang= -1.23 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603616467 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0019 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 0.000922898 0.007034957 0.008590940 2 6 -0.002200175 0.007011082 -0.006545759 3 6 -0.002078190 -0.006594407 -0.005130115 4 6 0.000845261 -0.006459430 0.008818178 5 8 -0.001345010 0.000161942 -0.002154812 6 1 0.000294994 -0.005077336 -0.006239033 7 1 0.000121504 0.004973317 -0.006734287 8 8 -0.002847642 -0.004667540 -0.002721350 9 8 -0.002647229 0.003907977 -0.002900197 10 6 0.007272294 0.005660513 0.003750882 11 6 0.007011427 -0.006097300 0.004558825 12 6 0.000112674 -0.004107969 0.009231715 13 6 -0.000218094 0.004264993 0.009299500 14 1 0.001605642 0.001366946 -0.005131422 15 1 0.001575786 -0.001467790 -0.005467276 16 1 0.001970240 -0.002332145 -0.001077474 17 1 0.001949178 0.002296281 -0.000938727 18 6 -0.003483269 -0.003298926 -0.003409786 19 1 -0.002260052 -0.000311876 0.002208143 20 1 -0.000431175 0.003355826 0.001838806 21 6 -0.003496604 0.003378810 -0.004049492 22 1 -0.000399688 -0.003343196 0.001973399 23 1 -0.002274771 0.000345269 0.002229343 ------------------------------------------------------------------- Cartesian Forces: Max 0.009299500 RMS 0.004253645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008522404 RMS 0.002226659 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.67D-02 DEPred=-1.75D-02 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 2.4000D+00 1.3467D+00 Trust test= 9.53D-01 RLast= 4.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00522 0.00993 0.01020 0.01229 0.01413 Eigenvalues --- 0.01938 0.02095 0.02647 0.02790 0.03380 Eigenvalues --- 0.03742 0.03905 0.03939 0.04187 0.04228 Eigenvalues --- 0.04700 0.04910 0.05160 0.05245 0.07040 Eigenvalues --- 0.07139 0.07436 0.08052 0.08176 0.08469 Eigenvalues --- 0.08628 0.09976 0.11250 0.12941 0.13195 Eigenvalues --- 0.15000 0.15756 0.15814 0.17403 0.18806 Eigenvalues --- 0.20054 0.20427 0.23057 0.24940 0.24944 Eigenvalues --- 0.26057 0.28336 0.30776 0.31924 0.34053 Eigenvalues --- 0.35069 0.35324 0.35325 0.35325 0.36141 Eigenvalues --- 0.36678 0.36687 0.36876 0.36879 0.37875 Eigenvalues --- 0.43539 0.45797 0.46607 0.53841 0.54215 Eigenvalues --- 0.61122 1.12170 1.16178 RFO step: Lambda=-9.95100014D-03 EMin= 5.22032920D-03 Quartic linear search produced a step of 0.21731. Iteration 1 RMS(Cart)= 0.04015123 RMS(Int)= 0.00161990 Iteration 2 RMS(Cart)= 0.00150038 RMS(Int)= 0.00080590 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00080590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81024 -0.00307 0.01696 -0.02506 -0.00793 2.80231 R2 2.62640 0.00133 0.00854 -0.00097 0.00706 2.63346 R3 2.25717 -0.00518 0.01145 -0.01025 0.00120 2.25837 R4 2.59526 -0.00011 0.00651 -0.01805 -0.01140 2.58386 R5 2.01627 -0.00217 -0.00001 0.00044 0.00043 2.01669 R6 4.13364 0.00564 0.01760 0.01299 0.03047 4.16412 R7 2.80874 -0.00291 0.01704 -0.02390 -0.00665 2.80209 R8 2.01540 -0.00198 -0.00009 0.00076 0.00067 2.01607 R9 4.14302 0.00572 0.01812 0.01364 0.03159 4.17461 R10 2.62668 0.00147 0.00809 -0.00056 0.00704 2.63372 R11 2.25653 -0.00443 0.01041 -0.00876 0.00166 2.25818 R12 2.59186 0.00354 0.00145 0.00109 0.00285 2.59471 R13 2.03311 -0.00105 -0.00069 -0.00265 -0.00334 2.02977 R14 2.85817 0.00452 -0.00053 -0.00115 -0.00182 2.85635 R15 2.59252 0.00367 0.00276 -0.00002 0.00310 2.59562 R16 2.03321 -0.00108 -0.00075 -0.00273 -0.00348 2.02973 R17 2.85889 0.00442 -0.00064 -0.00171 -0.00239 2.85650 R18 2.64198 -0.00852 0.00601 -0.01723 -0.01053 2.63146 R19 2.02555 0.00019 0.00017 0.00093 0.00110 2.02665 R20 2.02543 0.00021 -0.00017 0.00105 0.00087 2.02630 R21 2.04713 -0.00037 0.00007 0.00079 0.00086 2.04799 R22 2.04940 0.00050 0.00034 0.00093 0.00127 2.05067 R23 2.93019 -0.00276 -0.00300 0.00206 -0.00117 2.92902 R24 2.04909 0.00057 0.00037 0.00114 0.00150 2.05059 R25 2.04725 -0.00036 0.00013 0.00069 0.00082 2.04807 A1 1.86198 -0.00165 0.00579 -0.00961 -0.00531 1.85667 A2 2.28518 0.00040 -0.00185 0.00822 0.00320 2.28837 A3 2.13448 0.00135 -0.00423 0.00873 0.00131 2.13579 A4 1.88148 0.00118 -0.00284 0.00933 0.00651 1.88799 A5 2.06961 0.00047 0.00177 0.01645 0.01888 2.08849 A6 1.75331 -0.00366 0.00053 -0.06239 -0.06223 1.69108 A7 2.25847 -0.00197 -0.00261 -0.03325 -0.03707 2.22140 A8 1.89266 -0.00148 -0.00135 -0.00426 -0.00607 1.88659 A9 1.44634 0.00513 0.01014 0.07387 0.08530 1.53163 A10 1.88232 0.00113 -0.00258 0.00869 0.00624 1.88856 A11 2.26122 -0.00200 -0.00294 -0.03412 -0.03855 2.22267 A12 1.88541 -0.00122 -0.00077 -0.00172 -0.00289 1.88251 A13 2.07104 0.00049 0.00168 0.01656 0.01882 2.08986 A14 1.75505 -0.00371 0.00067 -0.06264 -0.06233 1.69273 A15 1.44039 0.00508 0.01019 0.07531 0.08694 1.52733 A16 1.86220 -0.00174 0.00572 -0.00997 -0.00580 1.85640 A17 2.28573 0.00035 -0.00182 0.00838 0.00323 2.28896 A18 2.13369 0.00150 -0.00420 0.00914 0.00161 2.13530 A19 1.92799 0.00128 -0.00741 0.01096 0.00436 1.93235 A20 1.64929 0.00313 0.01569 0.03410 0.05024 1.69953 A21 1.82590 -0.00278 -0.00723 -0.04616 -0.05361 1.77229 A22 1.63167 0.00032 -0.00148 0.00801 0.00762 1.63930 A23 2.07274 -0.00067 0.00105 -0.00215 -0.00011 2.07263 A24 2.10704 0.00088 -0.00993 -0.01137 -0.02226 2.08478 A25 2.01603 -0.00051 0.00522 0.01427 0.01923 2.03526 A26 1.65099 0.00317 0.01565 0.03435 0.05048 1.70147 A27 1.83154 -0.00302 -0.00800 -0.04989 -0.05810 1.77344 A28 1.63374 0.00040 -0.00141 0.00788 0.00753 1.64126 A29 2.07145 -0.00066 0.00116 -0.00192 0.00031 2.07176 A30 2.10427 0.00093 -0.00991 -0.01017 -0.02100 2.08328 A31 2.01585 -0.00051 0.00529 0.01454 0.01949 2.03534 A32 2.08367 -0.00051 0.00013 -0.00369 -0.00458 2.07909 A33 2.07744 0.00284 -0.00010 0.01147 0.01017 2.08761 A34 2.10921 -0.00262 -0.00188 -0.01716 -0.01994 2.08927 A35 2.08327 -0.00046 0.00052 -0.00363 -0.00420 2.07907 A36 2.07744 0.00282 -0.00057 0.01176 0.01000 2.08744 A37 2.10963 -0.00265 -0.00184 -0.01753 -0.02026 2.08936 A38 1.90272 0.00202 0.00102 0.02787 0.02873 1.93144 A39 1.86413 0.00151 -0.00093 0.00241 0.00110 1.86523 A40 1.97627 -0.00149 0.00255 -0.00652 -0.00465 1.97162 A41 1.85624 -0.00033 0.00104 -0.00024 0.00077 1.85701 A42 1.91722 -0.00028 0.00229 0.01102 0.01322 1.93044 A43 1.94260 -0.00127 -0.00598 -0.03346 -0.03947 1.90313 A44 1.97612 -0.00153 0.00239 -0.00648 -0.00473 1.97139 A45 1.86459 0.00149 -0.00147 0.00084 -0.00112 1.86346 A46 1.90216 0.00206 0.00166 0.02926 0.03074 1.93290 A47 1.94345 -0.00130 -0.00599 -0.03410 -0.04016 1.90329 A48 1.91650 -0.00023 0.00236 0.01144 0.01362 1.93013 A49 1.85639 -0.00032 0.00108 0.00019 0.00130 1.85769 D1 -0.07685 0.00090 -0.00686 0.04060 0.03354 -0.04330 D2 -2.85329 0.00210 0.00306 0.06635 0.06971 -2.78358 D3 1.90232 -0.00191 -0.00910 0.01226 0.00304 1.90536 D4 3.12482 -0.00114 0.00155 -0.10200 -0.10059 3.02422 D5 0.34837 0.00006 0.01146 -0.07626 -0.06443 0.28394 D6 -1.17921 -0.00394 -0.00069 -0.13034 -0.13110 -1.31030 D7 0.12491 -0.00137 0.01173 -0.06638 -0.05441 0.07051 D8 -3.07036 0.00042 0.00424 0.06112 0.06533 -3.00503 D9 0.00329 -0.00005 -0.00054 -0.00099 -0.00153 0.00176 D10 -2.73447 0.00072 0.01078 0.01770 0.02714 -2.70733 D11 1.88634 -0.00433 -0.00128 -0.06937 -0.07090 1.81545 D12 2.72702 -0.00062 -0.01082 -0.01478 -0.02438 2.70264 D13 -0.01074 0.00016 0.00051 0.00391 0.00429 -0.00645 D14 -1.67311 -0.00489 -0.01156 -0.08316 -0.09375 -1.76686 D15 -1.88061 0.00426 0.00077 0.06807 0.06908 -1.81153 D16 1.66481 0.00503 0.01210 0.08676 0.09775 1.76257 D17 0.00244 -0.00002 0.00004 -0.00031 -0.00029 0.00216 D18 -0.97791 0.00037 -0.00339 0.00890 0.00450 -0.97341 D19 1.13954 0.00004 0.00171 0.00647 0.00648 1.14602 D20 -3.09117 -0.00101 0.00507 0.01395 0.01751 -3.07366 D21 0.99269 -0.00044 -0.00677 -0.00966 -0.01629 0.97640 D22 3.11015 -0.00077 -0.00167 -0.01210 -0.01432 3.09583 D23 -1.12057 -0.00182 0.00169 -0.00462 -0.00328 -1.12385 D24 -3.03479 -0.00101 -0.00646 -0.02112 -0.02624 -3.06103 D25 -0.91733 -0.00134 -0.00136 -0.02355 -0.02427 -0.94160 D26 1.13514 -0.00238 0.00199 -0.01607 -0.01324 1.12190 D27 0.07138 -0.00081 0.00770 -0.03891 -0.03099 0.04040 D28 -3.13060 0.00130 -0.00116 0.10726 0.10630 -3.02431 D29 2.86047 -0.00218 -0.00314 -0.06870 -0.07232 2.78814 D30 -0.34152 -0.00008 -0.01200 0.07747 0.06496 -0.27656 D31 -1.90081 0.00176 0.00914 -0.01309 -0.00384 -1.90465 D32 1.18039 0.00386 0.00028 0.13308 0.13344 1.31383 D33 -0.99787 0.00046 0.00653 0.01087 0.01739 -0.98048 D34 -3.11466 0.00077 0.00149 0.01268 0.01477 -3.09989 D35 1.11771 0.00177 -0.00199 0.00447 0.00292 1.12062 D36 0.97196 -0.00031 0.00371 -0.00715 -0.00242 0.96954 D37 -1.14483 0.00000 -0.00133 -0.00534 -0.00503 -1.14987 D38 3.08754 0.00099 -0.00481 -0.01355 -0.01689 3.07065 D39 3.02936 0.00110 0.00667 0.02348 0.02872 3.05808 D40 0.91257 0.00140 0.00163 0.02529 0.02610 0.93867 D41 -1.13824 0.00240 -0.00185 0.01708 0.01424 -1.12400 D42 -0.12296 0.00134 -0.01203 0.06578 0.05351 -0.06945 D43 3.07255 -0.00050 -0.00414 -0.06477 -0.06893 3.00362 D44 1.15585 -0.00037 -0.00915 -0.01909 -0.02854 1.12731 D45 -1.81569 0.00177 0.00681 0.04426 0.05101 -1.76468 D46 3.06498 -0.00191 -0.00802 -0.05308 -0.06090 3.00408 D47 0.09344 0.00023 0.00795 0.01027 0.01865 0.11209 D48 -0.53296 -0.00278 -0.01629 -0.04751 -0.06347 -0.59643 D49 2.77868 -0.00064 -0.00032 0.01583 0.01608 2.79477 D50 0.94125 -0.00150 0.00450 0.03111 0.03559 0.97683 D51 2.94025 -0.00011 0.00574 0.04571 0.05151 2.99176 D52 -1.19855 -0.00159 -0.00083 0.00107 0.00010 -1.19845 D53 2.64001 0.00248 0.02097 0.07435 0.09524 2.73524 D54 -1.64418 0.00387 0.02221 0.08896 0.11116 -1.53302 D55 0.50021 0.00239 0.01564 0.04431 0.05975 0.55996 D56 -0.94391 0.00159 0.01220 0.07594 0.08822 -0.85569 D57 1.05509 0.00297 0.01344 0.09054 0.10414 1.15923 D58 -3.08371 0.00149 0.00687 0.04589 0.05274 -3.03097 D59 -1.15191 0.00018 0.00820 0.01584 0.02430 -1.12761 D60 1.81949 -0.00195 -0.00738 -0.04735 -0.05469 1.76480 D61 -3.06833 0.00197 0.00793 0.05401 0.06168 -3.00665 D62 -0.09693 -0.00015 -0.00765 -0.00918 -0.01731 -0.11424 D63 0.53993 0.00271 0.01530 0.04429 0.05931 0.59924 D64 -2.77186 0.00058 -0.00028 -0.01890 -0.01968 -2.79154 D65 1.18986 0.00178 0.00174 0.00308 0.00498 1.19485 D66 -2.94763 0.00021 -0.00534 -0.04348 -0.04883 -2.99646 D67 -0.94850 0.00162 -0.00402 -0.02849 -0.03248 -0.98098 D68 -0.51175 -0.00231 -0.01468 -0.04043 -0.05495 -0.56669 D69 1.63394 -0.00387 -0.02176 -0.08699 -0.10876 1.52518 D70 -2.65010 -0.00247 -0.02043 -0.07200 -0.09241 -2.74252 D71 3.08243 -0.00154 -0.00675 -0.04592 -0.05268 3.02975 D72 -1.05506 -0.00311 -0.01383 -0.09249 -0.10650 -1.16156 D73 0.94407 -0.00170 -0.01251 -0.07750 -0.09015 0.85392 D74 -0.00246 0.00005 0.00046 0.00150 0.00198 -0.00048 D75 2.96586 -0.00158 -0.01572 -0.06010 -0.07464 2.89122 D76 -2.97069 0.00167 0.01623 0.06298 0.07804 -2.89265 D77 -0.00236 0.00004 0.00004 0.00139 0.00142 -0.00094 D78 0.00674 -0.00005 -0.00033 -0.00214 -0.00249 0.00425 D79 -2.09469 0.00004 0.00427 0.02612 0.03010 -2.06459 D80 2.13710 0.00138 0.00507 0.03949 0.04448 2.18159 D81 -2.12498 -0.00141 -0.00499 -0.04168 -0.04659 -2.17158 D82 2.05677 -0.00132 -0.00039 -0.01342 -0.01401 2.04277 D83 0.00538 0.00001 0.00042 -0.00005 0.00038 0.00576 D84 2.10706 -0.00006 -0.00409 -0.02788 -0.03172 2.07534 D85 0.00563 0.00004 0.00052 0.00038 0.00087 0.00650 D86 -2.04576 0.00137 0.00132 0.01375 0.01525 -2.03051 Item Value Threshold Converged? Maximum Force 0.008522 0.000450 NO RMS Force 0.002227 0.000300 NO Maximum Displacement 0.212798 0.001800 NO RMS Displacement 0.040460 0.001200 NO Predicted change in Energy=-6.384454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.763795 1.123939 -2.058588 2 6 0 0.360653 0.662421 -1.927305 3 6 0 0.360228 -0.704883 -1.921323 4 6 0 1.762936 -1.169162 -2.046047 5 8 0 2.555415 -0.022911 -2.068411 6 1 0 -0.437183 1.307752 -2.220387 7 1 0 -0.438847 -1.353110 -2.203229 8 8 0 2.220231 2.217816 -2.211279 9 8 0 2.218942 -2.264527 -2.188214 10 6 0 0.040030 -1.373204 0.159779 11 6 0 0.046571 1.355935 0.140555 12 6 0 1.100786 0.688777 0.715143 13 6 0 1.097406 -0.703694 0.724592 14 1 0 0.100997 -2.440416 0.054630 15 1 0 0.112632 2.421586 0.023547 16 1 0 2.005624 1.219568 0.938054 17 1 0 1.999674 -1.235798 0.953816 18 6 0 -1.347316 -0.779589 0.246779 19 1 0 -1.977926 -1.163325 -0.546686 20 1 0 -1.781075 -1.128018 1.178468 21 6 0 -1.343497 0.770361 0.239220 22 1 0 -1.769418 1.130143 1.170158 23 1 0 -1.976898 1.149168 -0.554451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482917 0.000000 3 C 2.309422 1.367317 0.000000 4 C 2.293135 2.309804 1.482802 0.000000 5 O 1.393565 2.303600 2.303382 1.393705 0.000000 6 H 2.214559 1.067188 2.185407 3.317533 3.278628 7 H 3.317880 2.185796 1.066860 2.215038 3.279209 8 O 1.195080 2.440886 3.476472 3.421701 2.270158 9 O 3.421354 3.476829 2.441012 1.194980 2.269891 10 C 3.758755 2.933000 2.209110 2.806370 3.621503 11 C 2.799805 2.203555 2.932012 3.755430 3.615943 12 C 2.884879 2.744271 3.072729 3.393309 3.220344 13 C 3.395645 3.072724 2.746688 2.887219 3.223371 14 H 4.464886 3.690946 2.642662 2.964957 4.046702 15 H 2.957281 2.638560 3.690343 4.460964 4.039684 16 H 3.007904 3.350616 3.819277 3.830116 3.299221 17 H 3.833872 3.819750 3.352026 3.009928 3.303604 18 C 4.314760 3.118204 2.760789 3.883618 4.600432 19 H 4.638739 3.272371 2.750774 4.030158 4.916032 20 H 5.302447 4.175943 3.791164 4.791577 5.528890 21 C 3.880747 2.758552 3.122013 4.316726 4.599560 22 H 4.786276 3.788172 4.178512 5.301727 5.524676 23 H 4.031854 2.754232 3.281463 4.646060 4.920133 6 7 8 9 10 6 H 0.000000 7 H 2.660919 0.000000 8 O 2.808941 4.452222 0.000000 9 O 4.451653 2.809760 4.482402 0.000000 10 C 3.616691 2.411127 4.823963 3.324934 0.000000 11 C 2.410475 3.614953 3.316438 4.821837 2.729215 12 C 3.371322 3.880292 3.486411 4.289727 2.384407 13 C 3.882497 3.369563 4.291304 3.489768 1.373063 14 H 4.417477 2.563512 5.596840 3.089818 1.074111 15 H 2.564793 4.417125 3.078627 5.593575 3.797929 16 H 3.993850 4.739386 3.310718 4.685934 3.345406 17 H 4.741676 3.990875 4.689768 3.313415 2.118864 18 C 3.357417 2.675216 5.268195 4.566446 1.511515 19 H 3.358778 2.269123 5.641587 4.639069 2.148322 20 H 4.392180 3.645287 6.220566 5.350359 2.101016 21 C 2.675792 3.360517 4.560727 5.271997 2.552514 22 H 3.647218 4.395078 5.341765 6.221693 3.249879 23 H 2.274031 3.368303 4.637131 5.650448 3.307640 11 12 13 14 15 11 C 0.000000 12 C 1.373543 0.000000 13 C 2.384832 1.392506 0.000000 14 H 3.797713 3.350776 2.111370 0.000000 15 H 1.074089 2.111251 3.350913 4.862115 0.000000 16 H 2.119550 1.072456 2.137607 4.219422 2.421691 17 H 3.345607 2.137511 1.072272 2.421697 4.219335 18 C 2.552385 2.892865 2.492134 2.211985 3.525451 19 H 3.304173 3.808012 3.359326 2.512860 4.188936 20 H 3.253856 3.438101 2.944776 2.554916 4.185649 21 C 1.511595 2.491521 2.892477 3.525581 2.212097 22 H 2.099734 2.939373 3.432224 4.182313 2.554341 23 H 2.149468 3.360947 3.810563 4.192105 2.513815 16 17 18 19 20 16 H 0.000000 17 H 2.455424 0.000000 18 C 3.964429 3.451141 0.000000 19 H 4.873531 4.251831 1.083747 0.000000 20 H 4.461844 3.788951 1.085169 1.736707 0.000000 21 C 3.450618 3.963851 1.549973 2.181579 2.162753 22 H 3.783228 4.455394 2.162840 2.872459 2.258206 23 H 4.253588 4.876070 2.181387 2.312506 2.868263 21 22 23 21 C 0.000000 22 H 1.085126 0.000000 23 H 1.083793 1.737150 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 1.468292 1.147213 -0.195080 2 6 0 0.335885 0.683172 -1.032555 3 6 0 0.338445 -0.684142 -1.033541 4 6 0 1.470808 -1.145921 -0.194960 5 8 0 2.071477 0.001418 0.320037 6 1 0 -0.067861 1.329316 -1.779802 7 1 0 -0.067175 -1.331602 -1.778162 8 8 0 1.905113 2.242570 -0.001182 9 8 0 1.911285 -2.239829 -0.001769 10 6 0 -1.282047 -1.365663 0.304255 11 6 0 -1.278061 1.363550 0.304576 12 6 0 -0.870157 0.694160 1.432473 13 6 0 -0.871983 -0.698345 1.432013 14 1 0 -1.161215 -2.432131 0.262305 15 1 0 -1.156234 2.429981 0.265227 16 1 0 -0.345745 1.224679 2.202994 17 1 0 -0.348359 -1.230743 2.201518 18 6 0 -2.378488 -0.774300 -0.551773 19 1 0 -2.319276 -1.153915 -1.565131 20 1 0 -3.320492 -1.128993 -0.146294 21 6 0 -2.378381 0.775671 -0.549014 22 1 0 -3.317588 1.129188 -0.136203 23 1 0 -2.324941 1.158581 -1.561502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2448064 0.8774077 0.6598043 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.4254979546 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000019 0.003745 0.000227 Ang= -0.43 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.608564523 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0019 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 0.001173889 0.004739666 -0.013444271 2 6 -0.001538712 0.009873142 0.003950179 3 6 -0.001543246 -0.009778451 0.004828250 4 6 0.000924154 -0.004658102 -0.013642897 5 8 -0.000437320 0.000144910 0.009694843 6 1 0.001173160 -0.001736358 -0.001376900 7 1 0.001109381 0.001645413 -0.001680056 8 8 -0.002178139 -0.005589966 0.005752214 9 8 -0.002149649 0.005416652 0.005823751 10 6 0.003325912 0.002747849 0.001309165 11 6 0.003442179 -0.002929940 0.001591447 12 6 0.002927191 -0.000305954 0.000393228 13 6 0.002961677 0.000498399 0.000330728 14 1 0.000102605 0.000320942 -0.003215395 15 1 0.000086387 -0.000342331 -0.003338906 16 1 0.000123924 -0.000421484 0.001020211 17 1 0.000243156 0.000379442 0.001106588 18 6 -0.005748156 -0.004414213 -0.000924848 19 1 0.000761029 -0.000252083 0.001002767 20 1 0.000091175 0.000205789 0.000314078 21 6 -0.005660529 0.004397307 -0.000795758 22 1 -0.000075585 -0.000255055 0.000299649 23 1 0.000885517 0.000314426 0.001001934 ------------------------------------------------------------------- Cartesian Forces: Max 0.013642897 RMS 0.003972922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006683427 RMS 0.001501878 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.95D-03 DEPred=-6.38D-03 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 2.4000D+00 1.6850D+00 Trust test= 7.75D-01 RLast= 5.62D-01 DXMaxT set to 1.69D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00528 0.00999 0.01216 0.01225 0.01253 Eigenvalues --- 0.02128 0.02599 0.02840 0.03227 0.03402 Eigenvalues --- 0.03734 0.03747 0.04018 0.04232 0.04372 Eigenvalues --- 0.04540 0.04722 0.04972 0.05351 0.07153 Eigenvalues --- 0.07237 0.07450 0.08036 0.08132 0.08514 Eigenvalues --- 0.08731 0.10166 0.11202 0.12557 0.12955 Eigenvalues --- 0.14596 0.15447 0.15482 0.16866 0.18348 Eigenvalues --- 0.19982 0.20427 0.23113 0.24909 0.24938 Eigenvalues --- 0.26021 0.28298 0.30804 0.32122 0.33999 Eigenvalues --- 0.35110 0.35323 0.35325 0.35325 0.36073 Eigenvalues --- 0.36674 0.36687 0.36876 0.36879 0.37875 Eigenvalues --- 0.43694 0.45845 0.45987 0.53839 0.54548 Eigenvalues --- 0.60661 1.12172 1.15447 RFO step: Lambda=-5.94310332D-03 EMin= 5.27898491D-03 Quartic linear search produced a step of -0.04972. Iteration 1 RMS(Cart)= 0.04854218 RMS(Int)= 0.00287715 Iteration 2 RMS(Cart)= 0.00249889 RMS(Int)= 0.00090131 Iteration 3 RMS(Cart)= 0.00001702 RMS(Int)= 0.00090123 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80231 -0.00132 0.00039 -0.00505 -0.00459 2.79772 R2 2.63346 0.00014 -0.00035 0.00362 0.00301 2.63646 R3 2.25837 -0.00668 -0.00006 -0.00529 -0.00535 2.25302 R4 2.58386 0.00499 0.00057 -0.00047 0.00033 2.58418 R5 2.01669 -0.00155 -0.00002 -0.00627 -0.00629 2.01041 R6 4.16412 -0.00074 -0.00152 0.00175 0.00023 4.16435 R7 2.80209 -0.00149 0.00033 -0.00486 -0.00442 2.79768 R8 2.01607 -0.00139 -0.00003 -0.00557 -0.00560 2.01047 R9 4.17461 -0.00084 -0.00157 0.00164 0.00002 4.17464 R10 2.63372 0.00025 -0.00035 0.00376 0.00317 2.63689 R11 2.25818 -0.00648 -0.00008 -0.00482 -0.00490 2.25329 R12 2.59471 0.00281 -0.00014 0.00720 0.00708 2.60179 R13 2.02977 0.00000 0.00017 -0.00268 -0.00251 2.02727 R14 2.85635 0.00421 0.00009 0.01882 0.01891 2.87526 R15 2.59562 0.00263 -0.00015 0.00688 0.00676 2.60238 R16 2.02973 0.00003 0.00017 -0.00272 -0.00254 2.02719 R17 2.85650 0.00424 0.00012 0.01833 0.01847 2.87497 R18 2.63146 -0.00136 0.00052 -0.01220 -0.01162 2.61983 R19 2.02665 0.00011 -0.00005 0.00099 0.00094 2.02759 R20 2.02630 0.00025 -0.00004 0.00121 0.00117 2.02747 R21 2.04799 -0.00109 -0.00004 -0.00290 -0.00294 2.04505 R22 2.05067 0.00017 -0.00006 0.00163 0.00157 2.05224 R23 2.92902 0.00373 0.00006 0.01071 0.01079 2.93981 R24 2.05059 0.00020 -0.00007 0.00191 0.00183 2.05242 R25 2.04807 -0.00114 -0.00004 -0.00303 -0.00308 2.04500 A1 1.85667 -0.00046 0.00026 -0.00372 -0.00804 1.84863 A2 2.28837 0.00047 -0.00016 0.00690 0.00247 2.29084 A3 2.13579 0.00031 -0.00007 0.00766 0.00335 2.13914 A4 1.88799 -0.00033 -0.00032 0.00043 -0.00031 1.88768 A5 2.08849 0.00054 -0.00094 0.02122 0.02099 2.10948 A6 1.69108 -0.00123 0.00309 -0.05457 -0.05171 1.63937 A7 2.22140 -0.00015 0.00184 -0.02498 -0.02339 2.19800 A8 1.88659 -0.00058 0.00030 -0.00696 -0.00675 1.87984 A9 1.53163 0.00155 -0.00424 0.06221 0.05836 1.58999 A10 1.88856 -0.00037 -0.00031 0.00077 0.00012 1.88869 A11 2.22267 -0.00013 0.00192 -0.02631 -0.02476 2.19791 A12 1.88251 -0.00048 0.00014 -0.00488 -0.00481 1.87770 A13 2.08986 0.00051 -0.00094 0.02023 0.01999 2.10985 A14 1.69273 -0.00125 0.00310 -0.05479 -0.05191 1.64082 A15 1.52733 0.00154 -0.00432 0.06468 0.06079 1.58812 A16 1.85640 -0.00040 0.00029 -0.00399 -0.00842 1.84797 A17 2.28896 0.00038 -0.00016 0.00691 0.00223 2.29119 A18 2.13530 0.00035 -0.00008 0.00861 0.00401 2.13931 A19 1.93235 0.00129 -0.00022 -0.00431 -0.00537 1.92698 A20 1.69953 0.00049 -0.00250 0.03251 0.03003 1.72956 A21 1.77229 -0.00143 0.00267 -0.05364 -0.05106 1.72123 A22 1.63930 0.00052 -0.00038 0.00422 0.00372 1.64302 A23 2.07263 -0.00025 0.00001 -0.00070 -0.00037 2.07226 A24 2.08478 0.00128 0.00111 0.00447 0.00528 2.09006 A25 2.03526 -0.00082 -0.00096 0.00358 0.00238 2.03764 A26 1.70147 0.00051 -0.00251 0.03262 0.03013 1.73159 A27 1.77344 -0.00147 0.00289 -0.05685 -0.05407 1.71937 A28 1.64126 0.00053 -0.00037 0.00440 0.00389 1.64515 A29 2.07176 -0.00026 -0.00002 -0.00024 0.00007 2.07183 A30 2.08328 0.00130 0.00104 0.00557 0.00631 2.08959 A31 2.03534 -0.00081 -0.00097 0.00346 0.00219 2.03753 A32 2.07909 -0.00020 0.00023 -0.00943 -0.00928 2.06981 A33 2.08761 0.00088 -0.00051 0.01906 0.01835 2.10596 A34 2.08927 -0.00067 0.00099 -0.01771 -0.01674 2.07253 A35 2.07907 -0.00024 0.00021 -0.00866 -0.00854 2.07053 A36 2.08744 0.00092 -0.00050 0.01885 0.01816 2.10560 A37 2.08936 -0.00067 0.00101 -0.01812 -0.01713 2.07223 A38 1.93144 0.00007 -0.00143 0.02222 0.02074 1.95218 A39 1.86523 0.00044 -0.00005 0.00628 0.00586 1.87109 A40 1.97162 -0.00128 0.00023 -0.01359 -0.01334 1.95828 A41 1.85701 -0.00020 -0.00004 -0.00027 -0.00036 1.85665 A42 1.93044 0.00071 -0.00066 0.01036 0.00974 1.94018 A43 1.90313 0.00033 0.00196 -0.02541 -0.02351 1.87962 A44 1.97139 -0.00127 0.00023 -0.01362 -0.01334 1.95805 A45 1.86346 0.00051 0.00006 0.00662 0.00630 1.86976 A46 1.93290 0.00000 -0.00153 0.02206 0.02047 1.95337 A47 1.90329 0.00029 0.00200 -0.02617 -0.02424 1.87905 A48 1.93013 0.00073 -0.00068 0.01085 0.01020 1.94033 A49 1.85769 -0.00022 -0.00006 -0.00023 -0.00033 1.85736 D1 -0.04330 -0.00199 -0.00167 -0.07942 -0.08104 -0.12434 D2 -2.78358 -0.00204 -0.00347 -0.06505 -0.06836 -2.85194 D3 1.90536 -0.00320 -0.00015 -0.10874 -0.10841 1.79695 D4 3.02422 0.00293 0.00500 0.09147 0.09626 3.12048 D5 0.28394 0.00288 0.00320 0.10583 0.10894 0.39288 D6 -1.31030 0.00172 0.00652 0.06215 0.06889 -1.24141 D7 0.07051 0.00343 0.00271 0.13432 0.13709 0.20760 D8 -3.00503 -0.00097 -0.00325 -0.01811 -0.02102 -3.02605 D9 0.00176 -0.00003 0.00008 -0.00149 -0.00141 0.00035 D10 -2.70733 -0.00018 -0.00135 0.00520 0.00351 -2.70382 D11 1.81545 -0.00179 0.00353 -0.06518 -0.06174 1.75371 D12 2.70264 0.00023 0.00121 -0.00279 -0.00129 2.70135 D13 -0.00645 0.00008 -0.00021 0.00390 0.00363 -0.00282 D14 -1.76686 -0.00153 0.00466 -0.06648 -0.06162 -1.82847 D15 -1.81153 0.00175 -0.00344 0.06304 0.05969 -1.75184 D16 1.76257 0.00160 -0.00486 0.06973 0.06461 1.82717 D17 0.00216 -0.00001 0.00001 -0.00065 -0.00064 0.00152 D18 -0.97341 0.00124 -0.00022 0.02086 0.02025 -0.95315 D19 1.14602 0.00071 -0.00032 0.01519 0.01416 1.16018 D20 -3.07366 -0.00027 -0.00087 0.00915 0.00779 -3.06587 D21 0.97640 0.00023 0.00081 -0.00231 -0.00140 0.97501 D22 3.09583 -0.00030 0.00071 -0.00798 -0.00750 3.08834 D23 -1.12385 -0.00127 0.00016 -0.01402 -0.01386 -1.13771 D24 -3.06103 0.00054 0.00130 -0.00649 -0.00465 -3.06569 D25 -0.94160 0.00002 0.00121 -0.01216 -0.01075 -0.95236 D26 1.12190 -0.00096 0.00066 -0.01821 -0.01712 1.10478 D27 0.04040 0.00204 0.00154 0.08185 0.08333 0.12372 D28 -3.02431 -0.00295 -0.00529 -0.09337 -0.09839 -3.12269 D29 2.78814 0.00201 0.00360 0.06268 0.06600 2.85415 D30 -0.27656 -0.00297 -0.00323 -0.11254 -0.11571 -0.39227 D31 -1.90465 0.00315 0.00019 0.10895 0.10864 -1.79602 D32 1.31383 -0.00183 -0.00664 -0.06628 -0.07308 1.24075 D33 -0.98048 -0.00017 -0.00086 0.00424 0.00331 -0.97717 D34 -3.09989 0.00033 -0.00073 0.00946 0.00898 -3.09091 D35 1.12062 0.00131 -0.00015 0.01465 0.01455 1.13517 D36 0.96954 -0.00119 0.00012 -0.01788 -0.01736 0.95218 D37 -1.14987 -0.00068 0.00025 -0.01266 -0.01170 -1.16157 D38 3.07065 0.00030 0.00084 -0.00747 -0.00613 3.06452 D39 3.05808 -0.00052 -0.00143 0.00894 0.00692 3.06501 D40 0.93867 -0.00001 -0.00130 0.01416 0.01259 0.95126 D41 -1.12400 0.00097 -0.00071 0.01936 0.01815 -1.10584 D42 -0.06945 -0.00345 -0.00266 -0.13517 -0.13786 -0.20731 D43 3.00362 0.00099 0.00343 0.02096 0.02411 3.02773 D44 1.12731 0.00038 0.00142 -0.01241 -0.01077 1.11654 D45 -1.76468 0.00041 -0.00254 0.02582 0.02357 -1.74111 D46 3.00408 -0.00108 0.00303 -0.05599 -0.05283 2.95125 D47 0.11209 -0.00105 -0.00093 -0.01775 -0.01849 0.09360 D48 -0.59643 -0.00079 0.00316 -0.03754 -0.03444 -0.63087 D49 2.79477 -0.00076 -0.00080 0.00070 -0.00009 2.79467 D50 0.97683 -0.00063 -0.00177 0.01414 0.01223 0.98907 D51 2.99176 -0.00059 -0.00256 0.02879 0.02618 3.01794 D52 -1.19845 -0.00065 -0.00001 -0.00656 -0.00668 -1.20513 D53 2.73524 0.00047 -0.00474 0.05519 0.05047 2.78571 D54 -1.53302 0.00051 -0.00553 0.06984 0.06441 -1.46861 D55 0.55996 0.00045 -0.00297 0.03448 0.03155 0.59151 D56 -0.85569 0.00089 -0.00439 0.07214 0.06778 -0.78791 D57 1.15923 0.00093 -0.00518 0.08679 0.08173 1.24096 D58 -3.03097 0.00086 -0.00262 0.05143 0.04886 -2.98211 D59 -1.12761 -0.00040 -0.00121 0.01000 0.00854 -1.11906 D60 1.76480 -0.00044 0.00272 -0.02885 -0.02644 1.73836 D61 -3.00665 0.00110 -0.00307 0.05717 0.05396 -2.95268 D62 -0.11424 0.00106 0.00086 0.01832 0.01898 -0.09526 D63 0.59924 0.00080 -0.00295 0.03563 0.03273 0.63197 D64 -2.79154 0.00076 0.00098 -0.00322 -0.00226 -2.79379 D65 1.19485 0.00064 -0.00025 0.00901 0.00889 1.20373 D66 -2.99646 0.00059 0.00243 -0.02702 -0.02452 -3.02099 D67 -0.98098 0.00062 0.00162 -0.01221 -0.01044 -0.99142 D68 -0.56669 -0.00050 0.00273 -0.03247 -0.02978 -0.59647 D69 1.52518 -0.00055 0.00541 -0.06849 -0.06319 1.46199 D70 -2.74252 -0.00052 0.00460 -0.05369 -0.04911 -2.79163 D71 3.02975 -0.00092 0.00262 -0.05259 -0.05003 2.97972 D72 -1.16156 -0.00097 0.00530 -0.08861 -0.08344 -1.24500 D73 0.85392 -0.00094 0.00448 -0.07381 -0.06936 0.78456 D74 -0.00048 0.00000 -0.00010 0.00106 0.00095 0.00047 D75 2.89122 0.00021 0.00371 -0.03185 -0.02761 2.86361 D76 -2.89265 -0.00018 -0.00388 0.03461 0.03018 -2.86247 D77 -0.00094 0.00002 -0.00007 0.00170 0.00161 0.00067 D78 0.00425 0.00001 0.00012 -0.00126 -0.00113 0.00311 D79 -2.06459 -0.00003 -0.00150 0.01647 0.01476 -2.04983 D80 2.18159 -0.00036 -0.00221 0.02606 0.02378 2.20537 D81 -2.17158 0.00034 0.00232 -0.02843 -0.02604 -2.19762 D82 2.04277 0.00030 0.00070 -0.01070 -0.01014 2.03263 D83 0.00576 -0.00004 -0.00002 -0.00111 -0.00112 0.00463 D84 2.07534 -0.00002 0.00158 -0.01896 -0.01717 2.05817 D85 0.00650 -0.00006 -0.00004 -0.00122 -0.00127 0.00523 D86 -2.03051 -0.00040 -0.00076 0.00837 0.00775 -2.02277 Item Value Threshold Converged? Maximum Force 0.006683 0.000450 NO RMS Force 0.001502 0.000300 NO Maximum Displacement 0.298568 0.001800 NO RMS Displacement 0.048949 0.001200 NO Predicted change in Energy=-3.725111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.738747 1.123303 -2.041268 2 6 0 0.333595 0.663233 -1.965563 3 6 0 0.332707 -0.704242 -1.959144 4 6 0 1.736799 -1.168229 -2.029991 5 8 0 2.524085 -0.022378 -1.910415 6 1 0 -0.463252 1.286579 -2.294614 7 1 0 -0.465950 -1.329542 -2.280118 8 8 0 2.205643 2.219256 -2.089765 9 8 0 2.201712 -2.265657 -2.066009 10 6 0 0.058002 -1.361654 0.131925 11 6 0 0.063783 1.343423 0.113076 12 6 0 1.122231 0.685859 0.699384 13 6 0 1.118789 -0.700459 0.709114 14 1 0 0.132307 -2.420813 -0.021452 15 1 0 0.142480 2.400126 -0.054141 16 1 0 2.040887 1.201059 0.903998 17 1 0 2.034843 -1.216975 0.921608 18 6 0 -1.344557 -0.782919 0.245608 19 1 0 -2.005514 -1.176207 -0.515706 20 1 0 -1.749412 -1.106969 1.199798 21 6 0 -1.341012 0.772738 0.237283 22 1 0 -1.739490 1.108267 1.190299 23 1 0 -2.003664 1.161029 -0.525084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480489 0.000000 3 C 2.307296 1.367491 0.000000 4 C 2.291560 2.308113 1.480466 0.000000 5 O 1.395156 2.295942 2.295528 1.395382 0.000000 6 H 2.222532 1.063861 2.170129 3.307013 3.284077 7 H 3.306688 2.170108 1.063897 2.222767 3.284154 8 O 1.192249 2.437457 3.474449 3.420298 2.271231 9 O 3.420525 3.475391 2.437748 1.192388 2.271658 10 C 3.704414 2.928408 2.209122 2.744022 3.470790 11 C 2.737729 2.203678 2.925637 3.701367 3.465980 12 C 2.842996 2.779281 3.102177 3.356311 3.045956 13 C 3.357835 3.103237 2.781643 2.846654 3.049030 14 H 4.384184 3.651223 2.596426 2.859649 3.878308 15 H 2.850793 2.589760 3.647235 4.379383 3.871217 16 H 2.961744 3.382082 3.840004 3.783423 3.106638 17 H 3.787243 3.842549 3.385099 2.967009 3.112359 18 C 4.286053 3.129988 2.771342 3.849880 4.493690 19 H 4.651298 3.310144 2.788107 4.037082 4.877889 20 H 5.257935 4.182349 3.804776 4.752784 5.395604 21 C 3.847026 2.769265 3.131628 4.287284 4.492637 22 H 4.747777 3.801999 4.183082 5.257118 5.391739 23 H 4.038054 2.790262 3.315780 4.656314 4.880585 6 7 8 9 10 6 H 0.000000 7 H 2.616162 0.000000 8 O 2.834582 4.446078 0.000000 9 O 4.446647 2.835238 4.484977 0.000000 10 C 3.629454 2.468503 4.729819 3.200567 0.000000 11 C 2.465354 3.626670 3.194864 4.727009 2.705149 12 C 3.440734 3.932123 3.362208 4.186182 2.376321 13 C 3.933644 3.441315 4.188044 3.365096 1.376807 14 H 4.389386 2.578829 5.486974 2.913198 1.072783 15 H 2.574222 4.385839 2.903984 5.482479 3.767326 16 H 4.063145 4.777737 3.166463 4.567814 3.330980 17 H 4.780413 4.064196 4.572223 3.170715 2.133643 18 C 3.392970 2.729476 5.202974 4.485322 1.521522 19 H 3.407110 2.346682 5.633886 4.614227 2.170694 20 H 4.426533 3.715727 6.125966 5.255419 2.114701 21 C 2.728552 3.394498 4.481777 5.204602 2.554206 22 H 3.715534 4.428161 5.249495 6.125355 3.232900 23 H 2.349440 3.412866 4.613712 5.639310 3.323561 11 12 13 14 15 11 C 0.000000 12 C 1.377120 0.000000 13 C 2.376080 1.386356 0.000000 14 H 3.767263 3.339306 2.113408 0.000000 15 H 1.072742 2.113392 3.339066 4.821061 0.000000 16 H 2.134189 1.072952 2.122266 4.197272 2.441258 17 H 3.330832 2.122032 1.072891 2.440949 4.197206 18 C 2.553882 2.906589 2.507930 2.221519 3.526032 19 H 3.320526 3.837514 3.389364 2.522619 4.197270 20 H 3.236211 3.422131 2.938129 2.599712 4.177479 21 C 1.521367 2.507718 2.905780 3.526525 2.221276 22 H 2.113646 2.934087 3.416546 4.174490 2.599874 23 H 2.171372 3.390624 3.839024 4.200668 2.522516 16 17 18 19 20 16 H 0.000000 17 H 2.418106 0.000000 18 C 3.978803 3.473575 0.000000 19 H 4.903091 4.288591 1.082192 0.000000 20 H 4.447567 3.796061 1.085999 1.735895 0.000000 21 C 3.473500 3.977895 1.555683 2.192473 2.150936 22 H 3.792338 4.441230 2.150580 2.863571 2.215278 23 H 4.289787 4.904831 2.192561 2.337256 2.860713 21 22 23 21 C 0.000000 22 H 1.086096 0.000000 23 H 1.082165 1.736408 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 1.452962 1.145754 -0.245895 2 6 0 0.335667 0.683946 -1.100432 3 6 0 0.336882 -0.683544 -1.101261 4 6 0 1.454311 -1.145806 -0.247185 5 8 0 1.971424 0.000076 0.358324 6 1 0 -0.060830 1.308423 -1.865036 7 1 0 -0.060702 -1.307739 -1.865580 8 8 0 1.835162 2.242402 0.023813 9 8 0 1.836619 -2.242574 0.022496 10 6 0 -1.224327 -1.353185 0.310981 11 6 0 -1.219679 1.351960 0.310543 12 6 0 -0.790461 0.692034 1.440468 13 6 0 -0.793252 -0.694319 1.440435 14 1 0 -1.063665 -2.411378 0.238322 15 1 0 -1.056067 2.409677 0.238144 16 1 0 -0.225594 1.206911 2.193498 17 1 0 -0.230909 -1.211189 2.193902 18 6 0 -2.368850 -0.776420 -0.509042 19 1 0 -2.377265 -1.165956 -1.518661 20 1 0 -3.294041 -1.106312 -0.045808 21 6 0 -2.367638 0.779261 -0.507237 22 1 0 -3.290130 1.108950 -0.038283 23 1 0 -2.380121 1.171296 -1.515817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2352078 0.9092409 0.6825209 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.2266570931 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000001 -0.006425 0.000303 Ang= -0.74 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609059908 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0019 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 0.000383126 0.002860426 0.012689860 2 6 0.000475402 0.010081456 0.001804787 3 6 0.000060068 -0.010378325 0.001934625 4 6 0.000215020 -0.002775445 0.013196999 5 8 -0.000120348 -0.000112755 -0.008957091 6 1 -0.000437542 0.001866418 -0.000087947 7 1 -0.000363466 -0.001857083 -0.000092438 8 8 0.000509135 -0.000841186 -0.005326785 9 8 0.000431899 0.001096613 -0.005454619 10 6 -0.002985895 -0.000806341 -0.004225841 11 6 -0.002831887 0.000979782 -0.004172145 12 6 0.001025333 0.000637553 -0.002163209 13 6 0.001313124 -0.000671704 -0.002144987 14 1 -0.000391474 -0.000838872 -0.000710790 15 1 -0.000391402 0.000891709 -0.000676767 16 1 -0.001981808 0.001805147 0.000649106 17 1 -0.001917095 -0.001814542 0.000646248 18 6 -0.000342954 -0.001605485 0.003300311 19 1 0.002624970 -0.000846742 -0.001102517 20 1 0.001199332 -0.001843544 -0.000785202 21 6 -0.000253329 0.001491256 0.003739321 22 1 0.001096111 0.001838010 -0.000919721 23 1 0.002683680 0.000843654 -0.001141199 ------------------------------------------------------------------- Cartesian Forces: Max 0.013196999 RMS 0.003528599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010503069 RMS 0.001654468 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.95D-04 DEPred=-3.73D-03 R= 1.33D-01 Trust test= 1.33D-01 RLast= 4.93D-01 DXMaxT set to 1.69D+00 ITU= 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00536 0.01011 0.01216 0.01263 0.01942 Eigenvalues --- 0.02155 0.02763 0.02873 0.03401 0.03451 Eigenvalues --- 0.03744 0.04061 0.04228 0.04370 0.04420 Eigenvalues --- 0.04641 0.05039 0.05387 0.05462 0.07275 Eigenvalues --- 0.07385 0.07485 0.07886 0.08343 0.08494 Eigenvalues --- 0.08768 0.10268 0.11163 0.12232 0.12593 Eigenvalues --- 0.14278 0.15278 0.15580 0.17327 0.17974 Eigenvalues --- 0.19906 0.20416 0.22983 0.24828 0.24911 Eigenvalues --- 0.26141 0.28255 0.30739 0.32075 0.33975 Eigenvalues --- 0.35136 0.35325 0.35325 0.35337 0.36127 Eigenvalues --- 0.36687 0.36687 0.36876 0.36891 0.37875 Eigenvalues --- 0.43569 0.45694 0.46309 0.53722 0.54604 Eigenvalues --- 0.60573 1.12170 1.14078 RFO step: Lambda=-7.80662221D-04 EMin= 5.35914726D-03 Quartic linear search produced a step of -0.45135. Iteration 1 RMS(Cart)= 0.01930965 RMS(Int)= 0.00054281 Iteration 2 RMS(Cart)= 0.00045154 RMS(Int)= 0.00023768 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00023768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79772 0.00063 0.00207 0.00095 0.00300 2.80072 R2 2.63646 0.00110 -0.00136 0.00062 -0.00067 2.63580 R3 2.25302 -0.00036 0.00241 -0.00302 -0.00060 2.25242 R4 2.58418 0.01050 -0.00015 0.01444 0.01421 2.59839 R5 2.01041 0.00145 0.00284 -0.00057 0.00226 2.01267 R6 4.16435 -0.00488 -0.00011 -0.01584 -0.01595 4.14840 R7 2.79768 0.00041 0.00199 0.00044 0.00240 2.80008 R8 2.01047 0.00139 0.00253 -0.00038 0.00214 2.01262 R9 4.17464 -0.00511 -0.00001 -0.01696 -0.01696 4.15768 R10 2.63689 0.00108 -0.00143 0.00073 -0.00063 2.63626 R11 2.25329 -0.00068 0.00221 -0.00309 -0.00088 2.25241 R12 2.60179 -0.00022 -0.00319 0.00280 -0.00038 2.60140 R13 2.02727 0.00090 0.00113 0.00108 0.00221 2.02948 R14 2.87526 -0.00264 -0.00854 0.00362 -0.00492 2.87034 R15 2.60238 -0.00037 -0.00305 0.00241 -0.00063 2.60175 R16 2.02719 0.00096 0.00115 0.00119 0.00234 2.02952 R17 2.87497 -0.00255 -0.00833 0.00384 -0.00450 2.87046 R18 2.61983 0.00444 0.00525 0.00469 0.00995 2.62978 R19 2.02759 -0.00071 -0.00042 -0.00081 -0.00124 2.02635 R20 2.02747 -0.00064 -0.00053 -0.00052 -0.00105 2.02642 R21 2.04505 -0.00052 0.00133 -0.00260 -0.00127 2.04377 R22 2.05224 -0.00059 -0.00071 -0.00049 -0.00119 2.05105 R23 2.93981 0.00560 -0.00487 0.01800 0.01310 2.95292 R24 2.05242 -0.00064 -0.00083 -0.00050 -0.00132 2.05110 R25 2.04500 -0.00054 0.00139 -0.00270 -0.00132 2.04368 A1 1.84863 -0.00034 0.00363 -0.00171 0.00315 1.85178 A2 2.29084 0.00139 -0.00111 0.00343 0.00325 2.29409 A3 2.13914 -0.00060 -0.00151 -0.00140 -0.00199 2.13715 A4 1.88768 -0.00079 0.00014 -0.00132 -0.00098 1.88670 A5 2.10948 -0.00007 -0.00947 -0.00051 -0.01029 2.09918 A6 1.63937 0.00166 0.02334 -0.00636 0.01709 1.65647 A7 2.19800 0.00062 0.01056 -0.00093 0.00970 2.20771 A8 1.87984 -0.00016 0.00305 -0.00105 0.00204 1.88188 A9 1.58999 -0.00077 -0.02634 0.01199 -0.01445 1.57553 A10 1.88869 -0.00090 -0.00006 -0.00184 -0.00171 1.88697 A11 2.19791 0.00069 0.01117 -0.00072 0.01057 2.20848 A12 1.87770 -0.00008 0.00217 -0.00036 0.00185 1.87955 A13 2.10985 -0.00003 -0.00902 -0.00062 -0.00996 2.09989 A14 1.64082 0.00159 0.02343 -0.00738 0.01616 1.65698 A15 1.58812 -0.00079 -0.02744 0.01311 -0.01445 1.57366 A16 1.84797 -0.00017 0.00380 -0.00119 0.00387 1.85184 A17 2.29119 0.00137 -0.00101 0.00316 0.00314 2.29433 A18 2.13931 -0.00073 -0.00181 -0.00161 -0.00245 2.13686 A19 1.92698 0.00302 0.00242 0.00357 0.00653 1.93351 A20 1.72956 -0.00045 -0.01355 0.00303 -0.01054 1.71902 A21 1.72123 -0.00027 0.02305 -0.01767 0.00544 1.72667 A22 1.64302 0.00054 -0.00168 0.00359 0.00195 1.64497 A23 2.07226 0.00068 0.00016 0.00485 0.00487 2.07713 A24 2.09006 -0.00105 -0.00238 0.00267 0.00044 2.09050 A25 2.03764 0.00045 -0.00107 -0.00294 -0.00393 2.03370 A26 1.73159 -0.00048 -0.01360 0.00293 -0.01069 1.72090 A27 1.71937 -0.00021 0.02440 -0.01804 0.00643 1.72580 A28 1.64515 0.00053 -0.00175 0.00377 0.00207 1.64722 A29 2.07183 0.00069 -0.00003 0.00520 0.00502 2.07685 A30 2.08959 -0.00111 -0.00285 0.00247 -0.00022 2.08936 A31 2.03753 0.00048 -0.00099 -0.00294 -0.00382 2.03371 A32 2.06981 0.00057 0.00419 -0.00183 0.00238 2.07219 A33 2.10596 -0.00235 -0.00828 -0.00109 -0.00940 2.09656 A34 2.07253 0.00191 0.00756 0.00521 0.01272 2.08525 A35 2.07053 0.00047 0.00385 -0.00180 0.00207 2.07260 A36 2.10560 -0.00229 -0.00820 -0.00093 -0.00917 2.09643 A37 2.07223 0.00196 0.00773 0.00526 0.01295 2.08518 A38 1.95218 -0.00210 -0.00936 -0.01386 -0.02325 1.92894 A39 1.87109 -0.00099 -0.00264 -0.00232 -0.00489 1.86620 A40 1.95828 0.00053 0.00602 -0.00428 0.00175 1.96003 A41 1.85665 0.00047 0.00016 0.00516 0.00517 1.86182 A42 1.94018 0.00097 -0.00440 0.00635 0.00176 1.94194 A43 1.87962 0.00118 0.01061 0.01017 0.02080 1.90042 A44 1.95805 0.00056 0.00602 -0.00397 0.00204 1.96009 A45 1.86976 -0.00095 -0.00284 -0.00073 -0.00352 1.86624 A46 1.95337 -0.00215 -0.00924 -0.01520 -0.02446 1.92891 A47 1.87905 0.00120 0.01094 0.01032 0.02127 1.90032 A48 1.94033 0.00095 -0.00460 0.00619 0.00139 1.94172 A49 1.85736 0.00045 0.00015 0.00473 0.00473 1.86209 D1 -0.12434 0.00214 0.03658 -0.00618 0.03030 -0.09405 D2 -2.85194 0.00253 0.03085 0.00019 0.03090 -2.82104 D3 1.79695 0.00244 0.04893 -0.00995 0.03874 1.83569 D4 3.12048 -0.00283 -0.04345 -0.00962 -0.05312 3.06736 D5 0.39288 -0.00244 -0.04917 -0.00325 -0.05252 0.34037 D6 -1.24141 -0.00253 -0.03109 -0.01339 -0.04468 -1.28609 D7 0.20760 -0.00316 -0.06188 0.01076 -0.05118 0.15641 D8 -3.02605 0.00142 0.00949 0.01419 0.02327 -3.00278 D9 0.00035 0.00005 0.00064 0.00028 0.00091 0.00126 D10 -2.70382 0.00069 -0.00158 0.00804 0.00670 -2.69712 D11 1.75371 0.00146 0.02786 -0.00883 0.01911 1.77282 D12 2.70135 -0.00061 0.00058 -0.00639 -0.00602 2.69534 D13 -0.00282 0.00003 -0.00164 0.00138 -0.00023 -0.00305 D14 -1.82847 0.00080 0.02781 -0.01550 0.01218 -1.81630 D15 -1.75184 -0.00144 -0.02694 0.00833 -0.01869 -1.77053 D16 1.82717 -0.00081 -0.02916 0.01609 -0.01291 1.81427 D17 0.00152 -0.00004 0.00029 -0.00078 -0.00049 0.00102 D18 -0.95315 -0.00001 -0.00914 0.00556 -0.00350 -0.95665 D19 1.16018 0.00052 -0.00639 0.00676 0.00061 1.16079 D20 -3.06587 0.00110 -0.00352 0.00159 -0.00179 -3.06766 D21 0.97501 -0.00028 0.00063 0.00161 0.00221 0.97722 D22 3.08834 0.00025 0.00338 0.00282 0.00633 3.09466 D23 -1.13771 0.00083 0.00626 -0.00235 0.00392 -1.13379 D24 -3.06569 0.00003 0.00210 0.00538 0.00722 -3.05846 D25 -0.95236 0.00056 0.00485 0.00658 0.01134 -0.94102 D26 1.10478 0.00113 0.00773 0.00141 0.00893 1.11371 D27 0.12372 -0.00222 -0.03761 0.00574 -0.03177 0.09196 D28 -3.12269 0.00288 0.04441 0.00961 0.05405 -3.06864 D29 2.85415 -0.00258 -0.02979 -0.00157 -0.03117 2.82298 D30 -0.39227 0.00251 0.05222 0.00230 0.05464 -0.33763 D31 -1.79602 -0.00256 -0.04903 0.00926 -0.03952 -1.83554 D32 1.24075 0.00254 0.03298 0.01312 0.04630 1.28705 D33 -0.97717 0.00034 -0.00150 -0.00013 -0.00162 -0.97879 D34 -3.09091 -0.00017 -0.00405 -0.00113 -0.00533 -3.09624 D35 1.13517 -0.00070 -0.00656 0.00399 -0.00261 1.13256 D36 0.95218 -0.00005 0.00784 -0.00485 0.00290 0.95507 D37 -1.16157 -0.00056 0.00528 -0.00585 -0.00081 -1.16238 D38 3.06452 -0.00109 0.00277 -0.00073 0.00191 3.06642 D39 3.06501 -0.00006 -0.00312 -0.00473 -0.00757 3.05744 D40 0.95126 -0.00057 -0.00568 -0.00573 -0.01128 0.93998 D41 -1.10584 -0.00110 -0.00819 -0.00060 -0.00855 -1.11440 D42 -0.20731 0.00317 0.06222 -0.01066 0.05163 -0.15567 D43 3.02773 -0.00153 -0.01088 -0.01446 -0.02494 3.00280 D44 1.11654 0.00027 0.00486 -0.00016 0.00461 1.12115 D45 -1.74111 -0.00062 -0.01064 -0.01108 -0.02178 -1.76288 D46 2.95125 -0.00012 0.02384 -0.01769 0.00609 2.95734 D47 0.09360 -0.00100 0.00834 -0.02861 -0.02029 0.07331 D48 -0.63087 0.00018 0.01554 -0.00696 0.00860 -0.62227 D49 2.79467 -0.00071 0.00004 -0.01788 -0.01779 2.77689 D50 0.98907 0.00025 -0.00552 -0.00596 -0.01139 0.97767 D51 3.01794 -0.00092 -0.01182 -0.00864 -0.02039 2.99755 D52 -1.20513 0.00020 0.00302 -0.00011 0.00297 -1.20216 D53 2.78571 -0.00016 -0.02278 0.00030 -0.02246 2.76325 D54 -1.46861 -0.00133 -0.02907 -0.00238 -0.03145 -1.50005 D55 0.59151 -0.00021 -0.01424 0.00615 -0.00810 0.58342 D56 -0.78791 0.00019 -0.03059 0.01271 -0.01788 -0.80579 D57 1.24096 -0.00097 -0.03689 0.01003 -0.02687 1.21409 D58 -2.98211 0.00014 -0.02205 0.01855 -0.00351 -2.98562 D59 -1.11906 -0.00019 -0.00386 0.00056 -0.00320 -1.12226 D60 1.73836 0.00067 0.01193 0.01050 0.02249 1.76085 D61 -2.95268 0.00013 -0.02436 0.01848 -0.00581 -2.95850 D62 -0.09526 0.00099 -0.00857 0.02841 0.01988 -0.07538 D63 0.63197 -0.00015 -0.01477 0.00748 -0.00731 0.62466 D64 -2.79379 0.00071 0.00102 0.01741 0.01838 -2.77541 D65 1.20373 -0.00030 -0.00401 -0.00003 -0.00411 1.19962 D66 -3.02099 0.00088 0.01107 0.00984 0.02084 -3.00015 D67 -0.99142 -0.00031 0.00471 0.00686 0.01148 -0.97994 D68 -0.59647 0.00018 0.01344 -0.00625 0.00719 -0.58928 D69 1.46199 0.00136 0.02852 0.00362 0.03214 1.49413 D70 -2.79163 0.00016 0.02217 0.00064 0.02279 -2.76884 D71 2.97972 -0.00016 0.02258 -0.01903 0.00357 2.98329 D72 -1.24500 0.00102 0.03766 -0.00915 0.02852 -1.21649 D73 0.78456 -0.00017 0.03131 -0.01213 0.01916 0.80372 D74 0.00047 -0.00003 -0.00043 -0.00045 -0.00087 -0.00040 D75 2.86361 0.00015 0.01246 0.00927 0.02171 2.88532 D76 -2.86247 -0.00018 -0.01362 -0.00917 -0.02276 -2.88522 D77 0.00067 -0.00001 -0.00073 0.00054 -0.00018 0.00050 D78 0.00311 0.00003 0.00051 -0.00007 0.00044 0.00355 D79 -2.04983 0.00012 -0.00666 -0.00337 -0.01000 -2.05983 D80 2.20537 -0.00164 -0.01073 -0.01851 -0.02932 2.17605 D81 -2.19762 0.00165 0.01175 0.01669 0.02851 -2.16911 D82 2.03263 0.00174 0.00458 0.01339 0.01807 2.05069 D83 0.00463 -0.00002 0.00051 -0.00175 -0.00125 0.00339 D84 2.05817 -0.00014 0.00775 0.00103 0.00874 2.06691 D85 0.00523 -0.00005 0.00057 -0.00227 -0.00170 0.00353 D86 -2.02277 -0.00181 -0.00350 -0.01741 -0.02101 -2.04378 Item Value Threshold Converged? Maximum Force 0.010503 0.000450 NO RMS Force 0.001654 0.000300 NO Maximum Displacement 0.098904 0.001800 NO RMS Displacement 0.019266 0.001200 NO Predicted change in Energy=-1.592154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.745215 1.125545 -2.039911 2 6 0 0.339024 0.666993 -1.945508 3 6 0 0.337598 -0.708002 -1.939100 4 6 0 1.742502 -1.170601 -2.027403 5 8 0 2.532725 -0.022912 -1.960206 6 1 0 -0.454849 1.299728 -2.267630 7 1 0 -0.458082 -1.342700 -2.252699 8 8 0 2.214011 2.216638 -2.142103 9 8 0 2.209163 -2.263651 -2.117663 10 6 0 0.051717 -1.366593 0.140606 11 6 0 0.057502 1.348868 0.122067 12 6 0 1.116983 0.688616 0.702674 13 6 0 1.113942 -0.702970 0.711849 14 1 0 0.120475 -2.427763 -0.009610 15 1 0 0.130418 2.407854 -0.041210 16 1 0 2.024702 1.215724 0.921819 17 1 0 2.019314 -1.231051 0.938421 18 6 0 -1.347698 -0.786451 0.251033 19 1 0 -1.984366 -1.181155 -0.529059 20 1 0 -1.759566 -1.132131 1.193844 21 6 0 -1.344146 0.776143 0.243231 22 1 0 -1.751119 1.132999 1.184033 23 1 0 -1.981706 1.165698 -0.538652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482077 0.000000 3 C 2.313750 1.375011 0.000000 4 C 2.296181 2.313700 1.481738 0.000000 5 O 1.394804 2.299676 2.299647 1.395048 0.000000 6 H 2.218665 1.065059 2.183320 3.314903 3.281689 7 H 3.315423 2.183715 1.065032 2.218771 3.282121 8 O 1.191930 2.440415 3.480755 3.421821 2.269416 9 O 3.421687 3.480766 2.440222 1.191922 2.269448 10 C 3.719319 2.927437 2.200147 2.756344 3.517711 11 C 2.751798 2.195238 2.925333 3.715799 3.513455 12 C 2.847341 2.760173 3.088195 3.361738 3.098633 13 C 3.363652 3.088502 2.762294 2.849082 3.100855 14 H 4.403169 3.656909 2.593772 2.878006 3.925186 15 H 2.871705 2.588526 3.654241 4.398764 3.919471 16 H 2.976254 3.371080 3.838216 3.804221 3.177794 17 H 3.807773 3.839660 3.373704 2.979328 3.182016 18 C 4.297704 3.127671 2.764609 3.858520 4.531032 19 H 4.638244 3.289395 2.757464 4.016801 4.877891 20 H 5.276150 4.182876 3.793853 4.758402 5.440786 21 C 3.857326 2.763250 3.129460 4.298021 4.530315 22 H 4.755862 3.792083 4.184016 5.274968 5.438170 23 H 4.018125 2.759300 3.294113 4.641594 4.879928 6 7 8 9 10 6 H 0.000000 7 H 2.642472 0.000000 8 O 2.824764 4.452100 0.000000 9 O 4.451642 2.824992 4.480358 0.000000 10 C 3.628426 2.447116 4.767160 3.249472 0.000000 11 C 2.444498 3.626276 3.244999 4.764066 2.715530 12 C 3.415672 3.916797 3.410437 4.226469 2.382141 13 C 3.917806 3.416001 4.228393 3.411946 1.376603 14 H 4.395889 2.558034 5.522760 2.972111 1.073953 15 H 2.554884 4.393595 2.965076 5.518678 3.779643 16 H 4.040769 4.773606 3.228822 4.623692 3.342353 17 H 4.775467 4.041436 4.627536 3.231401 2.127515 18 C 3.390131 2.714683 5.237501 4.521515 1.518920 19 H 3.393646 2.307938 5.636779 4.613150 2.151388 20 H 4.426966 3.690103 6.175120 5.291241 2.108323 21 C 2.714667 3.391795 4.519439 5.238337 2.559351 22 H 3.690813 4.428563 5.287695 6.174324 3.253755 23 H 2.310546 3.398742 4.612978 5.640664 3.317935 11 12 13 14 15 11 C 0.000000 12 C 1.376785 0.000000 13 C 2.382005 1.391619 0.000000 14 H 3.779450 3.348461 2.117166 0.000000 15 H 1.073978 2.117181 3.348380 4.835731 0.000000 16 H 2.127723 1.072297 2.134234 4.215286 2.436578 17 H 3.342323 2.134221 1.072335 2.436488 4.215357 18 C 2.559454 2.907654 2.505792 2.217514 3.531830 19 H 3.315750 3.825123 3.371651 2.500842 4.194198 20 H 3.256654 3.439608 2.945089 2.580991 4.198677 21 C 1.518984 2.505176 2.906816 3.531862 2.217595 22 H 2.108431 2.941971 3.435450 4.196031 2.581987 23 H 2.151387 3.371997 3.826057 4.196666 2.500294 16 17 18 19 20 16 H 0.000000 17 H 2.446837 0.000000 18 C 3.978912 3.465103 0.000000 19 H 4.891083 4.264439 1.081517 0.000000 20 H 4.461737 3.788795 1.085367 1.738198 0.000000 21 C 3.464513 3.978063 1.562618 2.199392 2.172037 22 H 3.785819 4.457043 2.171988 2.888667 2.265167 23 H 4.264596 4.892270 2.199194 2.346873 2.886330 21 22 23 21 C 0.000000 22 H 1.085395 0.000000 23 H 1.081469 1.738357 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 1.453260 1.147697 -0.224542 2 6 0 0.329784 0.687404 -1.074533 3 6 0 0.330372 -0.687606 -1.075556 4 6 0 1.452809 -1.148484 -0.225100 5 8 0 2.001716 -0.000492 0.346716 6 1 0 -0.062733 1.321208 -1.835174 7 1 0 -0.063687 -1.321264 -1.835482 8 8 0 1.870063 2.239745 0.008703 9 8 0 1.869498 -2.240612 0.007933 10 6 0 -1.243327 -1.357880 0.308226 11 6 0 -1.238393 1.357645 0.307736 12 6 0 -0.813910 0.695135 1.437529 13 6 0 -0.816283 -0.696482 1.437485 14 1 0 -1.088545 -2.418147 0.235763 15 1 0 -1.080956 2.417578 0.235725 16 1 0 -0.272865 1.221822 2.198904 17 1 0 -0.277375 -1.225010 2.199153 18 6 0 -2.376583 -0.779579 -0.521483 19 1 0 -2.346268 -1.170540 -1.529407 20 1 0 -3.303316 -1.130800 -0.078954 21 6 0 -2.375450 0.783037 -0.519451 22 1 0 -3.300159 1.134356 -0.072717 23 1 0 -2.347979 1.176331 -1.526497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2381079 0.8981248 0.6738918 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3452115015 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000066 0.001785 0.000131 Ang= 0.21 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610716317 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0020 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 0.000058259 -0.000705157 0.000184856 2 6 0.000378285 0.005506641 0.004723894 3 6 0.000293518 -0.005478802 0.005062057 4 6 0.000035788 0.000664400 0.000166054 5 8 -0.000715608 -0.000003145 -0.000495200 6 1 -0.000113490 0.000208221 -0.000824951 7 1 -0.000067702 -0.000186401 -0.000872964 8 8 -0.000317025 -0.000148866 -0.000166917 9 8 -0.000285419 0.000122353 -0.000158559 10 6 -0.000742680 0.001628883 -0.005346327 11 6 -0.000803888 -0.001595250 -0.005076794 12 6 0.001556188 -0.003902099 0.000495820 13 6 0.001591619 0.003873756 0.000535728 14 1 0.000005992 -0.000038248 -0.000199902 15 1 -0.000008561 0.000031858 -0.000181921 16 1 -0.000378316 0.000283522 0.000396453 17 1 -0.000398711 -0.000270557 0.000371494 18 6 -0.000102913 0.000516857 0.001018112 19 1 -0.000071298 0.000429882 -0.000235729 20 1 0.000151196 0.000492248 -0.000057238 21 6 -0.000130727 -0.000531302 0.001020263 22 1 0.000172528 -0.000476832 -0.000096025 23 1 -0.000107036 -0.000421962 -0.000262204 ------------------------------------------------------------------- Cartesian Forces: Max 0.005506641 RMS 0.001757281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004262961 RMS 0.000664726 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -1.66D-03 DEPred=-1.59D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 2.8338D+00 6.6538D-01 Trust test= 1.04D+00 RLast= 2.22D-01 DXMaxT set to 1.69D+00 ITU= 1 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00535 0.00989 0.01223 0.01249 0.01963 Eigenvalues --- 0.02137 0.02601 0.02857 0.03319 0.03401 Eigenvalues --- 0.03766 0.04051 0.04226 0.04262 0.04542 Eigenvalues --- 0.04688 0.05001 0.05366 0.05421 0.07258 Eigenvalues --- 0.07322 0.07486 0.07946 0.08234 0.08425 Eigenvalues --- 0.08770 0.10226 0.11031 0.12079 0.12319 Eigenvalues --- 0.14396 0.15238 0.15393 0.16314 0.18108 Eigenvalues --- 0.19933 0.20409 0.23130 0.24994 0.25161 Eigenvalues --- 0.26970 0.28280 0.30774 0.32504 0.34220 Eigenvalues --- 0.35301 0.35325 0.35325 0.35678 0.36583 Eigenvalues --- 0.36687 0.36864 0.36876 0.37088 0.37875 Eigenvalues --- 0.42615 0.45782 0.46543 0.52144 0.53785 Eigenvalues --- 0.61086 1.12171 1.14043 RFO step: Lambda=-4.66943905D-04 EMin= 5.34773983D-03 Quartic linear search produced a step of 0.07161. Iteration 1 RMS(Cart)= 0.00544507 RMS(Int)= 0.00002734 Iteration 2 RMS(Cart)= 0.00002103 RMS(Int)= 0.00001961 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80072 -0.00085 0.00021 -0.00151 -0.00129 2.79943 R2 2.63580 -0.00016 -0.00005 -0.00057 -0.00063 2.63517 R3 2.25242 -0.00025 -0.00004 -0.00068 -0.00073 2.25169 R4 2.59839 0.00303 0.00102 0.00904 0.01005 2.60845 R5 2.01267 0.00046 0.00016 0.00150 0.00166 2.01433 R6 4.14840 -0.00410 -0.00114 -0.03473 -0.03588 4.11252 R7 2.80008 -0.00083 0.00017 -0.00152 -0.00135 2.79873 R8 2.01262 0.00042 0.00015 0.00143 0.00158 2.01420 R9 4.15768 -0.00426 -0.00121 -0.03599 -0.03721 4.12046 R10 2.63626 -0.00016 -0.00005 -0.00058 -0.00064 2.63562 R11 2.25241 -0.00021 -0.00006 -0.00068 -0.00074 2.25166 R12 2.60140 0.00150 -0.00003 0.00333 0.00331 2.60471 R13 2.02948 0.00007 0.00016 0.00035 0.00051 2.02999 R14 2.87034 0.00000 -0.00035 0.00099 0.00064 2.87098 R15 2.60175 0.00151 -0.00005 0.00323 0.00319 2.60494 R16 2.02952 0.00006 0.00017 0.00036 0.00052 2.03005 R17 2.87046 0.00000 -0.00032 0.00102 0.00070 2.87117 R18 2.62978 -0.00316 0.00071 -0.00794 -0.00721 2.62256 R19 2.02635 -0.00010 -0.00009 -0.00047 -0.00056 2.02579 R20 2.02642 -0.00012 -0.00008 -0.00050 -0.00058 2.02584 R21 2.04377 0.00006 -0.00009 -0.00035 -0.00044 2.04333 R22 2.05105 -0.00026 -0.00009 -0.00091 -0.00100 2.05005 R23 2.95292 -0.00168 0.00094 -0.00361 -0.00267 2.95025 R24 2.05110 -0.00030 -0.00009 -0.00104 -0.00114 2.04996 R25 2.04368 0.00010 -0.00009 -0.00022 -0.00031 2.04337 A1 1.85178 0.00005 0.00023 0.00039 0.00055 1.85233 A2 2.29409 -0.00028 0.00023 -0.00077 -0.00063 2.29346 A3 2.13715 0.00024 -0.00014 0.00043 0.00020 2.13735 A4 1.88670 -0.00036 -0.00007 -0.00132 -0.00139 1.88531 A5 2.09918 0.00012 -0.00074 -0.00144 -0.00219 2.09699 A6 1.65647 0.00051 0.00122 -0.00137 -0.00015 1.65632 A7 2.20771 0.00008 0.00069 -0.00119 -0.00053 2.20718 A8 1.88188 -0.00030 0.00015 -0.00054 -0.00040 1.88148 A9 1.57553 0.00019 -0.00103 0.00965 0.00862 1.58416 A10 1.88697 -0.00033 -0.00012 -0.00120 -0.00132 1.88565 A11 2.20848 0.00006 0.00076 -0.00131 -0.00059 2.20789 A12 1.87955 -0.00026 0.00013 -0.00023 -0.00010 1.87945 A13 2.09989 0.00010 -0.00071 -0.00176 -0.00250 2.09740 A14 1.65698 0.00048 0.00116 -0.00201 -0.00086 1.65612 A15 1.57366 0.00020 -0.00103 0.01062 0.00959 1.58326 A16 1.85184 0.00003 0.00028 0.00032 0.00053 1.85237 A17 2.29433 -0.00025 0.00022 -0.00065 -0.00051 2.29381 A18 2.13686 0.00023 -0.00018 0.00036 0.00009 2.13695 A19 1.93351 0.00063 0.00047 0.00157 0.00205 1.93556 A20 1.71902 0.00019 -0.00075 0.00466 0.00391 1.72293 A21 1.72667 -0.00030 0.00039 -0.00495 -0.00457 1.72210 A22 1.64497 0.00042 0.00014 0.00473 0.00487 1.64984 A23 2.07713 -0.00003 0.00035 0.00039 0.00074 2.07787 A24 2.09050 -0.00017 0.00003 -0.00036 -0.00035 2.09015 A25 2.03370 0.00007 -0.00028 -0.00199 -0.00226 2.03145 A26 1.72090 0.00015 -0.00077 0.00423 0.00347 1.72437 A27 1.72580 -0.00027 0.00046 -0.00476 -0.00431 1.72150 A28 1.64722 0.00040 0.00015 0.00431 0.00446 1.65168 A29 2.07685 -0.00003 0.00036 0.00053 0.00090 2.07775 A30 2.08936 -0.00016 -0.00002 -0.00009 -0.00013 2.08924 A31 2.03371 0.00006 -0.00027 -0.00213 -0.00240 2.03131 A32 2.07219 0.00000 0.00017 -0.00230 -0.00213 2.07006 A33 2.09656 -0.00025 -0.00067 0.00008 -0.00063 2.09593 A34 2.08525 0.00029 0.00091 0.00410 0.00499 2.09024 A35 2.07260 -0.00001 0.00015 -0.00244 -0.00230 2.07030 A36 2.09643 -0.00026 -0.00066 0.00001 -0.00068 2.09575 A37 2.08518 0.00031 0.00093 0.00426 0.00517 2.09034 A38 1.92894 0.00020 -0.00166 -0.00112 -0.00280 1.92614 A39 1.86620 0.00013 -0.00035 0.00206 0.00171 1.86791 A40 1.96003 0.00001 0.00013 -0.00239 -0.00227 1.95776 A41 1.86182 0.00017 0.00037 0.00519 0.00555 1.86737 A42 1.94194 -0.00030 0.00013 -0.00170 -0.00159 1.94035 A43 1.90042 -0.00019 0.00149 -0.00149 0.00000 1.90042 A44 1.96009 -0.00003 0.00015 -0.00240 -0.00226 1.95783 A45 1.86624 0.00012 -0.00025 0.00212 0.00186 1.86810 A46 1.92891 0.00023 -0.00175 -0.00121 -0.00297 1.92593 A47 1.90032 -0.00017 0.00152 -0.00133 0.00019 1.90052 A48 1.94172 -0.00030 0.00010 -0.00162 -0.00154 1.94018 A49 1.86209 0.00016 0.00034 0.00499 0.00532 1.86741 D1 -0.09405 0.00011 0.00217 -0.00067 0.00149 -0.09256 D2 -2.82104 0.00045 0.00221 0.00819 0.01039 -2.81065 D3 1.83569 -0.00009 0.00277 -0.00206 0.00071 1.83639 D4 3.06736 -0.00012 -0.00380 -0.00334 -0.00715 3.06021 D5 0.34037 0.00022 -0.00376 0.00552 0.00175 0.34212 D6 -1.28609 -0.00032 -0.00320 -0.00473 -0.00793 -1.29403 D7 0.15641 -0.00009 -0.00367 0.00150 -0.00217 0.15425 D8 -3.00278 0.00011 0.00167 0.00385 0.00550 -2.99728 D9 0.00126 0.00000 0.00007 -0.00010 -0.00004 0.00123 D10 -2.69712 0.00039 0.00048 0.01049 0.01097 -2.68615 D11 1.77282 0.00030 0.00137 -0.00293 -0.00156 1.77126 D12 2.69534 -0.00037 -0.00043 -0.00975 -0.01018 2.68515 D13 -0.00305 0.00002 -0.00002 0.00085 0.00083 -0.00222 D14 -1.81630 -0.00006 0.00087 -0.01257 -0.01170 -1.82800 D15 -1.77053 -0.00032 -0.00134 0.00218 0.00083 -1.76969 D16 1.81427 0.00007 -0.00092 0.01277 0.01185 1.82612 D17 0.00102 -0.00001 -0.00004 -0.00065 -0.00068 0.00034 D18 -0.95665 0.00029 -0.00025 0.00325 0.00299 -0.95366 D19 1.16079 0.00023 0.00004 0.00368 0.00371 1.16450 D20 -3.06766 0.00034 -0.00013 0.00162 0.00148 -3.06619 D21 0.97722 0.00004 0.00016 0.00120 0.00136 0.97858 D22 3.09466 -0.00002 0.00045 0.00163 0.00208 3.09674 D23 -1.13379 0.00008 0.00028 -0.00043 -0.00015 -1.13394 D24 -3.05846 0.00012 0.00052 0.00378 0.00430 -3.05416 D25 -0.94102 0.00006 0.00081 0.00421 0.00502 -0.93600 D26 1.11371 0.00017 0.00064 0.00215 0.00279 1.11650 D27 0.09196 -0.00011 -0.00227 0.00085 -0.00142 0.09053 D28 -3.06864 0.00013 0.00387 0.00264 0.00652 -3.06213 D29 2.82298 -0.00047 -0.00223 -0.00885 -0.01107 2.81191 D30 -0.33763 -0.00023 0.00391 -0.00705 -0.00312 -0.34075 D31 -1.83554 0.00006 -0.00283 0.00212 -0.00071 -1.83624 D32 1.28705 0.00030 0.00332 0.00392 0.00724 1.29428 D33 -0.97879 -0.00003 -0.00012 -0.00009 -0.00022 -0.97900 D34 -3.09624 0.00002 -0.00038 -0.00044 -0.00082 -3.09707 D35 1.13256 -0.00009 -0.00019 0.00139 0.00121 1.13377 D36 0.95507 -0.00026 0.00021 -0.00218 -0.00197 0.95310 D37 -1.16238 -0.00020 -0.00006 -0.00253 -0.00258 -1.16496 D38 3.06642 -0.00031 0.00014 -0.00069 -0.00054 3.06588 D39 3.05744 -0.00011 -0.00054 -0.00298 -0.00353 3.05390 D40 0.93998 -0.00006 -0.00081 -0.00333 -0.00414 0.93584 D41 -1.11440 -0.00017 -0.00061 -0.00149 -0.00210 -1.11650 D42 -0.15567 0.00010 0.00370 -0.00155 0.00215 -0.15352 D43 3.00280 -0.00011 -0.00179 -0.00314 -0.00490 2.99790 D44 1.12115 0.00024 0.00033 -0.00147 -0.00113 1.12002 D45 -1.76288 0.00002 -0.00156 -0.01007 -0.01161 -1.77450 D46 2.95734 -0.00001 0.00044 -0.00434 -0.00390 2.95344 D47 0.07331 -0.00022 -0.00145 -0.01295 -0.01438 0.05892 D48 -0.62227 -0.00032 0.00062 -0.00978 -0.00916 -0.63143 D49 2.77689 -0.00054 -0.00127 -0.01838 -0.01965 2.75724 D50 0.97767 -0.00037 -0.00082 -0.00317 -0.00399 0.97368 D51 2.99755 0.00002 -0.00146 0.00357 0.00211 2.99966 D52 -1.20216 -0.00013 0.00021 0.00168 0.00188 -1.20028 D53 2.76325 0.00007 -0.00161 0.00505 0.00345 2.76670 D54 -1.50005 0.00046 -0.00225 0.01179 0.00955 -1.49051 D55 0.58342 0.00031 -0.00058 0.00990 0.00932 0.59274 D56 -0.80579 -0.00026 -0.00128 0.00031 -0.00096 -0.80675 D57 1.21409 0.00013 -0.00192 0.00705 0.00514 1.21923 D58 -2.98562 -0.00002 -0.00025 0.00516 0.00491 -2.98071 D59 -1.12226 -0.00021 -0.00023 0.00160 0.00136 -1.12090 D60 1.76085 0.00001 0.00161 0.01037 0.01197 1.77282 D61 -2.95850 0.00002 -0.00042 0.00447 0.00405 -2.95445 D62 -0.07538 0.00024 0.00142 0.01324 0.01465 -0.06073 D63 0.62466 0.00031 -0.00052 0.00923 0.00870 0.63336 D64 -2.77541 0.00054 0.00132 0.01800 0.01931 -2.75611 D65 1.19962 0.00011 -0.00029 -0.00055 -0.00084 1.19878 D66 -3.00015 -0.00004 0.00149 -0.00222 -0.00072 -3.00087 D67 -0.97994 0.00034 0.00082 0.00427 0.00509 -0.97485 D68 -0.58928 -0.00028 0.00051 -0.00808 -0.00756 -0.59684 D69 1.49413 -0.00042 0.00230 -0.00974 -0.00744 1.48669 D70 -2.76884 -0.00004 0.00163 -0.00325 -0.00163 -2.77047 D71 2.98329 0.00003 0.00026 -0.00407 -0.00382 2.97947 D72 -1.21649 -0.00011 0.00204 -0.00574 -0.00370 -1.22019 D73 0.80372 0.00027 0.00137 0.00075 0.00211 0.80584 D74 -0.00040 0.00001 -0.00006 -0.00004 -0.00010 -0.00051 D75 2.88532 0.00014 0.00155 0.00788 0.00948 2.89480 D76 -2.88522 -0.00013 -0.00163 -0.00815 -0.00983 -2.89505 D77 0.00050 0.00000 -0.00001 -0.00023 -0.00025 0.00025 D78 0.00355 -0.00002 0.00003 -0.00114 -0.00111 0.00244 D79 -2.05983 -0.00004 -0.00072 -0.00144 -0.00216 -2.06199 D80 2.17605 0.00004 -0.00210 -0.00578 -0.00788 2.16817 D81 -2.16911 -0.00006 0.00204 0.00343 0.00548 -2.16363 D82 2.05069 -0.00008 0.00129 0.00313 0.00442 2.05512 D83 0.00339 0.00000 -0.00009 -0.00121 -0.00130 0.00209 D84 2.06691 0.00003 0.00063 -0.00101 -0.00038 2.06653 D85 0.00353 0.00001 -0.00012 -0.00131 -0.00143 0.00210 D86 -2.04378 0.00008 -0.00150 -0.00564 -0.00715 -2.05093 Item Value Threshold Converged? Maximum Force 0.004263 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.026577 0.001800 NO RMS Displacement 0.005445 0.001200 NO Predicted change in Energy=-2.419277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.742227 1.125860 -2.031164 2 6 0 0.335902 0.669989 -1.936493 3 6 0 0.333968 -0.710325 -1.930091 4 6 0 1.738612 -1.171355 -2.018755 5 8 0 2.528107 -0.023456 -1.953605 6 1 0 -0.455490 1.303049 -2.266879 7 1 0 -0.459459 -1.344762 -2.252645 8 8 0 2.211807 2.215567 -2.139847 9 8 0 2.205337 -2.263437 -2.115017 10 6 0 0.054032 -1.362752 0.131549 11 6 0 0.059241 1.345190 0.113783 12 6 0 1.120357 0.686863 0.697591 13 6 0 1.117716 -0.700908 0.706355 14 1 0 0.121953 -2.423530 -0.023674 15 1 0 0.130795 2.403844 -0.054013 16 1 0 2.022475 1.218745 0.926649 17 1 0 2.017724 -1.233391 0.942354 18 6 0 -1.346407 -0.785956 0.250801 19 1 0 -1.983012 -1.179369 -0.529669 20 1 0 -1.752732 -1.131284 1.195534 21 6 0 -1.343259 0.775226 0.242535 22 1 0 -1.746156 1.132262 1.184329 23 1 0 -1.979980 1.162759 -0.540806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481395 0.000000 3 C 2.316243 1.380330 0.000000 4 C 2.297251 2.316227 1.481024 0.000000 5 O 1.394472 2.299331 2.299258 1.394711 0.000000 6 H 2.217412 1.065937 2.188685 3.316372 3.280184 7 H 3.316692 2.189012 1.065870 2.217271 3.280370 8 O 1.191545 2.439095 3.482976 3.421961 2.268911 9 O 3.421818 3.483052 2.438930 1.191530 2.268865 10 C 3.704122 2.913466 2.180456 2.738293 3.501804 11 C 2.735205 2.176251 2.911707 3.701486 3.498940 12 C 2.832939 2.748463 3.078190 3.348693 3.084664 13 C 3.349792 3.078187 2.750490 2.834264 3.086022 14 H 4.387878 3.643420 2.571857 2.856900 3.908269 15 H 2.852908 2.567499 3.641290 4.384898 3.904785 16 H 2.972511 3.367973 3.838402 3.803755 3.177198 17 H 3.805755 3.839159 3.370396 2.974881 3.179782 18 C 4.289762 3.119966 2.754209 3.849254 4.522463 19 H 4.630980 3.282779 2.747650 4.008481 4.869694 20 H 5.265075 4.173316 3.781674 4.745813 5.428622 21 C 3.848750 2.752965 3.120938 4.289584 4.521991 22 H 4.744286 3.779972 4.173926 5.264029 5.426936 23 H 4.009657 2.748467 3.285257 4.632531 4.870930 6 7 8 9 10 6 H 0.000000 7 H 2.647852 0.000000 8 O 2.821932 4.452452 0.000000 9 O 4.452290 2.822064 4.479078 0.000000 10 C 3.621956 2.438931 4.756007 3.238273 0.000000 11 C 2.436037 3.620066 3.235729 4.753469 2.708005 12 C 3.413364 3.914998 3.402830 4.218083 2.378734 13 C 3.915474 3.414339 4.219446 3.403610 1.378355 14 H 4.387801 2.543638 5.510617 2.956322 1.074224 15 H 2.540129 4.385707 2.952417 5.507720 3.771945 16 H 4.043023 4.779066 3.229999 4.627177 3.342316 17 H 4.780114 4.044361 4.629573 3.231673 2.128432 18 C 3.390632 2.714071 5.233089 4.516075 1.519257 19 H 3.393173 2.305909 5.631587 4.607689 2.149508 20 H 4.426863 3.688912 6.167962 5.282786 2.109511 21 C 2.713649 3.391368 4.515398 5.232978 2.556499 22 H 3.688607 4.427643 5.281019 6.166908 3.251787 23 H 2.307180 3.395591 4.608298 5.633280 3.311717 11 12 13 14 15 11 C 0.000000 12 C 1.378474 0.000000 13 C 2.378661 1.387802 0.000000 14 H 3.771747 3.345382 2.119414 0.000000 15 H 1.074255 2.119472 3.345393 4.827477 0.000000 16 H 2.128621 1.072000 2.133585 4.216784 2.438157 17 H 3.342344 2.133672 1.072030 2.437947 4.216957 18 C 2.556639 2.907531 2.507322 2.216543 3.528435 19 H 3.310322 3.823596 3.372120 2.496967 4.187343 20 H 3.253668 3.436313 2.943466 2.582791 4.195970 21 C 1.519356 2.506847 2.906974 3.528421 2.216567 22 H 2.109708 2.941460 3.433764 4.194372 2.583283 23 H 2.149463 3.372267 3.824184 4.188915 2.496523 16 17 18 19 20 16 H 0.000000 17 H 2.452191 0.000000 18 C 3.978060 3.463498 0.000000 19 H 4.890372 4.263292 1.081283 0.000000 20 H 4.455011 3.780325 1.084838 1.741169 0.000000 21 C 3.463075 3.977498 1.561207 2.196822 2.170405 22 H 3.778421 4.452152 2.170446 2.887478 2.263584 23 H 4.263356 4.891107 2.196712 2.342156 2.886027 21 22 23 21 C 0.000000 22 H 1.084793 0.000000 23 H 1.081304 1.741176 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 1.446107 1.148084 -0.223837 2 6 0 0.320397 0.690253 -1.071009 3 6 0 0.320691 -0.690076 -1.072122 4 6 0 1.445149 -1.149167 -0.224618 5 8 0 1.996109 -0.000819 0.343676 6 1 0 -0.066642 1.324264 -1.835503 7 1 0 -0.067551 -1.323588 -1.836328 8 8 0 1.868231 2.238847 0.003818 9 8 0 1.866388 -2.240231 0.003154 10 6 0 -1.233501 -1.353891 0.305640 11 6 0 -1.229606 1.354111 0.304800 12 6 0 -0.803332 0.693749 1.437232 13 6 0 -0.805083 -0.694052 1.437423 14 1 0 -1.076207 -2.413746 0.228682 15 1 0 -1.070470 2.413727 0.227905 16 1 0 -0.271279 1.225323 2.201125 17 1 0 -0.274583 -1.226866 2.201573 18 6 0 -2.375222 -0.779196 -0.515543 19 1 0 -2.346937 -1.169059 -1.523700 20 1 0 -3.297965 -1.130030 -0.065726 21 6 0 -2.374157 0.782009 -0.514435 22 1 0 -3.295403 1.133549 -0.062216 23 1 0 -2.347444 1.173097 -1.522182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2404205 0.9029125 0.6765041 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.5326858961 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000062 -0.001195 0.000027 Ang= 0.14 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.611256432 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0020 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 -0.000388649 -0.001759002 -0.002259450 2 6 -0.000436854 0.006321659 0.008215961 3 6 -0.000500006 -0.006242677 0.008513648 4 6 -0.000338761 0.001729446 -0.002225941 5 8 -0.000212248 0.000021756 0.000411485 6 1 0.000336634 -0.000416173 -0.001340694 7 1 0.000323671 0.000407971 -0.001351321 8 8 0.000235612 0.000874512 0.000474902 9 8 0.000243349 -0.000920232 0.000450107 10 6 -0.002307577 0.000897649 -0.010355992 11 6 -0.002398468 -0.000940100 -0.010149804 12 6 0.002842365 -0.005409701 0.002896249 13 6 0.002802027 0.005385953 0.002872618 14 1 0.000117452 0.000031266 0.000592531 15 1 0.000117110 -0.000032423 0.000619939 16 1 -0.000000108 0.000075275 0.000169948 17 1 -0.000012087 -0.000050774 0.000152383 18 6 0.000403680 0.000545793 0.001047558 19 1 -0.000451032 0.000119348 0.000163088 20 1 -0.000153736 0.000132587 -0.000007899 21 6 0.000374539 -0.000521954 0.000941060 22 1 -0.000133297 -0.000120643 0.000009211 23 1 -0.000463615 -0.000129536 0.000160410 ------------------------------------------------------------------- Cartesian Forces: Max 0.010355992 RMS 0.002850005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005829320 RMS 0.000947656 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -5.40D-04 DEPred=-2.42D-04 R= 2.23D+00 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 2.8338D+00 2.5006D-01 Trust test= 2.23D+00 RLast= 8.34D-02 DXMaxT set to 1.69D+00 ITU= 1 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- -0.08053 0.00535 0.00987 0.01186 0.01232 Eigenvalues --- 0.01713 0.01994 0.02132 0.02857 0.03153 Eigenvalues --- 0.03406 0.03782 0.03801 0.04060 0.04265 Eigenvalues --- 0.04683 0.05003 0.05018 0.05373 0.05623 Eigenvalues --- 0.07246 0.07456 0.07472 0.07930 0.08378 Eigenvalues --- 0.08672 0.09007 0.10195 0.11129 0.12287 Eigenvalues --- 0.14063 0.14407 0.15353 0.15433 0.17908 Eigenvalues --- 0.19923 0.20403 0.22848 0.24694 0.24998 Eigenvalues --- 0.25852 0.28268 0.30773 0.30854 0.33412 Eigenvalues --- 0.34720 0.35324 0.35325 0.35383 0.35861 Eigenvalues --- 0.36687 0.36704 0.36876 0.36877 0.37875 Eigenvalues --- 0.41987 0.45786 0.45834 0.49454 0.53687 Eigenvalues --- 0.55823 1.12162 1.13049 Use linear search instead of GDIIS. RFO step: Lambda=-8.17025391D-02 EMin=-8.05267069D-02 I= 1 Eig= -8.05D-02 Dot1= -5.87D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.87D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.35D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.02964330 RMS(Int)= 0.01106967 Iteration 2 RMS(Cart)= 0.01755753 RMS(Int)= 0.00056269 Iteration 3 RMS(Cart)= 0.00005241 RMS(Int)= 0.00056144 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00056144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79943 -0.00042 0.00000 0.01128 0.01156 2.81099 R2 2.63517 -0.00002 0.00000 0.00193 0.00115 2.63632 R3 2.25169 0.00085 0.00000 0.00851 0.00851 2.26020 R4 2.60845 0.00311 0.00000 0.07191 0.07300 2.68145 R5 2.01433 -0.00008 0.00000 -0.01461 -0.01461 1.99971 R6 4.11252 -0.00569 0.00000 -0.29656 -0.29649 3.81603 R7 2.79873 -0.00037 0.00000 0.01171 0.01199 2.81072 R8 2.01420 -0.00007 0.00000 -0.01285 -0.01285 2.00135 R9 4.12046 -0.00583 0.00000 -0.30194 -0.30192 3.81854 R10 2.63562 -0.00001 0.00000 0.00286 0.00208 2.63770 R11 2.25166 0.00090 0.00000 0.00861 0.00861 2.26028 R12 2.60471 0.00400 0.00000 0.08963 0.08985 2.69456 R13 2.02999 -0.00011 0.00000 -0.00315 -0.00315 2.02684 R14 2.87098 0.00019 0.00000 0.01627 0.01604 2.88702 R15 2.60494 0.00405 0.00000 0.08897 0.08918 2.69412 R16 2.03005 -0.00012 0.00000 -0.00311 -0.00311 2.02694 R17 2.87117 0.00018 0.00000 0.01612 0.01590 2.88707 R18 2.62256 -0.00414 0.00000 -0.05867 -0.05820 2.56436 R19 2.02579 0.00007 0.00000 0.00291 0.00291 2.02870 R20 2.02584 0.00005 0.00000 0.00337 0.00337 2.02921 R21 2.04333 0.00010 0.00000 -0.00267 -0.00267 2.04066 R22 2.05005 0.00001 0.00000 0.00632 0.00632 2.05637 R23 2.95025 -0.00105 0.00000 0.04927 0.04866 2.99891 R24 2.04996 0.00002 0.00000 0.00786 0.00786 2.05782 R25 2.04337 0.00011 0.00000 -0.00397 -0.00397 2.03940 A1 1.85233 0.00023 0.00000 0.00474 0.00490 1.85723 A2 2.29346 -0.00027 0.00000 0.00395 0.00342 2.29688 A3 2.13735 0.00003 0.00000 -0.00913 -0.00964 2.12771 A4 1.88531 -0.00044 0.00000 -0.01158 -0.01218 1.87313 A5 2.09699 0.00008 0.00000 -0.01398 -0.01643 2.08056 A6 1.65632 0.00088 0.00000 0.05289 0.05262 1.70893 A7 2.20718 -0.00002 0.00000 -0.01432 -0.01556 2.19162 A8 1.88148 -0.00009 0.00000 0.01219 0.01227 1.89375 A9 1.58416 0.00012 0.00000 0.02395 0.02455 1.60871 A10 1.88565 -0.00044 0.00000 -0.01366 -0.01429 1.87136 A11 2.20789 -0.00003 0.00000 -0.01423 -0.01550 2.19239 A12 1.87945 -0.00004 0.00000 0.01429 0.01442 1.89387 A13 2.09740 0.00009 0.00000 -0.01173 -0.01416 2.08323 A14 1.65612 0.00086 0.00000 0.05180 0.05154 1.70767 A15 1.58326 0.00011 0.00000 0.02326 0.02383 1.60709 A16 1.85237 0.00021 0.00000 0.00561 0.00584 1.85821 A17 2.29381 -0.00027 0.00000 0.00207 0.00162 2.29543 A18 2.13695 0.00006 0.00000 -0.00806 -0.00850 2.12845 A19 1.93556 0.00037 0.00000 0.00529 0.00450 1.94006 A20 1.72293 0.00041 0.00000 0.03531 0.03554 1.75847 A21 1.72210 0.00001 0.00000 0.02218 0.02210 1.74420 A22 1.64984 0.00040 0.00000 0.02751 0.02842 1.67826 A23 2.07787 -0.00017 0.00000 -0.00957 -0.01065 2.06722 A24 2.09015 -0.00032 0.00000 -0.02639 -0.02816 2.06199 A25 2.03145 0.00013 0.00000 -0.00085 -0.00235 2.02910 A26 1.72437 0.00039 0.00000 0.03474 0.03498 1.75935 A27 1.72150 0.00003 0.00000 0.02348 0.02338 1.74488 A28 1.65168 0.00039 0.00000 0.02719 0.02812 1.67980 A29 2.07775 -0.00017 0.00000 -0.01051 -0.01159 2.06617 A30 2.08924 -0.00031 0.00000 -0.02611 -0.02790 2.06134 A31 2.03131 0.00013 0.00000 -0.00057 -0.00210 2.02921 A32 2.07006 -0.00014 0.00000 -0.00754 -0.00867 2.06139 A33 2.09593 0.00007 0.00000 0.00573 0.00610 2.10203 A34 2.09024 0.00004 0.00000 -0.00408 -0.00368 2.08656 A35 2.07030 -0.00013 0.00000 -0.00711 -0.00823 2.06207 A36 2.09575 0.00007 0.00000 0.00693 0.00729 2.10304 A37 2.09034 0.00002 0.00000 -0.00570 -0.00530 2.08504 A38 1.92614 0.00032 0.00000 -0.00647 -0.00614 1.92000 A39 1.86791 0.00005 0.00000 -0.00574 -0.00541 1.86250 A40 1.95776 0.00001 0.00000 -0.01293 -0.01379 1.94397 A41 1.86737 -0.00009 0.00000 -0.02424 -0.02471 1.84266 A42 1.94035 -0.00034 0.00000 0.01356 0.01384 1.95419 A43 1.90042 0.00006 0.00000 0.03525 0.03534 1.93575 A44 1.95783 -0.00001 0.00000 -0.01269 -0.01353 1.94429 A45 1.86810 0.00003 0.00000 -0.00485 -0.00452 1.86357 A46 1.92593 0.00035 0.00000 -0.00671 -0.00639 1.91955 A47 1.90052 0.00007 0.00000 0.03394 0.03402 1.93453 A48 1.94018 -0.00034 0.00000 0.01349 0.01377 1.95394 A49 1.86741 -0.00009 0.00000 -0.02372 -0.02416 1.84325 D1 -0.09256 -0.00022 0.00000 -0.03254 -0.03224 -0.12480 D2 -2.81065 0.00060 0.00000 0.05534 0.05484 -2.75581 D3 1.83639 -0.00007 0.00000 -0.00186 -0.00167 1.83472 D4 3.06021 0.00005 0.00000 0.01319 0.01356 3.07378 D5 0.34212 0.00087 0.00000 0.10107 0.10065 0.44277 D6 -1.29403 0.00020 0.00000 0.04387 0.04413 -1.24989 D7 0.15425 0.00044 0.00000 0.05542 0.05539 0.20964 D8 -2.99728 0.00020 0.00000 0.01486 0.01514 -2.98215 D9 0.00123 -0.00001 0.00000 0.00068 0.00069 0.00192 D10 -2.68615 0.00087 0.00000 0.09519 0.09470 -2.59145 D11 1.77126 0.00077 0.00000 0.05913 0.05870 1.82996 D12 2.68515 -0.00087 0.00000 -0.09414 -0.09366 2.59149 D13 -0.00222 0.00001 0.00000 0.00038 0.00034 -0.00188 D14 -1.82800 -0.00009 0.00000 -0.03569 -0.03566 -1.86365 D15 -1.76969 -0.00078 0.00000 -0.05900 -0.05857 -1.82826 D16 1.82612 0.00009 0.00000 0.03552 0.03543 1.86155 D17 0.00034 -0.00001 0.00000 -0.00055 -0.00056 -0.00022 D18 -0.95366 0.00015 0.00000 -0.02359 -0.02422 -0.97788 D19 1.16450 0.00008 0.00000 -0.01871 -0.01896 1.14554 D20 -3.06619 0.00030 0.00000 -0.00947 -0.00996 -3.07615 D21 0.97858 -0.00002 0.00000 -0.01353 -0.01361 0.96497 D22 3.09674 -0.00008 0.00000 -0.00866 -0.00836 3.08839 D23 -1.13394 0.00014 0.00000 0.00058 0.00064 -1.13330 D24 -3.05416 -0.00001 0.00000 -0.01556 -0.01614 -3.07030 D25 -0.93600 -0.00008 0.00000 -0.01069 -0.01089 -0.94689 D26 1.11650 0.00015 0.00000 -0.00145 -0.00189 1.11461 D27 0.09053 0.00023 0.00000 0.03141 0.03107 0.12161 D28 -3.06213 -0.00002 0.00000 -0.00844 -0.00879 -3.07092 D29 2.81191 -0.00061 0.00000 -0.05675 -0.05636 2.75555 D30 -0.34075 -0.00085 0.00000 -0.09659 -0.09623 -0.43698 D31 -1.83624 0.00004 0.00000 -0.00067 -0.00081 -1.83705 D32 1.29428 -0.00021 0.00000 -0.04052 -0.04068 1.25361 D33 -0.97900 0.00002 0.00000 0.01489 0.01493 -0.96407 D34 -3.09707 0.00008 0.00000 0.00926 0.00896 -3.08811 D35 1.13377 -0.00014 0.00000 0.00051 0.00046 1.13423 D36 0.95310 -0.00014 0.00000 0.02262 0.02325 0.97636 D37 -1.16496 -0.00008 0.00000 0.01699 0.01728 -1.14768 D38 3.06588 -0.00030 0.00000 0.00824 0.00878 3.07467 D39 3.05390 0.00002 0.00000 0.01664 0.01715 3.07105 D40 0.93584 0.00008 0.00000 0.01101 0.01117 0.94701 D41 -1.11650 -0.00014 0.00000 0.00227 0.00268 -1.11383 D42 -0.15352 -0.00044 0.00000 -0.05509 -0.05508 -0.20860 D43 2.99790 -0.00022 0.00000 -0.01976 -0.01997 2.97793 D44 1.12002 -0.00013 0.00000 -0.03652 -0.03664 1.08338 D45 -1.77450 0.00002 0.00000 -0.00903 -0.00902 -1.78351 D46 2.95344 0.00008 0.00000 0.00857 0.00815 2.96159 D47 0.05892 0.00022 0.00000 0.03606 0.03578 0.09470 D48 -0.63143 -0.00077 0.00000 -0.08365 -0.08334 -0.71477 D49 2.75724 -0.00063 0.00000 -0.05616 -0.05572 2.70152 D50 0.97368 -0.00008 0.00000 0.02738 0.02759 1.00127 D51 2.99966 0.00000 0.00000 -0.00802 -0.00763 2.99203 D52 -1.20028 0.00011 0.00000 0.02401 0.02414 -1.17614 D53 2.76670 0.00057 0.00000 0.07980 0.07931 2.84601 D54 -1.49051 0.00066 0.00000 0.04439 0.04409 -1.44642 D55 0.59274 0.00077 0.00000 0.07642 0.07586 0.66860 D56 -0.80675 -0.00033 0.00000 -0.01198 -0.01207 -0.81882 D57 1.21923 -0.00024 0.00000 -0.04739 -0.04730 1.17193 D58 -2.98071 -0.00013 0.00000 -0.01535 -0.01552 -2.99624 D59 -1.12090 0.00014 0.00000 0.03706 0.03711 -1.08378 D60 1.77282 0.00001 0.00000 0.00986 0.00981 1.78263 D61 -2.95445 -0.00008 0.00000 -0.00894 -0.00852 -2.96296 D62 -0.06073 -0.00021 0.00000 -0.03614 -0.03582 -0.09655 D63 0.63336 0.00076 0.00000 0.08344 0.08313 0.71649 D64 -2.75611 0.00062 0.00000 0.05624 0.05583 -2.70028 D65 1.19878 -0.00012 0.00000 -0.02467 -0.02478 1.17400 D66 -3.00087 -0.00002 0.00000 0.00647 0.00610 -2.99478 D67 -0.97485 0.00007 0.00000 -0.02794 -0.02814 -1.00298 D68 -0.59684 -0.00074 0.00000 -0.07618 -0.07565 -0.67248 D69 1.48669 -0.00064 0.00000 -0.04504 -0.04477 1.44192 D70 -2.77047 -0.00055 0.00000 -0.07945 -0.07900 -2.84947 D71 2.97947 0.00015 0.00000 0.01606 0.01626 2.99572 D72 -1.22019 0.00025 0.00000 0.04720 0.04713 -1.17306 D73 0.80584 0.00034 0.00000 0.01279 0.01290 0.81874 D74 -0.00051 0.00001 0.00000 0.00008 0.00007 -0.00043 D75 2.89480 -0.00013 0.00000 -0.02549 -0.02542 2.86937 D76 -2.89505 0.00013 0.00000 0.02575 0.02569 -2.86936 D77 0.00025 0.00000 0.00000 0.00018 0.00019 0.00045 D78 0.00244 -0.00002 0.00000 -0.00027 -0.00027 0.00217 D79 -2.06199 -0.00009 0.00000 -0.00850 -0.00828 -2.07027 D80 2.16817 0.00017 0.00000 -0.00833 -0.00842 2.15975 D81 -2.16363 -0.00019 0.00000 0.00760 0.00769 -2.15594 D82 2.05512 -0.00027 0.00000 -0.00063 -0.00032 2.05480 D83 0.00209 0.00000 0.00000 -0.00046 -0.00046 0.00163 D84 2.06653 0.00009 0.00000 0.00755 0.00732 2.07385 D85 0.00210 0.00001 0.00000 -0.00068 -0.00069 0.00141 D86 -2.05093 0.00028 0.00000 -0.00051 -0.00083 -2.05176 Item Value Threshold Converged? Maximum Force 0.005829 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.167151 0.001800 NO RMS Displacement 0.035227 0.001200 NO Predicted change in Energy=-2.034004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.731737 1.128485 -2.027095 2 6 0 0.321610 0.689451 -1.849641 3 6 0 0.318718 -0.729484 -1.841639 4 6 0 1.728013 -1.173677 -2.011484 5 8 0 2.515668 -0.022957 -1.950367 6 1 0 -0.460063 1.304578 -2.210752 7 1 0 -0.466345 -1.346617 -2.194422 8 8 0 2.215143 2.215101 -2.154045 9 8 0 2.207295 -2.263338 -2.127896 10 6 0 0.058321 -1.359763 0.060494 11 6 0 0.063562 1.341554 0.044024 12 6 0 1.134160 0.671679 0.705551 13 6 0 1.131561 -0.685298 0.713525 14 1 0 0.133678 -2.419882 -0.083877 15 1 0 0.142869 2.399861 -0.111499 16 1 0 2.033307 1.200922 0.958381 17 1 0 2.029567 -1.213686 0.973255 18 6 0 -1.352952 -0.798941 0.227199 19 1 0 -2.004128 -1.205283 -0.532394 20 1 0 -1.732205 -1.181822 1.172562 21 6 0 -1.349564 0.787991 0.219314 22 1 0 -1.726270 1.180902 1.162462 23 1 0 -1.999924 1.189051 -0.542833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487514 0.000000 3 C 2.341595 1.418961 0.000000 4 C 2.302218 2.339959 1.487369 0.000000 5 O 1.395083 2.309018 2.310323 1.395813 0.000000 6 H 2.206519 1.058203 2.209106 3.311967 3.268811 7 H 3.314467 2.210276 1.059071 2.208750 3.271703 8 O 1.196048 2.450660 3.516334 3.426578 2.267312 9 O 3.426483 3.514569 2.449771 1.196087 2.268462 10 C 3.653728 2.813755 2.020685 2.667507 3.445166 11 C 2.667909 2.019355 2.812477 3.649917 3.442718 12 C 2.834277 2.681336 3.019334 3.337705 3.073269 13 C 3.340811 3.019234 2.681702 2.831950 3.074210 14 H 4.349804 3.580670 2.445692 2.794744 3.860429 15 H 2.794710 2.445115 3.580098 4.346584 3.857675 16 H 3.001542 3.328137 3.808726 3.814711 3.192391 17 H 3.817927 3.808909 3.329427 3.000200 3.194009 18 C 4.279266 3.054952 2.660713 3.826809 4.506680 19 H 4.651591 3.276312 2.708528 4.014671 4.882326 20 H 5.251116 4.105305 3.673731 4.702268 5.398155 21 C 3.828408 2.661411 3.055065 4.277392 4.506126 22 H 4.704661 3.675337 4.105626 5.248813 5.397501 23 H 4.016465 2.710510 3.277769 4.651551 4.882692 6 7 8 9 10 6 H 0.000000 7 H 2.651252 0.000000 8 O 2.826481 4.458457 0.000000 9 O 4.455523 2.827216 4.478523 0.000000 10 C 3.539208 2.315187 4.726068 3.197435 0.000000 11 C 2.315074 3.538036 3.197482 4.723142 2.701372 12 C 3.383331 3.878785 3.424612 4.218337 2.387527 13 C 3.878694 3.383311 4.220121 3.423607 1.425902 14 H 4.329864 2.442606 5.486452 2.915888 1.072555 15 H 2.443365 4.329642 2.915553 5.483898 3.764505 16 H 4.033738 4.762182 3.278539 4.642895 3.356170 17 H 4.762122 4.035024 4.644462 3.278795 2.177219 18 C 3.341503 2.636335 5.242716 4.512902 1.527744 19 H 3.391228 2.268720 5.668424 4.626142 2.151529 20 H 4.387179 3.600852 6.179560 5.251891 2.115264 21 C 2.638806 3.341070 4.514047 5.241303 2.572977 22 H 3.605156 4.386847 5.253905 6.177554 3.294552 23 H 2.272987 3.392524 4.627696 5.668518 3.331190 11 12 13 14 15 11 C 0.000000 12 C 1.425668 0.000000 13 C 2.386835 1.357003 0.000000 14 H 3.764263 3.343936 2.154159 0.000000 15 H 1.072609 2.153333 3.343110 4.819831 0.000000 16 H 2.176171 1.073540 2.104977 4.219611 2.481100 17 H 3.355279 2.104286 1.073811 2.483311 4.218299 18 C 2.573283 2.928697 2.534212 2.221325 3.547468 19 H 3.330763 3.860615 3.413978 2.499326 4.217086 20 H 3.296332 3.445230 2.942517 2.567674 4.241835 21 C 1.527771 2.533543 2.927594 3.547166 2.221468 22 H 2.116651 2.941111 3.442593 4.240096 2.569537 23 H 2.150729 3.413007 3.859769 4.217499 2.498734 16 17 18 19 20 16 H 0.000000 17 H 2.414657 0.000000 18 C 4.000104 3.488560 0.000000 19 H 4.930834 4.305549 1.079873 0.000000 20 H 4.461213 3.767183 1.088183 1.726663 0.000000 21 C 3.487198 3.999209 1.586956 2.228601 2.221544 22 H 3.765165 4.458269 2.221230 2.940004 2.362753 23 H 4.303573 4.930362 2.227922 2.394361 2.938587 21 22 23 21 C 0.000000 22 H 1.088951 0.000000 23 H 1.079206 1.727132 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 1.433866 1.149702 -0.245161 2 6 0 0.240344 0.708919 -1.015817 3 6 0 0.238113 -0.710040 -1.016264 4 6 0 1.429303 -1.152511 -0.243250 5 8 0 1.989835 -0.001606 0.313091 6 1 0 -0.129395 1.325304 -1.792449 7 1 0 -0.135121 -1.325941 -1.792791 8 8 0 1.882082 2.237228 -0.028547 9 8 0 1.875452 -2.241290 -0.028453 10 6 0 -1.180351 -1.349743 0.272885 11 6 0 -1.175515 1.351625 0.272619 12 6 0 -0.776904 0.679210 1.464885 13 6 0 -0.779115 -0.677791 1.464810 14 1 0 -1.026064 -2.409098 0.207038 15 1 0 -1.018691 2.410727 0.207812 16 1 0 -0.251715 1.207782 2.237721 17 1 0 -0.255411 -1.206872 2.238682 18 6 0 -2.371463 -0.790631 -0.503419 19 1 0 -2.381649 -1.193678 -1.505205 20 1 0 -3.267748 -1.178352 -0.023327 21 6 0 -2.369535 0.796323 -0.502004 22 1 0 -3.265246 1.184397 -0.019391 23 1 0 -2.380370 1.200681 -1.502535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2436832 0.9156032 0.6812445 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.6699657412 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.07D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000097 -0.006857 0.000369 Ang= 0.79 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.624655869 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0024 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 0.003724995 0.003236207 -0.002288180 2 6 0.003739036 0.023476276 0.039585218 3 6 0.003872177 -0.022875612 0.039967513 4 6 0.003611574 -0.003586963 -0.003379601 5 8 -0.003991726 -0.000545107 -0.003685748 6 1 -0.003984879 0.001197638 -0.012470359 7 1 -0.003252574 -0.000942829 -0.012357566 8 8 -0.004746282 -0.006006069 0.000812242 9 8 -0.004419545 0.006219036 0.001123376 10 6 0.003129442 0.020269759 -0.040408431 11 6 0.002902414 -0.020398519 -0.039956562 12 6 0.002168303 -0.009368951 0.002047453 13 6 0.002435628 0.009229159 0.002210616 14 1 -0.000131465 -0.001787429 0.002991485 15 1 -0.000227164 0.001797175 0.002900320 16 1 -0.003210468 0.001958180 0.002544946 17 1 -0.003461087 -0.002015619 0.002468162 18 6 0.001425602 0.004799383 0.011398532 19 1 -0.000263089 0.002609538 -0.002974085 20 1 -0.000169268 0.006752381 0.000574786 21 6 0.001368781 -0.004802448 0.012016061 22 1 0.000103595 -0.006749473 0.000119411 23 1 -0.000623999 -0.002465713 -0.003239589 ------------------------------------------------------------------- Cartesian Forces: Max 0.040408431 RMS 0.011796965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025981022 RMS 0.004145105 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 ITU= 0 1 1 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.07991 0.00544 0.00968 0.01037 0.01313 Eigenvalues --- 0.01413 0.02005 0.02149 0.02891 0.03054 Eigenvalues --- 0.03427 0.03690 0.03892 0.04085 0.04474 Eigenvalues --- 0.04671 0.04953 0.05036 0.05351 0.05634 Eigenvalues --- 0.06954 0.07177 0.07214 0.07891 0.08214 Eigenvalues --- 0.08288 0.08640 0.09855 0.10917 0.12159 Eigenvalues --- 0.13738 0.14385 0.15097 0.15425 0.17395 Eigenvalues --- 0.19845 0.20539 0.22425 0.23846 0.24955 Eigenvalues --- 0.25500 0.28209 0.30503 0.30747 0.33161 Eigenvalues --- 0.34519 0.35324 0.35325 0.35364 0.35791 Eigenvalues --- 0.36687 0.36702 0.36876 0.36877 0.37874 Eigenvalues --- 0.41787 0.45348 0.45751 0.49436 0.53232 Eigenvalues --- 0.55603 1.12092 1.12358 RFO step: Lambda=-1.02526455D-01 EMin=-7.99071909D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04646139 RMS(Int)= 0.03922613 Iteration 2 RMS(Cart)= 0.03754905 RMS(Int)= 0.01606909 Iteration 3 RMS(Cart)= 0.02610073 RMS(Int)= 0.00105178 Iteration 4 RMS(Cart)= 0.00011700 RMS(Int)= 0.00104757 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00104757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81099 -0.00359 0.00000 -0.02636 -0.02610 2.78490 R2 2.63632 0.00008 0.00000 -0.00503 -0.00561 2.63071 R3 2.26020 -0.00746 0.00000 -0.02083 -0.02083 2.23938 R4 2.68145 0.00976 0.00000 0.15729 0.15535 2.83679 R5 1.99971 0.00790 0.00000 0.06416 0.06416 2.06388 R6 3.81603 -0.02598 0.00000 -0.54892 -0.54981 3.26622 R7 2.81072 -0.00340 0.00000 -0.02567 -0.02552 2.78520 R8 2.00135 0.00708 0.00000 0.05820 0.05820 2.05955 R9 3.81854 -0.02586 0.00000 -0.55593 -0.55670 3.26185 R10 2.63770 -0.00048 0.00000 -0.00879 -0.00943 2.62828 R11 2.26028 -0.00755 0.00000 -0.02124 -0.02124 2.23904 R12 2.69456 -0.00071 0.00000 0.06112 0.06184 2.75640 R13 2.02684 0.00135 0.00000 0.01281 0.01281 2.03965 R14 2.88702 -0.00121 0.00000 -0.00993 -0.00950 2.87752 R15 2.69412 -0.00045 0.00000 0.06173 0.06241 2.75653 R16 2.02694 0.00134 0.00000 0.01277 0.01277 2.03971 R17 2.88707 -0.00132 0.00000 -0.01087 -0.01052 2.87655 R18 2.56436 -0.01142 0.00000 -0.15051 -0.14892 2.41544 R19 2.02870 -0.00112 0.00000 -0.01078 -0.01078 2.01792 R20 2.02921 -0.00131 0.00000 -0.01215 -0.01215 2.01706 R21 2.04066 0.00127 0.00000 0.00692 0.00692 2.04758 R22 2.05637 -0.00182 0.00000 -0.01758 -0.01758 2.03879 R23 2.99891 -0.01797 0.00000 -0.18167 -0.18058 2.81833 R24 2.05782 -0.00237 0.00000 -0.02211 -0.02211 2.03571 R25 2.03940 0.00175 0.00000 0.01090 0.01090 2.05031 A1 1.85723 -0.00039 0.00000 0.00662 0.00675 1.86398 A2 2.29688 -0.00195 0.00000 -0.02267 -0.02340 2.27348 A3 2.12771 0.00241 0.00000 0.01875 0.01802 2.14572 A4 1.87313 -0.00097 0.00000 -0.02220 -0.02225 1.85088 A5 2.08056 0.00012 0.00000 -0.00667 -0.01132 2.06925 A6 1.70893 0.00260 0.00000 0.04092 0.04127 1.75021 A7 2.19162 -0.00159 0.00000 -0.02918 -0.03074 2.16088 A8 1.89375 -0.00127 0.00000 -0.00567 -0.00678 1.88697 A9 1.60871 0.00318 0.00000 0.06939 0.07056 1.67927 A10 1.87136 -0.00057 0.00000 -0.01671 -0.01688 1.85448 A11 2.19239 -0.00168 0.00000 -0.03019 -0.03180 2.16059 A12 1.89387 -0.00149 0.00000 -0.00740 -0.00849 1.88538 A13 2.08323 -0.00016 0.00000 -0.01204 -0.01670 2.06653 A14 1.70767 0.00263 0.00000 0.04147 0.04185 1.74952 A15 1.60709 0.00333 0.00000 0.07192 0.07320 1.68028 A16 1.85821 -0.00057 0.00000 0.00383 0.00391 1.86212 A17 2.29543 -0.00148 0.00000 -0.01749 -0.01800 2.27742 A18 2.12845 0.00210 0.00000 0.01571 0.01519 2.14364 A19 1.94006 0.00261 0.00000 0.03274 0.03271 1.97277 A20 1.75847 0.00181 0.00000 0.03400 0.03529 1.79377 A21 1.74420 -0.00026 0.00000 0.00297 0.00255 1.74675 A22 1.67826 0.00342 0.00000 0.07214 0.07311 1.75137 A23 2.06722 -0.00079 0.00000 -0.01798 -0.01889 2.04834 A24 2.06199 -0.00195 0.00000 -0.02355 -0.02837 2.03362 A25 2.02910 0.00017 0.00000 -0.01510 -0.01650 2.01260 A26 1.75935 0.00172 0.00000 0.03102 0.03229 1.79163 A27 1.74488 -0.00024 0.00000 0.00483 0.00445 1.74933 A28 1.67980 0.00340 0.00000 0.07041 0.07131 1.75111 A29 2.06617 -0.00070 0.00000 -0.01649 -0.01734 2.04882 A30 2.06134 -0.00194 0.00000 -0.02276 -0.02738 2.03396 A31 2.02921 0.00011 0.00000 -0.01624 -0.01755 2.01166 A32 2.06139 -0.00097 0.00000 -0.03002 -0.03006 2.03133 A33 2.10203 -0.00142 0.00000 -0.02199 -0.02228 2.07975 A34 2.08656 0.00266 0.00000 0.05990 0.06010 2.14666 A35 2.06207 -0.00103 0.00000 -0.03233 -0.03231 2.02976 A36 2.10304 -0.00162 0.00000 -0.02429 -0.02463 2.07841 A37 2.08504 0.00291 0.00000 0.06421 0.06443 2.14947 A38 1.92000 0.00031 0.00000 -0.00003 -0.00112 1.91888 A39 1.86250 0.00312 0.00000 0.06089 0.06081 1.92331 A40 1.94397 0.00046 0.00000 -0.00865 -0.00933 1.93464 A41 1.84266 0.00195 0.00000 0.04792 0.04598 1.88864 A42 1.95419 -0.00213 0.00000 -0.04504 -0.04508 1.90912 A43 1.93575 -0.00341 0.00000 -0.04749 -0.04737 1.88838 A44 1.94429 0.00035 0.00000 -0.01050 -0.01128 1.93301 A45 1.86357 0.00303 0.00000 0.05849 0.05838 1.92196 A46 1.91955 0.00038 0.00000 0.00163 0.00055 1.92010 A47 1.93453 -0.00327 0.00000 -0.04436 -0.04416 1.89037 A48 1.95394 -0.00209 0.00000 -0.04438 -0.04436 1.90959 A49 1.84325 0.00190 0.00000 0.04660 0.04474 1.88799 D1 -0.12480 0.00046 0.00000 0.01403 0.01425 -0.11055 D2 -2.75581 0.00507 0.00000 0.12099 0.12043 -2.63538 D3 1.83472 -0.00017 0.00000 0.01784 0.01639 1.85111 D4 3.07378 -0.00107 0.00000 -0.04289 -0.04204 3.03173 D5 0.44277 0.00355 0.00000 0.06408 0.06413 0.50690 D6 -1.24989 -0.00169 0.00000 -0.03908 -0.03990 -1.28979 D7 0.20964 -0.00021 0.00000 -0.01511 -0.01606 0.19358 D8 -2.98215 0.00097 0.00000 0.03341 0.03350 -2.94865 D9 0.00192 -0.00007 0.00000 -0.00202 -0.00204 -0.00012 D10 -2.59145 0.00434 0.00000 0.10872 0.10756 -2.48389 D11 1.82996 0.00205 0.00000 0.03470 0.03452 1.86448 D12 2.59149 -0.00441 0.00000 -0.10908 -0.10786 2.48363 D13 -0.00188 0.00000 0.00000 0.00166 0.00174 -0.00014 D14 -1.86365 -0.00228 0.00000 -0.07236 -0.07130 -1.93495 D15 -1.82826 -0.00207 0.00000 -0.03649 -0.03633 -1.86459 D16 1.86155 0.00234 0.00000 0.07425 0.07327 1.93483 D17 -0.00022 0.00005 0.00000 0.00023 0.00023 0.00001 D18 -0.97788 0.00108 0.00000 0.02933 0.02963 -0.94825 D19 1.14554 0.00080 0.00000 0.02338 0.02340 1.16894 D20 -3.07615 0.00173 0.00000 0.02572 0.02613 -3.05002 D21 0.96497 0.00074 0.00000 0.02045 0.02041 0.98538 D22 3.08839 0.00047 0.00000 0.01449 0.01418 3.10257 D23 -1.13330 0.00140 0.00000 0.01683 0.01691 -1.11639 D24 -3.07030 0.00005 0.00000 0.01842 0.01783 -3.05247 D25 -0.94689 -0.00022 0.00000 0.01247 0.01160 -0.93529 D26 1.11461 0.00071 0.00000 0.01481 0.01433 1.12894 D27 0.12161 -0.00032 0.00000 -0.01059 -0.01081 0.11079 D28 -3.07092 0.00089 0.00000 0.03759 0.03685 -3.03407 D29 2.75555 -0.00495 0.00000 -0.11973 -0.11900 2.63655 D30 -0.43698 -0.00375 0.00000 -0.07155 -0.07133 -0.50831 D31 -1.83705 0.00043 0.00000 -0.01419 -0.01295 -1.85000 D32 1.25361 0.00163 0.00000 0.03399 0.03472 1.28832 D33 -0.96407 -0.00094 0.00000 -0.02238 -0.02241 -0.98648 D34 -3.08811 -0.00059 0.00000 -0.01514 -0.01481 -3.10292 D35 1.13423 -0.00159 0.00000 -0.01858 -0.01848 1.11575 D36 0.97636 -0.00090 0.00000 -0.02555 -0.02604 0.95032 D37 -1.14768 -0.00055 0.00000 -0.01831 -0.01844 -1.16612 D38 3.07467 -0.00154 0.00000 -0.02175 -0.02212 3.05255 D39 3.07105 -0.00014 0.00000 -0.01980 -0.01923 3.05182 D40 0.94701 0.00021 0.00000 -0.01257 -0.01163 0.93539 D41 -1.11383 -0.00079 0.00000 -0.01601 -0.01531 -1.12913 D42 -0.20860 0.00021 0.00000 0.01436 0.01519 -0.19341 D43 2.97793 -0.00074 0.00000 -0.02700 -0.02679 2.95114 D44 1.08338 0.00099 0.00000 0.00155 0.00274 1.08612 D45 -1.78351 -0.00054 0.00000 -0.03949 -0.03880 -1.82232 D46 2.96159 0.00152 0.00000 0.01979 0.02046 2.98206 D47 0.09470 -0.00001 0.00000 -0.02124 -0.02109 0.07361 D48 -0.71477 -0.00349 0.00000 -0.09609 -0.09451 -0.80928 D49 2.70152 -0.00503 0.00000 -0.13713 -0.13606 2.56546 D50 1.00127 -0.00201 0.00000 -0.04135 -0.04204 0.95924 D51 2.99203 0.00209 0.00000 0.04725 0.04749 3.03952 D52 -1.17614 0.00018 0.00000 0.02295 0.02241 -1.15373 D53 2.84601 0.00159 0.00000 0.03431 0.03339 2.87940 D54 -1.44642 0.00569 0.00000 0.12291 0.12292 -1.32350 D55 0.66860 0.00377 0.00000 0.09862 0.09784 0.76643 D56 -0.81882 -0.00359 0.00000 -0.07986 -0.07985 -0.89868 D57 1.17193 0.00050 0.00000 0.00874 0.00968 1.18161 D58 -2.99624 -0.00141 0.00000 -0.01556 -0.01540 -3.01164 D59 -1.08378 -0.00095 0.00000 0.00016 -0.00096 -1.08474 D60 1.78263 0.00057 0.00000 0.04163 0.04106 1.82369 D61 -2.96296 -0.00147 0.00000 -0.01895 -0.01968 -2.98264 D62 -0.09655 0.00004 0.00000 0.02252 0.02234 -0.07420 D63 0.71649 0.00345 0.00000 0.09421 0.09272 0.80921 D64 -2.70028 0.00496 0.00000 0.13568 0.13474 -2.56554 D65 1.17400 -0.00019 0.00000 -0.02412 -0.02354 1.15046 D66 -2.99478 -0.00205 0.00000 -0.04721 -0.04745 -3.04223 D67 -1.00298 0.00198 0.00000 0.03944 0.04016 -0.96283 D68 -0.67248 -0.00366 0.00000 -0.09547 -0.09468 -0.76716 D69 1.44192 -0.00552 0.00000 -0.11856 -0.11859 1.32333 D70 -2.84947 -0.00149 0.00000 -0.03191 -0.03098 -2.88045 D71 2.99572 0.00139 0.00000 0.01534 0.01517 3.01090 D72 -1.17306 -0.00047 0.00000 -0.00775 -0.00874 -1.18179 D73 0.81874 0.00356 0.00000 0.07890 0.07887 0.89761 D74 -0.00043 0.00004 0.00000 0.00111 0.00118 0.00075 D75 2.86937 0.00083 0.00000 0.02759 0.02939 2.89876 D76 -2.86936 -0.00081 0.00000 -0.02686 -0.02854 -2.89790 D77 0.00045 -0.00002 0.00000 -0.00037 -0.00033 0.00011 D78 0.00217 -0.00003 0.00000 -0.00142 -0.00142 0.00075 D79 -2.07027 -0.00191 0.00000 -0.03891 -0.03830 -2.10857 D80 2.15975 -0.00081 0.00000 -0.03990 -0.03950 2.12024 D81 -2.15594 0.00079 0.00000 0.03834 0.03798 -2.11797 D82 2.05480 -0.00109 0.00000 0.00085 0.00109 2.05589 D83 0.00163 0.00001 0.00000 -0.00014 -0.00011 0.00152 D84 2.07385 0.00195 0.00000 0.03826 0.03762 2.11147 D85 0.00141 0.00007 0.00000 0.00077 0.00073 0.00215 D86 -2.05176 0.00117 0.00000 -0.00021 -0.00047 -2.05222 Item Value Threshold Converged? Maximum Force 0.025981 0.000450 NO RMS Force 0.004145 0.000300 NO Maximum Displacement 0.277741 0.001800 NO RMS Displacement 0.073641 0.001200 NO Predicted change in Energy=-8.899526D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708362 1.136250 -1.919298 2 6 0 0.308009 0.731420 -1.702667 3 6 0 0.306508 -0.769724 -1.694675 4 6 0 1.704704 -1.184784 -1.906911 5 8 0 2.473578 -0.026081 -1.881773 6 1 0 -0.485215 1.337570 -2.145593 7 1 0 -0.486481 -1.377431 -2.130192 8 8 0 2.176338 2.210384 -2.096851 9 8 0 2.171111 -2.261585 -2.070696 10 6 0 0.074225 -1.294919 -0.066911 11 6 0 0.076625 1.277728 -0.079275 12 6 0 1.172966 0.632333 0.634370 13 6 0 1.171907 -0.645844 0.641176 14 1 0 0.134858 -2.363943 -0.202827 15 1 0 0.139597 2.345290 -0.225481 16 1 0 2.020261 1.214675 0.922889 17 1 0 2.016292 -1.228754 0.935340 18 6 0 -1.322759 -0.750660 0.199326 19 1 0 -2.010618 -1.113000 -0.555394 20 1 0 -1.674514 -1.083059 1.163567 21 6 0 -1.321480 0.740721 0.192812 22 1 0 -1.669834 1.083648 1.152770 23 1 0 -2.010678 1.098593 -0.564886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473705 0.000000 3 C 2.376634 1.501167 0.000000 4 C 2.321070 2.379981 1.473862 0.000000 5 O 1.392112 2.301211 2.298739 1.390824 0.000000 6 H 2.214390 1.092157 2.295831 3.348878 3.268578 7 H 3.343712 2.293741 1.089870 2.210941 3.263405 8 O 1.185027 2.415236 3.541053 3.433028 2.266359 9 O 3.432542 3.544668 2.417392 1.184847 2.263771 10 C 3.465881 2.614652 1.726094 2.460933 3.265052 11 C 2.463385 1.728407 2.618095 3.472010 3.270213 12 C 2.657405 2.493934 2.853237 3.169033 2.907933 13 C 3.165387 2.852503 2.494085 2.658398 2.905809 14 H 4.203992 3.443948 2.190116 2.599757 3.708648 15 H 2.606112 2.194315 3.448145 4.211673 3.716742 16 H 2.860325 3.171575 3.704920 3.723540 3.100177 17 H 3.719815 3.703997 3.170339 2.859617 3.097040 18 C 4.151710 2.910935 2.498423 3.713520 4.389551 19 H 4.555236 3.177130 2.604779 3.954159 4.800905 20 H 5.086575 3.929126 3.491730 4.566980 5.253376 21 C 3.714485 2.499633 2.914515 4.156224 4.392534 22 H 4.566462 3.491339 3.930504 5.088707 5.254313 23 H 3.958170 2.608768 3.183769 4.562773 4.807039 6 7 8 9 10 6 H 0.000000 7 H 2.715045 0.000000 8 O 2.801436 4.468125 0.000000 9 O 4.473879 2.801439 4.472049 0.000000 10 C 3.400572 2.139704 4.563626 3.057209 0.000000 11 C 2.142175 3.401943 3.057655 4.569394 2.572677 12 C 3.312872 3.799437 3.310070 4.085148 2.326655 13 C 3.800798 3.311488 4.082121 3.311084 1.458626 14 H 4.226113 2.252555 5.355319 2.765093 1.079334 15 H 2.256706 4.228304 2.769213 5.362385 3.644248 16 H 3.963345 4.724837 3.183493 4.590064 3.326382 17 H 4.726067 3.960236 4.587752 3.182288 2.186437 18 C 3.249743 2.553206 5.126782 4.432045 1.522716 19 H 3.295585 2.207466 5.563414 4.593718 2.149019 20 H 4.269006 3.513820 6.025459 5.161222 2.148732 21 C 2.554155 3.252713 4.431388 5.131812 2.481789 22 H 3.513830 4.270255 5.159710 6.027783 3.191699 23 H 2.209702 3.302129 4.595007 5.571859 3.213051 11 12 13 14 15 11 C 0.000000 12 C 1.458693 0.000000 13 C 2.327836 1.278195 0.000000 14 H 3.644232 3.279671 2.177080 0.000000 15 H 1.079366 2.177479 3.280799 4.709291 0.000000 16 H 2.187700 1.067837 2.064121 4.198630 2.476680 17 H 3.327793 2.065291 1.067382 2.474646 4.200391 18 C 2.479970 2.886274 2.535661 2.211121 3.450196 19 H 3.209183 3.820593 3.431979 2.508432 4.085589 20 H 3.191310 3.366120 2.926801 2.604136 4.119955 21 C 1.522205 2.535544 2.888005 3.452012 2.210059 22 H 2.146094 2.924711 3.365763 4.120733 2.601030 23 H 2.150521 3.433831 3.824459 4.089446 2.508611 16 17 18 19 20 16 H 0.000000 17 H 2.443464 0.000000 18 C 3.944853 3.452471 0.000000 19 H 4.883788 4.295544 1.083533 0.000000 20 H 4.357622 3.700725 1.078880 1.751768 0.000000 21 C 3.453242 3.945998 1.491395 2.114475 2.095989 22 H 3.699569 4.356834 2.096235 2.803431 2.166739 23 H 4.298304 4.887096 2.115890 2.211613 2.803597 21 22 23 21 C 0.000000 22 H 1.077251 0.000000 23 H 1.084975 1.751211 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 1.345743 1.163933 -0.244095 2 6 0 0.106920 0.751352 -0.927397 3 6 0 0.113253 -0.749801 -0.927455 4 6 0 1.354456 -1.157121 -0.244977 5 8 0 1.939092 0.004658 0.247833 6 1 0 -0.256954 1.357560 -1.759811 7 1 0 -0.244928 -1.357458 -1.758283 8 8 0 1.816079 2.241452 -0.095685 9 8 0 1.832915 -2.230565 -0.094459 10 6 0 -1.058661 -1.288880 0.219460 11 6 0 -1.070462 1.283770 0.220510 12 6 0 -0.630970 0.637483 1.452154 13 6 0 -0.625405 -0.640701 1.452239 14 1 0 -0.918928 -2.356521 0.144767 15 1 0 -0.940245 2.352721 0.146886 16 1 0 -0.139934 1.221174 2.199457 17 1 0 -0.130495 -1.222271 2.197990 18 6 0 -2.332883 -0.752789 -0.418999 19 1 0 -2.415196 -1.112104 -1.437901 20 1 0 -3.196688 -1.094336 0.129787 21 6 0 -2.340212 0.738588 -0.417941 22 1 0 -3.204286 1.072388 0.131989 23 1 0 -2.427718 1.099474 -1.437389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2932144 0.9885760 0.7187066 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 850.1440778972 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.49D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 0.000002 -0.018962 -0.002300 Ang= 2.19 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.661864095 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0010 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 0.001970719 -0.015784027 -0.024592098 2 6 -0.027609037 0.021387035 0.044154019 3 6 -0.027401375 -0.020640749 0.044963175 4 6 0.002097473 0.016461730 -0.024451636 5 8 0.009139459 0.001060719 -0.003558583 6 1 0.015742263 -0.015709174 -0.015065664 7 1 0.014458377 0.014714217 -0.015734566 8 8 0.007752574 0.010180749 0.003577949 9 8 0.007088769 -0.010839582 0.003570879 10 6 -0.004648649 0.001271487 -0.057780785 11 6 -0.004233581 -0.002265911 -0.058318680 12 6 0.008141233 0.061518385 0.016032525 13 6 0.007232117 -0.061249042 0.016078166 14 1 -0.000718433 -0.000223728 0.013178216 15 1 -0.000459338 0.000215370 0.012806921 16 1 0.000687340 0.002096338 0.006869630 17 1 0.001087715 -0.001911106 0.007016398 18 6 -0.006176088 -0.030656683 0.011814590 19 1 0.001277798 -0.006366871 0.002514742 20 1 -0.000520667 -0.007501432 0.001495054 21 6 -0.005959916 0.030599603 0.009886215 22 1 -0.000980941 0.007627527 0.002519145 23 1 0.002032188 0.006015144 0.003024388 ------------------------------------------------------------------- Cartesian Forces: Max 0.061518385 RMS 0.020057164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056155217 RMS 0.008069552 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -3.72D-02 DEPred=-8.90D-02 R= 4.18D-01 Trust test= 4.18D-01 RLast= 1.00D+00 DXMaxT set to 1.69D+00 ITU= 0 0 1 1 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00516 0.00550 0.00998 0.01334 0.01452 Eigenvalues --- 0.02045 0.02094 0.02380 0.02931 0.03477 Eigenvalues --- 0.03504 0.04042 0.04106 0.04199 0.04655 Eigenvalues --- 0.04809 0.05073 0.05270 0.05518 0.06183 Eigenvalues --- 0.06608 0.06859 0.06966 0.07740 0.07994 Eigenvalues --- 0.08335 0.09315 0.10459 0.10920 0.11708 Eigenvalues --- 0.14328 0.14602 0.15327 0.15636 0.17342 Eigenvalues --- 0.19736 0.20629 0.23077 0.24974 0.25000 Eigenvalues --- 0.26788 0.27981 0.30777 0.32470 0.34447 Eigenvalues --- 0.35241 0.35324 0.35325 0.35721 0.36664 Eigenvalues --- 0.36687 0.36870 0.36876 0.37874 0.41233 Eigenvalues --- 0.45249 0.45853 0.46872 0.51860 0.53393 Eigenvalues --- 0.59967 1.12172 1.14443 RFO step: Lambda=-3.97666643D-02 EMin= 5.16102856D-03 Quartic linear search produced a step of 0.05592. Iteration 1 RMS(Cart)= 0.04603531 RMS(Int)= 0.01201701 Iteration 2 RMS(Cart)= 0.01854006 RMS(Int)= 0.00154501 Iteration 3 RMS(Cart)= 0.00006703 RMS(Int)= 0.00154394 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00154394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78490 0.01595 -0.00146 0.02495 0.02412 2.80902 R2 2.63071 -0.00013 -0.00031 -0.00058 -0.00296 2.62775 R3 2.23938 0.01175 -0.00116 0.00379 0.00262 2.24200 R4 2.83679 0.01116 0.00869 0.08264 0.09293 2.92972 R5 2.06388 -0.01404 0.00359 -0.00823 -0.00465 2.05923 R6 3.26622 -0.00347 -0.03074 -0.27521 -0.30623 2.95998 R7 2.78520 0.01551 -0.00143 0.02550 0.02472 2.80992 R8 2.05955 -0.01244 0.00325 -0.00705 -0.00380 2.05576 R9 3.26185 -0.00290 -0.03113 -0.27337 -0.30479 2.95706 R10 2.62828 0.00107 -0.00053 0.00008 -0.00251 2.62577 R11 2.23904 0.01215 -0.00119 0.00396 0.00278 2.24181 R12 2.75640 0.01454 0.00346 0.08928 0.09344 2.84984 R13 2.03965 -0.00148 0.00072 -0.00140 -0.00068 2.03897 R14 2.87752 0.00630 -0.00053 0.01798 0.01718 2.89470 R15 2.75653 0.01435 0.00349 0.08949 0.09372 2.85025 R16 2.03971 -0.00155 0.00071 -0.00153 -0.00081 2.03889 R17 2.87655 0.00667 -0.00059 0.01789 0.01700 2.89355 R18 2.41544 0.05616 -0.00833 0.02227 0.01564 2.43108 R19 2.01792 0.00354 -0.00060 0.00505 0.00444 2.02236 R20 2.01706 0.00384 -0.00068 0.00537 0.00469 2.02175 R21 2.04758 -0.00043 0.00039 0.00255 0.00294 2.05052 R22 2.03879 0.00382 -0.00098 0.00702 0.00604 2.04483 R23 2.81833 0.04151 -0.01010 0.05361 0.04270 2.86102 R24 2.03571 0.00499 -0.00124 0.00847 0.00723 2.04294 R25 2.05031 -0.00142 0.00061 0.00132 0.00193 2.05224 A1 1.86398 0.00631 0.00038 0.01412 0.01544 1.87941 A2 2.27348 -0.00016 -0.00131 -0.00441 -0.00663 2.26685 A3 2.14572 -0.00615 0.00101 -0.00974 -0.00969 2.13604 A4 1.85088 -0.00437 -0.00124 -0.01777 -0.02006 1.83081 A5 2.06925 -0.00195 -0.00063 -0.02727 -0.03503 2.03422 A6 1.75021 0.00884 0.00231 0.08400 0.08549 1.83570 A7 2.16088 -0.00313 -0.00172 -0.04420 -0.04890 2.11198 A8 1.88697 0.00499 -0.00038 0.01597 0.01507 1.90204 A9 1.67927 0.00129 0.00395 0.04029 0.04647 1.72574 A10 1.85448 -0.00514 -0.00094 -0.02017 -0.02227 1.83221 A11 2.16059 -0.00294 -0.00178 -0.04417 -0.04885 2.11174 A12 1.88538 0.00533 -0.00047 0.01709 0.01612 1.90150 A13 2.06653 -0.00150 -0.00093 -0.02469 -0.03279 2.03374 A14 1.74952 0.00906 0.00234 0.08554 0.08715 1.83667 A15 1.68028 0.00103 0.00409 0.03806 0.04428 1.72457 A16 1.86212 0.00668 0.00022 0.01516 0.01640 1.87852 A17 2.27742 -0.00133 -0.00101 -0.00682 -0.00871 2.26872 A18 2.14364 -0.00536 0.00085 -0.00846 -0.00854 2.13510 A19 1.97277 -0.00436 0.00183 -0.00305 -0.00241 1.97035 A20 1.79377 0.00610 0.00197 0.05136 0.05426 1.84802 A21 1.74675 0.00646 0.00014 0.05242 0.05241 1.79917 A22 1.75137 -0.00020 0.00409 0.03492 0.04156 1.79293 A23 2.04834 -0.00413 -0.00106 -0.02596 -0.03062 2.01771 A24 2.03362 -0.00197 -0.00159 -0.05349 -0.05954 1.97408 A25 2.01260 -0.00173 -0.00092 -0.00789 -0.01356 1.99904 A26 1.79163 0.00648 0.00181 0.05294 0.05573 1.84737 A27 1.74933 0.00607 0.00025 0.05079 0.05089 1.80022 A28 1.75111 -0.00016 0.00399 0.03520 0.04175 1.79286 A29 2.04882 -0.00416 -0.00097 -0.02662 -0.03119 2.01763 A30 2.03396 -0.00221 -0.00153 -0.05390 -0.05993 1.97403 A31 2.01166 -0.00149 -0.00098 -0.00705 -0.01274 1.99892 A32 2.03133 -0.00578 -0.00168 -0.01826 -0.02166 2.00967 A33 2.07975 0.00425 -0.00125 0.01311 0.01249 2.09224 A34 2.14666 0.00117 0.00336 -0.00065 0.00356 2.15022 A35 2.02976 -0.00546 -0.00181 -0.01677 -0.02033 2.00943 A36 2.07841 0.00447 -0.00138 0.01371 0.01298 2.09139 A37 2.14947 0.00064 0.00360 -0.00251 0.00198 2.15145 A38 1.91888 -0.00217 -0.00006 -0.00734 -0.00694 1.91194 A39 1.92331 -0.00274 0.00340 -0.00084 0.00301 1.92633 A40 1.93464 -0.00118 -0.00052 -0.01006 -0.01224 1.92241 A41 1.88864 -0.00201 0.00257 -0.03085 -0.02885 1.85978 A42 1.90912 0.00079 -0.00252 0.01721 0.01531 1.92443 A43 1.88838 0.00745 -0.00265 0.03207 0.02969 1.91808 A44 1.93301 -0.00065 -0.00063 -0.00900 -0.01134 1.92167 A45 1.92196 -0.00270 0.00326 -0.00014 0.00360 1.92556 A46 1.92010 -0.00239 0.00003 -0.00779 -0.00730 1.91280 A47 1.89037 0.00710 -0.00247 0.03042 0.02822 1.91859 A48 1.90959 0.00064 -0.00248 0.01650 0.01468 1.92426 A49 1.88799 -0.00187 0.00250 -0.02981 -0.02786 1.86013 D1 -0.11055 -0.00251 0.00080 -0.03101 -0.02984 -0.14039 D2 -2.63538 0.01117 0.00673 0.10265 0.10753 -2.52785 D3 1.85111 0.00495 0.00092 0.01318 0.01370 1.86481 D4 3.03173 -0.00260 -0.00235 0.01625 0.01467 3.04641 D5 0.50690 0.01108 0.00359 0.14991 0.15205 0.65895 D6 -1.28979 0.00486 -0.00223 0.06043 0.05821 -1.23158 D7 0.19358 0.00408 -0.00090 0.05578 0.05442 0.24800 D8 -2.94865 0.00416 0.00187 0.01280 0.01397 -2.93467 D9 -0.00012 -0.00008 -0.00011 -0.00044 -0.00052 -0.00064 D10 -2.48389 0.01415 0.00601 0.13309 0.13705 -2.34684 D11 1.86448 0.01007 0.00193 0.09414 0.09485 1.95933 D12 2.48363 -0.01419 -0.00603 -0.13469 -0.13867 2.34496 D13 -0.00014 0.00004 0.00010 -0.00116 -0.00110 -0.00123 D14 -1.93495 -0.00405 -0.00399 -0.04011 -0.04330 -1.97825 D15 -1.86459 -0.01015 -0.00203 -0.09374 -0.09447 -1.95906 D16 1.93483 0.00408 0.00410 0.03979 0.04310 1.97793 D17 0.00001 0.00000 0.00001 0.00085 0.00090 0.00091 D18 -0.94825 0.00024 0.00166 -0.03702 -0.03708 -0.98533 D19 1.16894 0.00025 0.00131 -0.02849 -0.02775 1.14119 D20 -3.05002 0.00047 0.00146 -0.00986 -0.00933 -3.05935 D21 0.98538 0.00073 0.00114 -0.01629 -0.01552 0.96986 D22 3.10257 0.00074 0.00079 -0.00777 -0.00618 3.09638 D23 -1.11639 0.00095 0.00095 0.01086 0.01223 -1.10416 D24 -3.05247 -0.00014 0.00100 -0.03927 -0.04018 -3.09265 D25 -0.93529 -0.00013 0.00065 -0.03075 -0.03084 -0.96613 D26 1.12894 0.00009 0.00080 -0.01212 -0.01243 1.11652 D27 0.11079 0.00260 -0.00060 0.03175 0.03073 0.14152 D28 -3.03407 0.00278 0.00206 -0.01168 -0.01039 -3.04446 D29 2.63655 -0.01125 -0.00665 -0.10202 -0.10693 2.52962 D30 -0.50831 -0.01107 -0.00399 -0.14545 -0.14805 -0.65636 D31 -1.85000 -0.00510 -0.00072 -0.01380 -0.01407 -1.86407 D32 1.28832 -0.00492 0.00194 -0.05723 -0.05518 1.23314 D33 -0.98648 -0.00048 -0.00125 0.01559 0.01473 -0.97175 D34 -3.10292 -0.00053 -0.00083 0.00637 0.00477 -3.09815 D35 1.11575 -0.00059 -0.00103 -0.01163 -0.01311 1.10264 D36 0.95032 -0.00065 -0.00146 0.03459 0.03496 0.98528 D37 -1.16612 -0.00070 -0.00103 0.02537 0.02499 -1.14113 D38 3.05255 -0.00076 -0.00124 0.00737 0.00711 3.05966 D39 3.05182 0.00018 -0.00108 0.03926 0.04011 3.09193 D40 0.93539 0.00013 -0.00065 0.03003 0.03014 0.96553 D41 -1.12913 0.00007 -0.00086 0.01203 0.01226 -1.11687 D42 -0.19341 -0.00419 0.00085 -0.05613 -0.05486 -0.24827 D43 2.95114 -0.00436 -0.00150 -0.01683 -0.01757 2.93357 D44 1.08612 -0.00782 0.00015 -0.04682 -0.04590 1.04022 D45 -1.82232 -0.00632 -0.00217 -0.02138 -0.02317 -1.84549 D46 2.98206 0.00202 0.00114 0.03728 0.03764 3.01969 D47 0.07361 0.00352 -0.00118 0.06273 0.06037 0.13398 D48 -0.80928 -0.01045 -0.00528 -0.09753 -0.10078 -0.91006 D49 2.56546 -0.00895 -0.00761 -0.07208 -0.07805 2.48741 D50 0.95924 0.00432 -0.00235 0.04297 0.04103 1.00026 D51 3.03952 -0.00121 0.00266 -0.00018 0.00324 3.04276 D52 -1.15373 0.00554 0.00125 0.03284 0.03437 -1.11935 D53 2.87940 0.01064 0.00187 0.10427 0.10473 2.98413 D54 -1.32350 0.00511 0.00687 0.06113 0.06695 -1.25655 D55 0.76643 0.01187 0.00547 0.09414 0.09808 0.86452 D56 -0.89868 -0.00246 -0.00447 -0.03404 -0.03823 -0.93691 D57 1.18161 -0.00799 0.00054 -0.07718 -0.07601 1.10559 D58 -3.01164 -0.00124 -0.00086 -0.04417 -0.04488 -3.05652 D59 -1.08474 0.00760 -0.00005 0.04654 0.04573 -1.03902 D60 1.82369 0.00611 0.00230 0.02026 0.02221 1.84590 D61 -2.98264 -0.00201 -0.00110 -0.03640 -0.03667 -3.01931 D62 -0.07420 -0.00350 0.00125 -0.06268 -0.06019 -0.13439 D63 0.80921 0.01041 0.00518 0.09846 0.10157 0.91078 D64 -2.56554 0.00892 0.00753 0.07219 0.07805 -2.48749 D65 1.15046 -0.00528 -0.00132 -0.03239 -0.03399 1.11647 D66 -3.04223 0.00141 -0.00265 -0.00034 -0.00376 -3.04599 D67 -0.96283 -0.00407 0.00225 -0.04202 -0.04019 -1.00301 D68 -0.76716 -0.01199 -0.00529 -0.09563 -0.09940 -0.86656 D69 1.32333 -0.00531 -0.00663 -0.06358 -0.06918 1.25416 D70 -2.88045 -0.01079 -0.00173 -0.10527 -0.10560 -2.98605 D71 3.01090 0.00115 0.00085 0.04315 0.04389 3.05479 D72 -1.18179 0.00783 -0.00049 0.07520 0.07412 -1.10768 D73 0.89761 0.00236 0.00441 0.03351 0.03769 0.93530 D74 0.00075 -0.00013 0.00007 -0.00052 -0.00045 0.00029 D75 2.89876 -0.00119 0.00164 -0.02485 -0.02260 2.87616 D76 -2.89790 0.00102 -0.00160 0.02498 0.02280 -2.87510 D77 0.00011 -0.00004 -0.00002 0.00066 0.00065 0.00077 D78 0.00075 0.00005 -0.00008 0.00066 0.00059 0.00134 D79 -2.10857 -0.00077 -0.00214 -0.01310 -0.01495 -2.12352 D80 2.12024 -0.00294 -0.00221 -0.00399 -0.00626 2.11398 D81 -2.11797 0.00299 0.00212 0.00494 0.00715 -2.11081 D82 2.05589 0.00218 0.00006 -0.00882 -0.00839 2.04751 D83 0.00152 0.00001 -0.00001 0.00030 0.00030 0.00182 D84 2.11147 0.00072 0.00210 0.01403 0.01585 2.12732 D85 0.00215 -0.00010 0.00004 0.00027 0.00031 0.00245 D86 -2.05222 -0.00227 -0.00003 0.00938 0.00899 -2.04323 Item Value Threshold Converged? Maximum Force 0.056155 0.000450 NO RMS Force 0.008070 0.000300 NO Maximum Displacement 0.177830 0.001800 NO RMS Displacement 0.041922 0.001200 NO Predicted change in Energy=-3.179970D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.706491 1.135003 -1.952029 2 6 0 0.308977 0.756153 -1.615844 3 6 0 0.307488 -0.794160 -1.606714 4 6 0 1.703977 -1.181766 -1.939262 5 8 0 2.473483 -0.024802 -1.938183 6 1 0 -0.481122 1.315333 -2.116347 7 1 0 -0.483078 -1.356499 -2.098869 8 8 0 2.175792 2.204772 -2.159226 9 8 0 2.171204 -2.254334 -2.135839 10 6 0 0.080106 -1.293427 -0.141227 11 6 0 0.083718 1.274396 -0.154971 12 6 0 1.165866 0.636404 0.679810 13 6 0 1.163916 -0.650047 0.686840 14 1 0 0.141025 -2.366458 -0.236514 15 1 0 0.148341 2.346054 -0.262096 16 1 0 1.995563 1.222964 1.015746 17 1 0 1.990652 -1.236336 1.029443 18 6 0 -1.319522 -0.762039 0.182984 19 1 0 -2.029143 -1.140028 -0.545699 20 1 0 -1.646002 -1.125305 1.148559 21 6 0 -1.317026 0.751931 0.175966 22 1 0 -1.639569 1.125382 1.137855 23 1 0 -2.027379 1.125636 -0.555562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486470 0.000000 3 C 2.407929 1.550341 0.000000 4 C 2.316806 2.409596 1.486946 0.000000 5 O 1.390546 2.323549 2.322352 1.389498 0.000000 6 H 2.201175 1.089698 2.309024 3.322878 3.249215 7 H 3.320145 2.307372 1.087859 2.199822 3.246613 8 O 1.186414 2.424615 3.576230 3.426314 2.260195 9 O 3.425982 3.577892 2.426008 1.186316 2.258595 10 C 3.438227 2.535282 1.564807 2.425357 3.250648 11 C 2.425333 1.566355 2.537037 3.441172 3.252498 12 C 2.732664 2.453288 2.830462 3.233395 3.000157 13 C 3.231783 2.830313 2.452473 2.733277 2.999440 14 H 4.201655 3.417815 2.092194 2.597242 3.717444 15 H 2.598143 2.094331 3.419689 4.204569 3.719747 16 H 2.983116 3.160339 3.714254 3.820971 3.242071 17 H 3.820101 3.714241 3.158779 2.983014 3.241565 18 C 4.160986 2.862289 2.418928 3.717747 4.407919 19 H 4.594398 3.194921 2.589445 3.984965 4.843179 20 H 5.095277 3.873467 3.393716 4.556335 5.263957 21 C 3.717091 2.419604 2.864855 4.164113 4.409184 22 H 4.554513 3.393526 3.874059 5.096163 5.263282 23 H 3.986476 2.592156 3.200335 4.600190 4.846949 6 7 8 9 10 6 H 0.000000 7 H 2.671890 0.000000 8 O 2.802166 4.444759 0.000000 9 O 4.447216 2.802265 4.459169 0.000000 10 C 3.319894 2.038018 4.549902 3.045408 0.000000 11 C 2.041498 3.319881 3.042928 4.553391 2.567862 12 C 3.315420 3.796280 3.397036 4.158719 2.361614 13 C 3.798253 3.312377 4.156197 3.399394 1.508070 14 H 4.180481 2.208595 5.360339 2.782379 1.078975 15 H 2.212884 4.181068 2.780220 5.363437 3.642126 16 H 3.994058 4.743218 3.328194 4.696268 3.367460 17 H 4.745174 3.990003 4.695010 3.329854 2.241409 18 C 3.210188 2.501974 5.148313 4.448488 1.531810 19 H 3.300318 2.202162 5.610048 4.627433 2.153151 20 H 4.239489 3.457113 6.052847 5.160721 2.161310 21 C 2.504167 3.211825 4.445632 5.152652 2.497214 22 H 3.459467 4.239527 5.156821 6.054877 3.231713 23 H 2.205209 3.305700 4.626329 5.616900 3.234969 11 12 13 14 15 11 C 0.000000 12 C 1.508290 0.000000 13 C 2.361982 1.286472 0.000000 14 H 3.642218 3.302594 2.201125 0.000000 15 H 1.078935 2.201238 3.302801 4.712587 0.000000 16 H 2.242403 1.070188 2.075569 4.229824 2.511262 17 H 3.367939 2.075975 1.069862 2.510168 4.230332 18 C 2.496070 2.894760 2.536508 2.209826 3.465972 19 H 3.232073 3.855602 3.457580 2.511843 4.120028 20 H 3.232597 3.351111 2.886987 2.579216 4.154509 21 C 1.531200 2.536131 2.895101 3.467045 2.209168 22 H 2.159473 2.884332 3.348894 4.153595 2.578085 23 H 2.153911 3.458656 3.857587 4.122922 2.511832 16 17 18 19 20 16 H 0.000000 17 H 2.459344 0.000000 18 C 3.952659 3.449450 0.000000 19 H 4.921392 4.318461 1.085088 0.000000 20 H 4.335089 3.640298 1.082075 1.737102 0.000000 21 C 3.449688 3.952514 1.513989 2.146490 2.139668 22 H 3.638491 4.332202 2.139292 2.849246 2.250721 23 H 4.320016 4.922980 2.147051 2.265686 2.848896 21 22 23 21 C 0.000000 22 H 1.081078 0.000000 23 H 1.085996 1.737256 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 1.361003 1.160771 -0.244263 2 6 0 0.058312 0.774912 -0.847341 3 6 0 0.062279 -0.775424 -0.846419 4 6 0 1.367247 -1.156027 -0.243753 5 8 0 1.962610 0.003462 0.237738 6 1 0 -0.255808 1.334945 -1.727757 7 1 0 -0.249572 -1.336935 -1.724424 8 8 0 1.850313 2.233525 -0.112536 9 8 0 1.863263 -2.225626 -0.112330 10 6 0 -1.020500 -1.285703 0.161462 11 6 0 -1.027026 1.282151 0.161727 12 6 0 -0.690149 0.641939 1.485201 13 6 0 -0.687080 -0.644529 1.485094 14 1 0 -0.906186 -2.357831 0.120711 15 1 0 -0.917399 2.354743 0.121342 16 1 0 -0.250982 1.228897 2.264890 17 1 0 -0.246203 -1.230442 2.264157 18 6 0 -2.323769 -0.761275 -0.449200 19 1 0 -2.426850 -1.136514 -1.462110 20 1 0 -3.175635 -1.132385 0.105317 21 6 0 -2.328002 0.752708 -0.447965 22 1 0 -3.179621 1.118331 0.108628 23 1 0 -2.435126 1.129156 -1.460980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2932267 0.9810184 0.7137000 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 849.4390371712 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000015 0.003550 0.000551 Ang= 0.41 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.689196457 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0011 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 0.005549587 -0.011419451 -0.013618203 2 6 -0.018288276 -0.002637376 0.008209716 3 6 -0.017767996 0.003198653 0.008344529 4 6 0.005210864 0.011595248 -0.013721985 5 8 0.002963378 0.000674923 -0.009074475 6 1 0.013414375 -0.014941892 -0.018570352 7 1 0.012543366 0.014108652 -0.019528975 8 8 0.003771285 0.006297011 0.001579815 9 8 0.003480592 -0.006732339 0.001711538 10 6 0.004057631 0.003346425 -0.007587813 11 6 0.004317573 -0.003682976 -0.008251580 12 6 -0.000149839 0.048918803 -0.001456808 13 6 -0.000635766 -0.048874378 -0.000996188 14 1 -0.001563652 -0.001922772 0.013998446 15 1 -0.001464809 0.002040988 0.013760739 16 1 -0.002832544 0.002359838 0.007835586 17 1 -0.002563958 -0.002253701 0.007934052 18 6 -0.008416462 -0.023543092 0.013807444 19 1 0.001698821 -0.002183986 0.000095630 20 1 0.001651368 -0.001806892 0.000911391 21 6 -0.008486547 0.023479065 0.012633285 22 1 0.001353051 0.001982902 0.001508368 23 1 0.002157956 0.001996347 0.000475841 ------------------------------------------------------------------- Cartesian Forces: Max 0.048918803 RMS 0.012243494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040447747 RMS 0.006779275 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.73D-02 DEPred=-3.18D-02 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 7.43D-01 DXNew= 2.8338D+00 2.2301D+00 Trust test= 8.60D-01 RLast= 7.43D-01 DXMaxT set to 2.23D+00 ITU= 1 0 0 1 1 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00555 0.01001 0.01292 0.01544 0.02001 Eigenvalues --- 0.02109 0.02116 0.02876 0.02981 0.03489 Eigenvalues --- 0.03534 0.04038 0.04132 0.04406 0.04757 Eigenvalues --- 0.05030 0.05277 0.05358 0.05500 0.06120 Eigenvalues --- 0.06363 0.06607 0.07179 0.07759 0.07946 Eigenvalues --- 0.07994 0.08841 0.09210 0.10824 0.11281 Eigenvalues --- 0.11684 0.14632 0.15612 0.15976 0.16717 Eigenvalues --- 0.19418 0.20964 0.22398 0.23962 0.24970 Eigenvalues --- 0.25054 0.27892 0.28002 0.30737 0.33052 Eigenvalues --- 0.35065 0.35295 0.35325 0.35325 0.36064 Eigenvalues --- 0.36687 0.36699 0.36874 0.36876 0.37875 Eigenvalues --- 0.41105 0.45168 0.45812 0.50581 0.51448 Eigenvalues --- 0.55247 1.12151 1.12762 RFO step: Lambda=-5.82392195D-02 EMin= 5.54719381D-03 Quartic linear search produced a step of 0.17886. Iteration 1 RMS(Cart)= 0.10270091 RMS(Int)= 0.00674727 Iteration 2 RMS(Cart)= 0.00711565 RMS(Int)= 0.00192144 Iteration 3 RMS(Cart)= 0.00003278 RMS(Int)= 0.00192135 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00192135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80902 0.01329 0.00431 0.06736 0.07221 2.88123 R2 2.62775 -0.00215 -0.00053 -0.01152 -0.01395 2.61380 R3 2.24200 0.00689 0.00047 0.01780 0.01827 2.26027 R4 2.92972 -0.00598 0.01662 -0.03590 -0.01948 2.91024 R5 2.05923 -0.00886 -0.00083 -0.04468 -0.04551 2.01372 R6 2.95998 0.03034 -0.05477 0.23511 0.17948 3.13946 R7 2.80992 0.01286 0.00442 0.06682 0.07181 2.88173 R8 2.05576 -0.00757 -0.00068 -0.03865 -0.03933 2.01642 R9 2.95706 0.03104 -0.05452 0.24628 0.19093 3.14799 R10 2.62577 -0.00134 -0.00045 -0.00756 -0.00990 2.61587 R11 2.24181 0.00717 0.00050 0.01872 0.01921 2.26103 R12 2.84984 -0.00307 0.01671 0.01036 0.02782 2.87766 R13 2.03897 0.00059 -0.00012 -0.00531 -0.00543 2.03354 R14 2.89470 0.00615 0.00307 0.01830 0.02155 2.91625 R15 2.85025 -0.00317 0.01676 0.01116 0.02885 2.87910 R16 2.03889 0.00057 -0.00015 -0.00563 -0.00577 2.03312 R17 2.89355 0.00645 0.00304 0.02012 0.02329 2.91684 R18 2.43108 0.04045 0.00280 0.27719 0.28205 2.71313 R19 2.02236 0.00156 0.00079 0.01459 0.01539 2.03775 R20 2.02175 0.00179 0.00084 0.01570 0.01654 2.03828 R21 2.05052 -0.00041 0.00053 0.00367 0.00420 2.05472 R22 2.04483 0.00092 0.00108 0.01412 0.01520 2.06003 R23 2.86102 0.02331 0.00764 0.17632 0.18440 3.04543 R24 2.04294 0.00162 0.00129 0.01878 0.02007 2.06301 R25 2.05224 -0.00105 0.00035 -0.00038 -0.00004 2.05220 A1 1.87941 0.00422 0.00276 0.03471 0.03829 1.91770 A2 2.26685 -0.00160 -0.00119 -0.00904 -0.01078 2.25607 A3 2.13604 -0.00254 -0.00173 -0.02455 -0.02690 2.10913 A4 1.83081 -0.00184 -0.00359 -0.01200 -0.01593 1.81489 A5 2.03422 -0.00402 -0.00627 -0.04067 -0.05539 1.97883 A6 1.83570 0.00573 0.01529 0.03343 0.04858 1.88428 A7 2.11198 -0.00501 -0.00875 -0.04864 -0.06193 2.05005 A8 1.90204 0.00137 0.00270 0.00878 0.01002 1.91207 A9 1.72574 0.00659 0.00831 0.08214 0.09393 1.81967 A10 1.83221 -0.00213 -0.00398 -0.01650 -0.02096 1.81125 A11 2.11174 -0.00491 -0.00874 -0.04797 -0.06145 2.05029 A12 1.90150 0.00140 0.00288 0.00986 0.01144 1.91294 A13 2.03374 -0.00391 -0.00586 -0.03922 -0.05388 1.97986 A14 1.83667 0.00581 0.01559 0.03532 0.05080 1.88747 A15 1.72457 0.00661 0.00792 0.08257 0.09390 1.81847 A16 1.87852 0.00440 0.00293 0.03686 0.04068 1.91920 A17 2.26872 -0.00219 -0.00156 -0.01483 -0.01691 2.25181 A18 2.13510 -0.00213 -0.00153 -0.02121 -0.02334 2.11176 A19 1.97035 -0.00489 -0.00043 -0.04322 -0.04452 1.92583 A20 1.84802 0.00292 0.00970 0.05637 0.06690 1.91492 A21 1.79917 0.00498 0.00938 0.05171 0.06084 1.86001 A22 1.79293 0.00492 0.00743 0.01491 0.02552 1.81845 A23 2.01771 -0.00313 -0.00548 -0.02121 -0.03261 1.98511 A24 1.97408 -0.00366 -0.01065 -0.04698 -0.06262 1.91147 A25 1.99904 -0.00306 -0.00243 -0.02698 -0.03374 1.96530 A26 1.84737 0.00311 0.00997 0.05979 0.07071 1.91808 A27 1.80022 0.00474 0.00910 0.04669 0.05556 1.85578 A28 1.79286 0.00501 0.00747 0.01613 0.02668 1.81954 A29 2.01763 -0.00312 -0.00558 -0.02088 -0.03238 1.98526 A30 1.97403 -0.00382 -0.01072 -0.04866 -0.06434 1.90968 A31 1.99892 -0.00293 -0.00228 -0.02531 -0.03185 1.96707 A32 2.00967 -0.00312 -0.00387 -0.02329 -0.02827 1.98140 A33 2.09224 0.00199 0.00223 0.03812 0.04057 2.13281 A34 2.15022 0.00162 0.00064 -0.00468 -0.00363 2.14659 A35 2.00943 -0.00312 -0.00364 -0.02077 -0.02571 1.98373 A36 2.09139 0.00218 0.00232 0.03911 0.04179 2.13318 A37 2.15145 0.00143 0.00035 -0.00811 -0.00730 2.14416 A38 1.91194 -0.00100 -0.00124 -0.01797 -0.01886 1.89308 A39 1.92633 -0.00123 0.00054 -0.01453 -0.01354 1.91279 A40 1.92241 -0.00117 -0.00219 -0.00501 -0.00838 1.91403 A41 1.85978 -0.00002 -0.00516 0.00501 -0.00091 1.85887 A42 1.92443 0.00015 0.00274 0.00960 0.01285 1.93728 A43 1.91808 0.00331 0.00531 0.02310 0.02831 1.94639 A44 1.92167 -0.00101 -0.00203 -0.00120 -0.00447 1.91720 A45 1.92556 -0.00117 0.00064 -0.01452 -0.01351 1.91205 A46 1.91280 -0.00112 -0.00131 -0.01940 -0.02031 1.89249 A47 1.91859 0.00318 0.00505 0.02064 0.02569 1.94428 A48 1.92426 0.00016 0.00263 0.00898 0.01213 1.93639 A49 1.86013 -0.00001 -0.00498 0.00556 -0.00016 1.85997 D1 -0.14039 -0.00081 -0.00534 -0.00215 -0.00701 -0.14740 D2 -2.52785 0.01201 0.01923 0.11787 0.13405 -2.39380 D3 1.86481 0.00235 0.00245 0.01661 0.01789 1.88269 D4 3.04641 -0.00291 0.00262 -0.03041 -0.02663 3.01978 D5 0.65895 0.00991 0.02720 0.08961 0.11443 0.77338 D6 -1.23158 0.00025 0.01041 -0.01165 -0.00174 -1.23332 D7 0.24800 0.00061 0.00973 -0.00225 0.00637 0.25436 D8 -2.93467 0.00253 0.00250 0.02376 0.02438 -2.91030 D9 -0.00064 -0.00001 -0.00009 -0.00128 -0.00127 -0.00191 D10 -2.34684 0.01299 0.02451 0.12247 0.14421 -2.20263 D11 1.95933 0.00620 0.01696 0.03534 0.05149 2.01082 D12 2.34496 -0.01293 -0.02480 -0.12269 -0.14469 2.20027 D13 -0.00123 0.00007 -0.00020 0.00106 0.00079 -0.00044 D14 -1.97825 -0.00672 -0.00774 -0.08607 -0.09193 -2.07018 D15 -1.95906 -0.00626 -0.01690 -0.03741 -0.05338 -2.01244 D16 1.97793 0.00674 0.00771 0.08634 0.09210 2.07003 D17 0.00091 -0.00005 0.00016 -0.00080 -0.00062 0.00029 D18 -0.98533 -0.00006 -0.00663 -0.01907 -0.02734 -1.01268 D19 1.14119 0.00008 -0.00496 0.00662 0.00205 1.14324 D20 -3.05935 0.00068 -0.00167 0.00340 0.00158 -3.05777 D21 0.96986 0.00119 -0.00278 -0.01291 -0.01682 0.95304 D22 3.09638 0.00133 -0.00111 0.01278 0.01257 3.10896 D23 -1.10416 0.00193 0.00219 0.00956 0.01211 -1.09205 D24 -3.09265 -0.00033 -0.00719 -0.01970 -0.02923 -3.12189 D25 -0.96613 -0.00020 -0.00552 0.00599 0.00016 -0.96598 D26 1.11652 0.00041 -0.00222 0.00277 -0.00031 1.11621 D27 0.14152 0.00080 0.00550 0.00421 0.00918 0.15070 D28 -3.04446 0.00288 -0.00186 0.02528 0.02216 -3.02230 D29 2.52962 -0.01209 -0.01913 -0.11826 -0.13426 2.39536 D30 -0.65636 -0.01000 -0.02648 -0.09718 -0.12128 -0.77764 D31 -1.86407 -0.00231 -0.00252 -0.01470 -0.01595 -1.88001 D32 1.23314 -0.00022 -0.00987 0.00637 -0.00297 1.23017 D33 -0.97175 -0.00104 0.00264 0.01572 0.01966 -0.95208 D34 -3.09815 -0.00120 0.00085 -0.01041 -0.01045 -3.10860 D35 1.10264 -0.00172 -0.00235 -0.00679 -0.00962 1.09301 D36 0.98528 -0.00007 0.00625 0.01814 0.02619 1.01147 D37 -1.14113 -0.00023 0.00447 -0.00799 -0.00392 -1.14504 D38 3.05966 -0.00075 0.00127 -0.00437 -0.00309 3.05657 D39 3.09193 0.00035 0.00717 0.02117 0.03087 3.12281 D40 0.96553 0.00019 0.00539 -0.00496 0.00076 0.96629 D41 -1.11687 -0.00033 0.00219 -0.00134 0.00159 -1.11528 D42 -0.24827 -0.00066 -0.00981 0.00098 -0.00772 -0.25599 D43 2.93357 -0.00253 -0.00314 -0.01817 -0.01951 2.91406 D44 1.04022 -0.00209 -0.00821 -0.04117 -0.04778 0.99245 D45 -1.84549 -0.00426 -0.00414 -0.08102 -0.08500 -1.93048 D46 3.01969 0.00427 0.00673 0.04751 0.05400 3.07369 D47 0.13398 0.00210 0.01080 0.00767 0.01678 0.15076 D48 -0.91006 -0.00786 -0.01803 -0.06877 -0.08343 -0.99349 D49 2.48741 -0.01003 -0.01396 -0.10862 -0.12065 2.36676 D50 1.00026 0.00255 0.00734 0.01674 0.02410 1.02436 D51 3.04276 0.00120 0.00058 0.00355 0.00445 3.04721 D52 -1.11935 0.00377 0.00615 0.01964 0.02545 -1.09390 D53 2.98413 0.00716 0.01873 0.07076 0.08772 3.07185 D54 -1.25655 0.00581 0.01198 0.05758 0.06807 -1.18849 D55 0.86452 0.00838 0.01754 0.07367 0.08907 0.95359 D56 -0.93691 -0.00486 -0.00684 -0.04139 -0.04728 -0.98419 D57 1.10559 -0.00621 -0.01360 -0.05457 -0.06694 1.03866 D58 -3.05652 -0.00364 -0.00803 -0.03848 -0.04593 -3.10245 D59 -1.03902 0.00191 0.00818 0.03825 0.04492 -0.99410 D60 1.84590 0.00412 0.00397 0.07814 0.08196 1.92786 D61 -3.01931 -0.00427 -0.00656 -0.04667 -0.05296 -3.07227 D62 -0.13439 -0.00206 -0.01077 -0.00678 -0.01592 -0.15031 D63 0.91078 0.00782 0.01817 0.06847 0.08310 0.99388 D64 -2.48749 0.01003 0.01396 0.10836 0.12015 -2.36734 D65 1.11647 -0.00361 -0.00608 -0.01515 -0.02102 1.09546 D66 -3.04599 -0.00106 -0.00067 0.00038 -0.00071 -3.04670 D67 -1.00301 -0.00243 -0.00719 -0.01300 -0.02027 -1.02328 D68 -0.86656 -0.00842 -0.01778 -0.07315 -0.08887 -0.95543 D69 1.25416 -0.00587 -0.01237 -0.05762 -0.06856 1.18560 D70 -2.98605 -0.00724 -0.01889 -0.07100 -0.08812 -3.07417 D71 3.05479 0.00362 0.00785 0.03846 0.04569 3.10048 D72 -1.10768 0.00617 0.01326 0.05399 0.06600 -1.04167 D73 0.93530 0.00480 0.00674 0.04062 0.04644 0.98175 D74 0.00029 -0.00007 -0.00008 -0.00131 -0.00145 -0.00115 D75 2.87616 0.00228 -0.00404 0.04769 0.04405 2.92021 D76 -2.87510 -0.00239 0.00408 -0.04957 -0.04604 -2.92114 D77 0.00077 -0.00004 0.00012 -0.00056 -0.00053 0.00023 D78 0.00134 0.00004 0.00011 -0.00043 -0.00035 0.00100 D79 -2.12352 0.00008 -0.00267 0.00497 0.00266 -2.12086 D80 2.11398 -0.00191 -0.00112 -0.01960 -0.02078 2.09320 D81 -2.11081 0.00196 0.00128 0.01903 0.02035 -2.09046 D82 2.04751 0.00200 -0.00150 0.02443 0.02336 2.07087 D83 0.00182 0.00000 0.00005 -0.00014 -0.00008 0.00175 D84 2.12732 -0.00009 0.00283 -0.00670 -0.00429 2.12303 D85 0.00245 -0.00005 0.00005 -0.00130 -0.00128 0.00117 D86 -2.04323 -0.00204 0.00161 -0.02586 -0.02472 -2.06795 Item Value Threshold Converged? Maximum Force 0.040448 0.000450 NO RMS Force 0.006779 0.000300 NO Maximum Displacement 0.451441 0.001800 NO RMS Displacement 0.104720 0.001200 NO Predicted change in Energy=-4.563565D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.751351 1.114496 -2.092341 2 6 0 0.328430 0.751321 -1.682392 3 6 0 0.325189 -0.788683 -1.673707 4 6 0 1.747308 -1.157150 -2.082688 5 8 0 2.539166 -0.022175 -2.113833 6 1 0 -0.417468 1.240985 -2.264970 7 1 0 -0.423946 -1.282633 -2.251112 8 8 0 2.215127 2.186994 -2.347830 9 8 0 2.206033 -2.235323 -2.324941 10 6 0 0.072909 -1.338312 -0.121516 11 6 0 0.079542 1.316576 -0.140135 12 6 0 1.108687 0.711366 0.806332 13 6 0 1.104841 -0.724332 0.814984 14 1 0 0.113314 -2.412733 -0.166031 15 1 0 0.124699 2.389819 -0.200379 16 1 0 1.895508 1.299104 1.251610 17 1 0 1.889862 -1.308817 1.268336 18 6 0 -1.331415 -0.812150 0.242535 19 1 0 -2.043890 -1.204324 -0.479146 20 1 0 -1.628050 -1.204676 1.215310 21 6 0 -1.326366 0.799376 0.231875 22 1 0 -1.620036 1.205042 1.201926 23 1 0 -2.037037 1.185058 -0.493066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524682 0.000000 3 C 2.414805 1.540032 0.000000 4 C 2.271670 2.411579 1.524944 0.000000 5 O 1.383163 2.381552 2.383892 1.384260 0.000000 6 H 2.179351 1.065613 2.240689 3.235820 3.218711 7 H 3.240888 2.241982 1.067046 2.181389 3.222985 8 O 1.196083 2.462436 3.589006 3.387101 2.245036 9 O 3.388529 3.585847 2.460578 1.196483 2.248014 10 C 3.566173 2.620724 1.665843 2.585078 3.432779 11 C 2.578156 1.661330 2.616162 3.560095 3.426003 12 C 2.996304 2.608476 3.002434 3.499375 3.333425 13 C 3.500257 3.002874 2.608751 2.999433 3.335908 14 H 4.339952 3.515233 2.226099 2.814249 3.923450 15 H 2.802135 2.218681 3.509098 4.330927 3.912630 16 H 3.352144 3.371078 3.922019 4.143994 3.672368 17 H 4.145573 3.922885 3.372588 3.357481 3.676426 18 C 4.320538 2.984103 2.533154 3.873528 4.599775 19 H 4.731086 3.301553 2.685567 4.116644 5.007403 20 H 5.266827 4.006297 3.512067 4.719332 5.463259 21 C 3.869576 2.530825 2.980069 4.316557 4.595611 22 H 4.714514 3.510224 4.003511 5.263805 5.458872 23 H 4.112729 2.682920 3.296920 4.725897 5.002593 6 7 8 9 10 6 H 0.000000 7 H 2.523665 0.000000 8 O 2.798635 4.360319 0.000000 9 O 4.355579 2.798188 4.422386 0.000000 10 C 3.389342 2.187497 4.687576 3.195298 0.000000 11 C 2.183496 3.386091 3.192534 4.680954 2.654962 12 C 3.470236 3.958909 3.653824 4.437569 2.476877 13 C 3.958031 3.471287 4.439814 3.654428 1.522790 14 H 4.246991 2.431736 5.507755 3.011949 1.076101 15 H 2.424108 4.241865 3.003760 5.498877 3.729325 16 H 4.209461 4.930952 3.721086 5.037888 3.487593 17 H 4.930467 4.211995 5.040154 3.724247 2.287767 18 C 3.367231 2.695019 5.318159 4.596834 1.543212 19 H 3.437144 2.402127 5.756062 4.746764 2.150974 20 H 4.422569 3.670426 6.242549 5.319380 2.167538 21 C 2.693575 3.363681 4.595926 5.312678 2.579257 22 H 3.669718 4.420704 5.317281 6.238085 3.329596 23 H 2.401203 3.432533 4.746044 5.749644 3.310184 11 12 13 14 15 11 C 0.000000 12 C 1.523555 0.000000 13 C 2.475640 1.435729 0.000000 14 H 3.729552 3.419978 2.190026 0.000000 15 H 1.075881 2.190640 3.419002 4.802688 0.000000 16 H 2.288010 1.078330 2.215872 4.354728 2.536472 17 H 3.486220 2.214683 1.078614 2.536170 4.353484 18 C 2.582384 2.931393 2.504147 2.194546 3.545285 19 H 3.313432 3.906541 3.437975 2.492353 4.206941 20 H 3.333139 3.365741 2.803513 2.529793 4.242252 21 C 1.543523 2.503444 2.927878 3.542408 2.195892 22 H 2.168440 2.801096 3.361125 4.238408 2.532639 23 H 2.149829 3.436335 3.902328 4.204172 2.492031 16 17 18 19 20 16 H 0.000000 17 H 2.607981 0.000000 18 C 3.986057 3.416953 0.000000 19 H 4.978104 4.305695 1.087311 0.000000 20 H 4.322695 3.519852 1.090120 1.744736 0.000000 21 C 3.416147 3.982820 1.611570 2.243926 2.252640 22 H 3.517152 4.317786 2.252287 2.968282 2.409768 23 H 4.303697 4.974181 2.242287 2.389432 2.965914 21 22 23 21 C 0.000000 22 H 1.091699 0.000000 23 H 1.085975 1.745648 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 1.474319 1.133227 -0.190197 2 6 0 0.150078 0.768787 -0.852184 3 6 0 0.145101 -0.771237 -0.851620 4 6 0 1.469658 -1.138438 -0.191190 5 8 0 2.071299 -0.003392 0.324439 6 1 0 -0.005865 1.260323 -1.784711 7 1 0 -0.014628 -1.263327 -1.784852 8 8 0 1.986373 2.206520 -0.061907 9 8 0 1.973624 -2.215848 -0.061652 10 6 0 -1.089881 -1.325797 0.119110 11 6 0 -1.078063 1.329137 0.116161 12 6 0 -0.959595 0.720890 1.508001 13 6 0 -0.965218 -0.714827 1.508378 14 1 0 -1.027716 -2.400071 0.111145 15 1 0 -1.006338 2.402565 0.104902 16 1 0 -0.682907 1.307187 2.369682 17 1 0 -0.692817 -1.300774 2.372017 18 6 0 -2.371267 -0.800758 -0.561983 19 1 0 -2.406587 -1.190614 -1.576384 20 1 0 -3.247129 -1.196370 -0.047476 21 6 0 -2.363775 0.810794 -0.562609 22 1 0 -3.237314 1.213378 -0.046216 23 1 0 -2.397220 1.198800 -1.576352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595815 0.8842163 0.6630999 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3001691841 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999558 0.000205 0.029621 0.002406 Ang= 3.41 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.688217347 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0033 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 0.004354832 0.019433599 -0.002325497 2 6 0.010884734 -0.003312635 0.041804155 3 6 0.010592738 0.003445888 0.041069061 4 6 0.004347928 -0.020916405 -0.000837971 5 8 -0.017584242 -0.001109817 -0.003308997 6 1 -0.002595233 0.000500023 -0.011886669 7 1 -0.001712534 -0.000088485 -0.011336095 8 8 -0.007586114 -0.007299086 0.005216617 9 8 -0.007115509 0.008594085 0.004729628 10 6 0.010951137 0.022334833 -0.018086122 11 6 0.010424006 -0.022327788 -0.016638003 12 6 0.001915654 -0.101974030 -0.018939665 13 6 0.003081785 0.101670582 -0.019178758 14 1 0.000279813 -0.002202565 0.002258691 15 1 -0.000041941 0.002513465 0.002824386 16 1 -0.007890439 -0.003094297 0.003005873 17 1 -0.008096187 0.003083279 0.002854273 18 6 -0.004823557 0.012799413 0.001550563 19 1 -0.000197916 0.004721899 0.000797285 20 1 0.003443842 0.006203929 -0.003243976 21 6 -0.005311200 -0.012227803 0.003520525 22 1 0.003588647 -0.006449395 -0.004222488 23 1 -0.000910244 -0.004298690 0.000373185 ------------------------------------------------------------------- Cartesian Forces: Max 0.101974030 RMS 0.020670553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098259903 RMS 0.010192173 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 DE= 9.79D-04 DEPred=-4.56D-02 R=-2.15D-02 Trust test=-2.15D-02 RLast= 7.43D-01 DXMaxT set to 1.12D+00 ITU= -1 1 0 0 1 1 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00570 0.00997 0.01264 0.01490 0.02090 Eigenvalues --- 0.02131 0.02156 0.02991 0.03050 0.03483 Eigenvalues --- 0.03518 0.04014 0.04092 0.04701 0.04833 Eigenvalues --- 0.05002 0.05376 0.05417 0.05423 0.05882 Eigenvalues --- 0.06043 0.06489 0.07777 0.07926 0.08177 Eigenvalues --- 0.08514 0.08895 0.10325 0.10790 0.10948 Eigenvalues --- 0.14474 0.14936 0.15971 0.16219 0.18917 Eigenvalues --- 0.21209 0.21686 0.22995 0.24738 0.24989 Eigenvalues --- 0.25237 0.28097 0.30663 0.33098 0.33993 Eigenvalues --- 0.35258 0.35324 0.35325 0.35577 0.36678 Eigenvalues --- 0.36687 0.36857 0.36876 0.37874 0.38601 Eigenvalues --- 0.41645 0.45579 0.45758 0.52078 0.53619 Eigenvalues --- 0.56387 1.12164 1.13133 RFO step: Lambda=-1.34744903D-02 EMin= 5.69578707D-03 Quartic linear search produced a step of -0.53120. Iteration 1 RMS(Cart)= 0.03737871 RMS(Int)= 0.00098300 Iteration 2 RMS(Cart)= 0.00056080 RMS(Int)= 0.00083028 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00083028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88123 -0.00984 -0.03836 0.01588 -0.02265 2.85859 R2 2.61380 -0.00004 0.00741 -0.00174 0.00628 2.62008 R3 2.26027 -0.01060 -0.00971 -0.00082 -0.01053 2.24974 R4 2.91024 -0.01204 0.01035 0.02248 0.03263 2.94287 R5 2.01372 0.00854 0.02418 0.00905 0.03323 2.04695 R6 3.13946 -0.03450 -0.09534 -0.08617 -0.18137 2.95808 R7 2.88173 -0.00976 -0.03814 0.01547 -0.02286 2.85886 R8 2.01642 0.00738 0.02089 0.00891 0.02980 2.04623 R9 3.14799 -0.03584 -0.10142 -0.08636 -0.18758 2.96041 R10 2.61587 -0.00128 0.00526 -0.00236 0.00349 2.61936 R11 2.26103 -0.01143 -0.01021 -0.00112 -0.01133 2.24970 R12 2.87766 -0.01091 -0.01478 0.00628 -0.00860 2.86906 R13 2.03354 0.00212 0.00288 0.00578 0.00866 2.04220 R14 2.91625 -0.00173 -0.01145 0.00417 -0.00734 2.90891 R15 2.87910 -0.01114 -0.01532 0.00668 -0.00879 2.87031 R16 2.03312 0.00235 0.00307 0.00596 0.00902 2.04214 R17 2.91684 -0.00197 -0.01237 0.00428 -0.00816 2.90867 R18 2.71313 -0.09826 -0.14983 -0.05101 -0.20115 2.51199 R19 2.03775 -0.00620 -0.00817 -0.00496 -0.01313 2.02462 R20 2.03828 -0.00636 -0.00878 -0.00505 -0.01383 2.02445 R21 2.05472 -0.00210 -0.00223 0.00019 -0.00204 2.05267 R22 2.06003 -0.00607 -0.00808 -0.00803 -0.01611 2.04392 R23 3.04543 -0.03407 -0.09795 -0.01243 -0.11059 2.93484 R24 2.06301 -0.00711 -0.01066 -0.00858 -0.01925 2.04377 R25 2.05220 -0.00118 0.00002 0.00061 0.00063 2.05283 A1 1.91770 -0.00883 -0.02034 0.00306 -0.01797 1.89973 A2 2.25607 -0.00067 0.00573 -0.01173 -0.00563 2.25044 A3 2.10913 0.00950 0.01429 0.00907 0.02374 2.13288 A4 1.81489 0.00466 0.00846 -0.00311 0.00525 1.82014 A5 1.97883 -0.00419 0.02942 -0.04944 -0.01699 1.96184 A6 1.88428 -0.00231 -0.02581 0.04358 0.01789 1.90217 A7 2.05005 -0.00038 0.03290 -0.06558 -0.03060 2.01944 A8 1.91207 -0.00441 -0.00532 -0.00160 -0.00644 1.90563 A9 1.81967 0.00599 -0.04990 0.08451 0.03322 1.85289 A10 1.81125 0.00551 0.01113 -0.00164 0.00945 1.82071 A11 2.05029 -0.00057 0.03264 -0.06583 -0.03092 2.01937 A12 1.91294 -0.00470 -0.00608 -0.00312 -0.00877 1.90417 A13 1.97986 -0.00442 0.02862 -0.04995 -0.01798 1.96187 A14 1.88747 -0.00285 -0.02699 0.04234 0.01547 1.90294 A15 1.81847 0.00629 -0.04988 0.08589 0.03457 1.85304 A16 1.91920 -0.00910 -0.02161 0.00262 -0.01978 1.89942 A17 2.25181 0.00055 0.00898 -0.01026 -0.00093 2.25088 A18 2.11176 0.00856 0.01240 0.00829 0.02104 2.13281 A19 1.92583 0.00856 0.02365 0.01344 0.03690 1.96273 A20 1.91492 -0.00841 -0.03554 0.01737 -0.01845 1.89647 A21 1.86001 -0.00108 -0.03232 0.05489 0.02237 1.88237 A22 1.81845 0.01033 -0.01356 0.03520 0.02036 1.83881 A23 1.98511 0.00467 0.01732 -0.02860 -0.00821 1.97689 A24 1.91147 -0.00065 0.03326 -0.03905 -0.00371 1.90776 A25 1.96530 -0.00466 0.01792 -0.02946 -0.00996 1.95533 A26 1.91808 -0.00902 -0.03756 0.01650 -0.02139 1.89669 A27 1.85578 -0.00049 -0.02951 0.05576 0.02609 1.88187 A28 1.81954 0.01035 -0.01417 0.03536 0.01990 1.83944 A29 1.98526 0.00464 0.01720 -0.02829 -0.00803 1.97723 A30 1.90968 -0.00025 0.03418 -0.03897 -0.00269 1.90699 A31 1.96707 -0.00505 0.01692 -0.03002 -0.01160 1.95547 A32 1.98140 0.00865 0.01502 -0.00042 0.01513 1.99653 A33 2.13281 -0.00310 -0.02155 0.00431 -0.01818 2.11463 A34 2.14659 -0.00442 0.00193 0.01203 0.01317 2.15976 A35 1.98373 0.00822 0.01366 -0.00091 0.01334 1.99707 A36 2.13318 -0.00318 -0.02220 0.00397 -0.01921 2.11397 A37 2.14416 -0.00394 0.00388 0.01275 0.01586 2.16002 A38 1.89308 0.00401 0.01002 0.00054 0.01031 1.90340 A39 1.91279 0.00188 0.00719 -0.00040 0.00640 1.91919 A40 1.91403 -0.00451 0.00445 -0.00661 -0.00154 1.91249 A41 1.85887 0.00090 0.00049 0.01919 0.01984 1.87871 A42 1.93728 0.00165 -0.00683 -0.00330 -0.01035 1.92693 A43 1.94639 -0.00351 -0.01504 -0.00856 -0.02358 1.92281 A44 1.91720 -0.00543 0.00238 -0.00787 -0.00490 1.91230 A45 1.91205 0.00207 0.00718 -0.00016 0.00663 1.91867 A46 1.89249 0.00437 0.01079 0.00093 0.01147 1.90396 A47 1.94428 -0.00310 -0.01365 -0.00768 -0.02133 1.92295 A48 1.93639 0.00188 -0.00644 -0.00294 -0.00960 1.92679 A49 1.85997 0.00065 0.00009 0.01865 0.01890 1.87886 D1 -0.14740 0.00207 0.00372 0.02893 0.03207 -0.11533 D2 -2.39380 0.00184 -0.07121 0.14790 0.07771 -2.31609 D3 1.88269 -0.00170 -0.00950 0.04469 0.03531 1.91801 D4 3.01978 0.00195 0.01415 0.01033 0.02380 3.04358 D5 0.77338 0.00172 -0.06079 0.12930 0.06944 0.84281 D6 -1.23332 -0.00182 0.00092 0.02609 0.02704 -1.20628 D7 0.25436 -0.00251 -0.00338 -0.04917 -0.05256 0.20181 D8 -2.91030 -0.00254 -0.01295 -0.03274 -0.04540 -2.95570 D9 -0.00191 0.00021 0.00068 0.00144 0.00208 0.00016 D10 -2.20263 0.00190 -0.07660 0.11354 0.03827 -2.16436 D11 2.01082 -0.00232 -0.02735 0.04788 0.02079 2.03161 D12 2.20027 -0.00174 0.07686 -0.11157 -0.03602 2.16426 D13 -0.00044 -0.00005 -0.00042 0.00052 0.00018 -0.00027 D14 -2.07018 -0.00427 0.04883 -0.06514 -0.01730 -2.08749 D15 -2.01244 0.00244 0.02836 -0.04637 -0.01831 -2.03076 D16 2.07003 0.00413 -0.04892 0.06572 0.01788 2.08791 D17 0.00029 -0.00009 0.00033 0.00007 0.00040 0.00069 D18 -1.01268 -0.00364 0.01453 -0.02776 -0.01256 -1.02524 D19 1.14324 -0.00363 -0.00109 -0.01740 -0.01892 1.12432 D20 -3.05777 -0.00465 -0.00084 -0.00921 -0.00976 -3.06753 D21 0.95304 -0.00157 0.00893 -0.00955 -0.00031 0.95273 D22 3.10896 -0.00157 -0.00668 0.00082 -0.00667 3.10229 D23 -1.09205 -0.00259 -0.00643 0.00900 0.00249 -1.08956 D24 -3.12189 -0.00081 0.01553 -0.03650 -0.02028 3.14102 D25 -0.96598 -0.00081 -0.00008 -0.02614 -0.02663 -0.99261 D26 1.11621 -0.00183 0.00016 -0.01795 -0.01748 1.09873 D27 0.15070 -0.00242 -0.00487 -0.03142 -0.03564 0.11506 D28 -3.02230 -0.00189 -0.01177 -0.00677 -0.01782 -3.04012 D29 2.39536 -0.00193 0.07132 -0.14949 -0.07920 2.31616 D30 -0.77764 -0.00141 0.06442 -0.12485 -0.06138 -0.83902 D31 -1.88001 0.00150 0.00847 -0.04552 -0.03722 -1.91723 D32 1.23017 0.00202 0.00158 -0.02087 -0.01940 1.21077 D33 -0.95208 0.00142 -0.01045 0.00895 -0.00185 -0.95393 D34 -3.10860 0.00141 0.00555 -0.00100 0.00533 -3.10326 D35 1.09301 0.00223 0.00511 -0.00951 -0.00419 1.08882 D36 1.01147 0.00404 -0.01391 0.02752 0.01288 1.02435 D37 -1.14504 0.00404 0.00208 0.01757 0.02007 -1.12498 D38 3.05657 0.00485 0.00164 0.00906 0.01054 3.06711 D39 3.12281 0.00086 -0.01640 0.03618 0.01903 -3.14135 D40 0.96629 0.00086 -0.00041 0.02623 0.02621 0.99250 D41 -1.11528 0.00168 -0.00084 0.01773 0.01668 -1.09860 D42 -0.25599 0.00274 0.00410 0.05032 0.05435 -0.20164 D43 2.91406 0.00240 0.01036 0.02837 0.03837 2.95243 D44 0.99245 0.00663 0.02538 -0.00905 0.01585 1.00830 D45 -1.93048 0.00168 0.04515 -0.08766 -0.04210 -1.97258 D46 3.07369 0.00239 -0.02868 0.05436 0.02604 3.09973 D47 0.15076 -0.00256 -0.00891 -0.02424 -0.03191 0.11884 D48 -0.99349 -0.00076 0.04432 -0.03916 0.00363 -0.98986 D49 2.36676 -0.00571 0.06409 -0.11776 -0.05432 2.31244 D50 1.02436 -0.00053 -0.01280 0.00422 -0.00872 1.01564 D51 3.04721 0.00380 -0.00236 0.02720 0.02467 3.07188 D52 -1.09390 -0.00230 -0.01352 0.01195 -0.00150 -1.09540 D53 3.07185 -0.00512 -0.04660 0.02473 -0.02114 3.05071 D54 -1.18849 -0.00079 -0.03616 0.04771 0.01226 -1.17623 D55 0.95359 -0.00689 -0.04732 0.03246 -0.01392 0.93967 D56 -0.98419 -0.00301 0.02512 -0.06706 -0.04232 -1.02651 D57 1.03866 0.00132 0.03556 -0.04408 -0.00892 1.02973 D58 -3.10245 -0.00478 0.02440 -0.05933 -0.03510 -3.13755 D59 -0.99410 -0.00638 -0.02386 0.00945 -0.01396 -1.00806 D60 1.92786 -0.00138 -0.04354 0.08791 0.04406 1.97192 D61 -3.07227 -0.00245 0.02813 -0.05468 -0.02694 -3.09921 D62 -0.15031 0.00254 0.00846 0.02379 0.03108 -0.11923 D63 0.99388 0.00093 -0.04415 0.03922 -0.00333 0.99056 D64 -2.36734 0.00592 -0.06382 0.11768 0.05469 -2.31265 D65 1.09546 0.00190 0.01116 -0.01349 -0.00235 1.09311 D66 -3.04670 -0.00416 0.00037 -0.02832 -0.02775 -3.07445 D67 -1.02328 0.00018 0.01076 -0.00565 0.00528 -1.01799 D68 -0.95543 0.00700 0.04721 -0.03305 0.01325 -0.94218 D69 1.18560 0.00095 0.03642 -0.04788 -0.01215 1.17345 D70 -3.07417 0.00528 0.04681 -0.02521 0.02088 -3.05328 D71 3.10048 0.00492 -0.02427 0.05872 0.03462 3.13510 D72 -1.04167 -0.00114 -0.03506 0.04389 0.00921 -1.03246 D73 0.98175 0.00319 -0.02467 0.06656 0.04225 1.02399 D74 -0.00115 0.00023 0.00077 0.00039 0.00118 0.00002 D75 2.92021 0.00534 -0.02340 0.07829 0.05588 2.97609 D76 -2.92114 -0.00502 0.02445 -0.07766 -0.05407 -2.97520 D77 0.00023 0.00009 0.00028 0.00024 0.00063 0.00086 D78 0.00100 -0.00006 0.00018 0.00056 0.00074 0.00174 D79 -2.12086 0.00309 -0.00141 0.01124 0.00956 -2.11130 D80 2.09320 0.00306 0.01104 -0.00526 0.00576 2.09897 D81 -2.09046 -0.00316 -0.01081 0.00625 -0.00454 -2.09500 D82 2.07087 -0.00002 -0.01241 0.01693 0.00428 2.07514 D83 0.00175 -0.00005 0.00004 0.00043 0.00048 0.00222 D84 2.12303 -0.00309 0.00228 -0.01012 -0.00757 2.11546 D85 0.00117 0.00005 0.00068 0.00056 0.00125 0.00242 D86 -2.06795 0.00003 0.01313 -0.01594 -0.00255 -2.07050 Item Value Threshold Converged? Maximum Force 0.098260 0.000450 NO RMS Force 0.010192 0.000300 NO Maximum Displacement 0.112636 0.001800 NO RMS Displacement 0.037541 0.001200 NO Predicted change in Energy=-2.257764D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.736771 1.128985 -2.052196 2 6 0 0.332639 0.759592 -1.627672 3 6 0 0.330857 -0.797684 -1.619281 4 6 0 1.734135 -1.175714 -2.039525 5 8 0 2.502578 -0.024874 -2.119209 6 1 0 -0.422581 1.226956 -2.247778 7 1 0 -0.425360 -1.269739 -2.233927 8 8 0 2.188481 2.204889 -2.288226 9 8 0 2.182437 -2.254882 -2.266866 10 6 0 0.082118 -1.302164 -0.157158 11 6 0 0.086395 1.282114 -0.172799 12 6 0 1.119539 0.658184 0.749364 13 6 0 1.116967 -0.671076 0.757102 14 1 0 0.123648 -2.382000 -0.167707 15 1 0 0.131732 2.361548 -0.196927 16 1 0 1.875587 1.254619 1.218954 17 1 0 1.870112 -1.265102 1.234154 18 6 0 -1.316266 -0.781740 0.221277 19 1 0 -2.041491 -1.162714 -0.492026 20 1 0 -1.594667 -1.149128 1.199729 21 6 0 -1.313283 0.771286 0.213337 22 1 0 -1.587855 1.149843 1.188518 23 1 0 -2.038732 1.147628 -0.502315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512699 0.000000 3 C 2.424059 1.557299 0.000000 4 C 2.304735 2.424710 1.512845 0.000000 5 O 1.386486 2.359159 2.358714 1.386105 0.000000 6 H 2.170403 1.083198 2.249854 3.235369 3.184362 7 H 3.234458 2.249509 1.082816 2.170266 3.183657 8 O 1.190513 2.443229 3.593563 3.420052 2.258111 9 O 3.419833 3.594074 2.443592 1.190488 2.257704 10 C 3.498504 2.544801 1.566581 2.507679 3.367453 11 C 2.505857 1.565351 2.545119 3.498661 3.366700 12 C 2.907123 2.505952 2.889992 3.393938 3.257004 13 C 3.393601 2.889486 2.506231 2.908036 3.257400 14 H 4.298893 3.470558 2.158718 2.748181 3.876043 15 H 2.745430 2.157235 3.470373 4.298265 3.874415 16 H 3.276503 3.275518 3.828017 4.067458 3.629539 17 H 4.068111 3.827958 3.275649 3.277721 3.630871 18 C 4.259176 2.917739 2.470005 3.817249 4.542498 19 H 4.686286 3.259055 2.651789 4.080474 4.958927 20 H 5.182981 3.918152 3.431905 4.644825 5.391355 21 C 3.816205 2.469517 2.919479 4.260628 4.542625 22 H 4.642823 3.430966 3.918936 5.183059 5.390053 23 H 4.081287 2.653376 3.262944 4.689931 4.961109 6 7 8 9 10 6 H 0.000000 7 H 2.496735 0.000000 8 O 2.788482 4.348351 0.000000 9 O 4.348526 2.787866 4.459826 0.000000 10 C 3.319919 2.138120 4.612769 3.125680 0.000000 11 C 2.137204 3.319955 3.121748 4.613984 2.584329 12 C 3.418260 3.873452 3.572378 4.325893 2.396037 13 C 3.873247 3.418103 4.323579 3.576038 1.518241 14 H 4.201146 2.409938 5.458909 2.942998 1.080686 15 H 2.408434 4.200711 2.937396 5.459072 3.664264 16 H 4.159396 4.856864 3.647084 4.955976 3.412822 17 H 4.857021 4.158943 4.954731 3.651623 2.265843 18 C 3.306020 2.657044 5.244121 4.538934 1.539329 19 H 3.378470 2.378560 5.697345 4.710037 2.154367 20 H 4.347973 3.629300 6.142269 5.244663 2.162446 21 C 2.656704 3.308065 4.536010 5.246824 2.526581 22 H 3.629318 4.349587 5.240381 6.143854 3.257606 23 H 2.380101 3.383063 4.709205 5.701665 3.258622 11 12 13 14 15 11 C 0.000000 12 C 1.518901 0.000000 13 C 2.396194 1.329286 0.000000 14 H 3.664307 3.327993 2.183853 0.000000 15 H 1.080655 2.184646 3.328313 4.743645 0.000000 16 H 2.266922 1.071381 2.120640 4.268151 2.504204 17 H 3.413132 2.120710 1.071295 2.502561 4.268788 18 C 2.526311 2.878438 2.493989 2.187578 3.485950 19 H 3.256837 3.853418 3.431892 2.505927 4.150952 20 H 3.258948 3.291827 2.788802 2.518424 4.154028 21 C 1.539203 2.493741 2.877882 3.486141 2.187537 22 H 2.161896 2.786498 3.289063 4.152410 2.518862 23 H 2.154723 3.432336 3.853862 4.152845 2.505549 16 17 18 19 20 16 H 0.000000 17 H 2.519773 0.000000 18 C 3.915360 3.378249 0.000000 19 H 4.910646 4.276776 1.086229 0.000000 20 H 4.221497 3.466891 1.081596 1.749820 0.000000 21 C 3.378427 3.914454 1.553049 2.183616 2.177186 22 H 3.465160 4.218007 2.177230 2.894466 2.299009 23 H 4.277394 4.910769 2.183575 2.310366 2.892963 21 22 23 21 C 0.000000 22 H 1.081515 0.000000 23 H 1.086308 1.749918 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 1.436761 1.153303 -0.194439 2 6 0 0.108255 0.777991 -0.812880 3 6 0 0.110293 -0.779307 -0.812148 4 6 0 1.439611 -1.151430 -0.193166 5 8 0 2.059645 0.001728 0.261885 6 1 0 -0.045585 1.247171 -1.776997 7 1 0 -0.042524 -1.249562 -1.775475 8 8 0 1.924820 2.231679 -0.067061 9 8 0 1.931732 -2.228141 -0.067583 10 6 0 -1.045353 -1.293021 0.112381 11 6 0 -1.046609 1.291308 0.110764 12 6 0 -0.885386 0.664457 1.484854 13 6 0 -0.884814 -0.664828 1.485210 14 1 0 -1.001125 -2.372671 0.129128 15 1 0 -1.002917 2.370973 0.125932 16 1 0 -0.636894 1.259946 2.340133 17 1 0 -0.636610 -1.259827 2.340805 18 6 0 -2.344018 -0.778247 -0.534156 19 1 0 -2.408578 -1.156764 -1.550252 20 1 0 -3.200770 -1.152086 0.009967 21 6 0 -2.345436 0.774802 -0.533765 22 1 0 -3.201441 1.146921 0.012547 23 1 0 -2.412954 1.153598 -1.549649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2829107 0.9220703 0.6815616 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.5758749842 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.14D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999745 0.000059 0.022555 0.000648 Ang= 2.59 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000104 -0.007017 -0.001754 Ang= -0.83 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.715230221 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0020 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 0.000376759 0.000405095 -0.003441355 2 6 -0.002491784 -0.009417236 0.007967190 3 6 -0.002527099 0.009392479 0.008725482 4 6 0.000004271 -0.000343142 -0.003815961 5 8 -0.004096239 0.000211152 -0.005030278 6 1 0.005779963 -0.004683284 -0.005349581 7 1 0.005627528 0.004449711 -0.005505293 8 8 0.000269873 -0.001767975 0.002869831 9 8 0.000288311 0.001657130 0.003059246 10 6 0.003939291 0.000301296 -0.000464612 11 6 0.004062657 -0.000361069 0.000121661 12 6 0.002354290 -0.011426344 -0.010270881 13 6 0.002471122 0.011397848 -0.010185484 14 1 0.000187566 0.000336314 0.003117598 15 1 0.000213558 -0.000272441 0.003214515 16 1 -0.003542564 0.000643825 0.004484177 17 1 -0.003434974 -0.000554723 0.004506410 18 6 -0.006112380 -0.002892834 0.001405274 19 1 0.000283003 0.000103870 0.001546582 20 1 0.001096835 -0.000888420 0.000068159 21 6 -0.006137318 0.002913034 0.001313548 22 1 0.001038724 0.000879958 0.000098873 23 1 0.000348607 -0.000084243 0.001564897 ------------------------------------------------------------------- Cartesian Forces: Max 0.011426344 RMS 0.004326468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011650161 RMS 0.002109791 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 16 DE= -2.60D-02 DEPred=-2.26D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.96D-01 DXNew= 1.8753D+00 2.3891D+00 Trust test= 1.15D+00 RLast= 7.96D-01 DXMaxT set to 1.88D+00 ITU= 1 -1 1 0 0 1 1 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00566 0.01002 0.01215 0.01539 0.02070 Eigenvalues --- 0.02097 0.02115 0.02994 0.03210 0.03498 Eigenvalues --- 0.03717 0.04033 0.04192 0.04742 0.04830 Eigenvalues --- 0.05022 0.05337 0.05416 0.05439 0.05857 Eigenvalues --- 0.06187 0.06433 0.07761 0.07826 0.07967 Eigenvalues --- 0.08490 0.08904 0.10309 0.10736 0.10907 Eigenvalues --- 0.14308 0.15332 0.15952 0.16297 0.19011 Eigenvalues --- 0.21199 0.21729 0.23138 0.24594 0.24997 Eigenvalues --- 0.25163 0.27981 0.30755 0.33034 0.33833 Eigenvalues --- 0.35277 0.35324 0.35325 0.35554 0.36686 Eigenvalues --- 0.36689 0.36864 0.36876 0.37873 0.38918 Eigenvalues --- 0.41712 0.45525 0.45895 0.51297 0.51845 Eigenvalues --- 0.56473 1.12165 1.13245 RFO step: Lambda=-6.33269980D-03 EMin= 5.65640892D-03 Quartic linear search produced a step of 0.28555. Iteration 1 RMS(Cart)= 0.03720865 RMS(Int)= 0.00207082 Iteration 2 RMS(Cart)= 0.00166912 RMS(Int)= 0.00123190 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00123190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85859 -0.00018 0.01415 -0.00253 0.01191 2.87049 R2 2.62008 -0.00333 -0.00219 -0.00672 -0.00989 2.61019 R3 2.24974 -0.00206 0.00221 -0.00298 -0.00077 2.24898 R4 2.94287 -0.01004 0.00375 -0.01080 -0.00657 2.93630 R5 2.04695 -0.00299 -0.00351 -0.00205 -0.00556 2.04139 R6 2.95808 0.00160 -0.00054 -0.03417 -0.03494 2.92315 R7 2.85886 -0.00034 0.01398 -0.00295 0.01132 2.87018 R8 2.04623 -0.00275 -0.00272 -0.00193 -0.00465 2.04157 R9 2.96041 0.00113 0.00096 -0.03732 -0.03660 2.92381 R10 2.61936 -0.00303 -0.00183 -0.00617 -0.00897 2.61039 R11 2.24970 -0.00198 0.00225 -0.00293 -0.00068 2.24902 R12 2.86906 -0.00440 0.00549 -0.00711 -0.00117 2.86789 R13 2.04220 -0.00036 0.00092 -0.00072 0.00020 2.04240 R14 2.90891 0.00421 0.00406 0.01390 0.01783 2.92674 R15 2.87031 -0.00469 0.00573 -0.00744 -0.00127 2.86904 R16 2.04214 -0.00033 0.00093 -0.00067 0.00026 2.04240 R17 2.90867 0.00426 0.00432 0.01388 0.01807 2.92675 R18 2.51199 -0.01165 0.02310 -0.05476 -0.03060 2.48139 R19 2.02462 -0.00018 0.00064 -0.00102 -0.00037 2.02424 R20 2.02445 -0.00010 0.00077 -0.00101 -0.00023 2.02422 R21 2.05267 -0.00124 0.00062 -0.00291 -0.00229 2.05038 R22 2.04392 0.00008 -0.00026 -0.00062 -0.00087 2.04305 R23 2.93484 0.00125 0.02108 -0.00204 0.01866 2.95350 R24 2.04377 0.00013 0.00024 -0.00082 -0.00058 2.04318 R25 2.05283 -0.00129 0.00017 -0.00274 -0.00257 2.05025 A1 1.89973 -0.00025 0.00580 0.00219 0.00759 1.90732 A2 2.25044 0.00059 -0.00469 0.00158 -0.00296 2.24748 A3 2.13288 -0.00033 -0.00090 -0.00377 -0.00454 2.12834 A4 1.82014 0.00076 -0.00305 0.00252 -0.00137 1.81876 A5 1.96184 -0.00245 -0.02067 -0.02656 -0.05290 1.90894 A6 1.90217 -0.00007 0.01898 0.01156 0.03030 1.93247 A7 2.01944 -0.00154 -0.02642 -0.02062 -0.05008 1.96936 A8 1.90563 0.00014 0.00102 0.00422 0.00499 1.91062 A9 1.85289 0.00315 0.03631 0.03020 0.06874 1.92163 A10 1.82071 0.00060 -0.00329 0.00171 -0.00243 1.81828 A11 2.01937 -0.00149 -0.02638 -0.01979 -0.04930 1.97007 A12 1.90417 0.00032 0.00076 0.00558 0.00611 1.91028 A13 1.96187 -0.00243 -0.02052 -0.02723 -0.05347 1.90840 A14 1.90294 -0.00004 0.01892 0.01212 0.03080 1.93374 A15 1.85304 0.00305 0.03669 0.02910 0.06803 1.92107 A16 1.89942 -0.00016 0.00597 0.00269 0.00828 1.90770 A17 2.25088 0.00044 -0.00509 0.00110 -0.00386 2.24702 A18 2.13281 -0.00029 -0.00066 -0.00392 -0.00445 2.12835 A19 1.96273 -0.00077 -0.00218 0.00707 0.00294 1.96567 A20 1.89647 -0.00347 0.01383 -0.02257 -0.00817 1.88830 A21 1.88237 0.00153 0.02376 0.02809 0.05247 1.93485 A22 1.83881 0.00409 0.01310 0.00390 0.01750 1.85631 A23 1.97689 0.00037 -0.01166 -0.00484 -0.01924 1.95765 A24 1.90776 0.00014 -0.01894 0.00561 -0.01446 1.89331 A25 1.95533 -0.00243 -0.01248 -0.00989 -0.02546 1.92988 A26 1.89669 -0.00348 0.01408 -0.02293 -0.00827 1.88842 A27 1.88187 0.00160 0.02332 0.02918 0.05312 1.93498 A28 1.83944 0.00405 0.01330 0.00370 0.01749 1.85694 A29 1.97723 0.00031 -0.01154 -0.00543 -0.01972 1.95750 A30 1.90699 0.00017 -0.01914 0.00571 -0.01456 1.89243 A31 1.95547 -0.00243 -0.01241 -0.00991 -0.02543 1.93004 A32 1.99653 0.00147 -0.00375 0.01047 0.00621 2.00274 A33 2.11463 -0.00065 0.00639 -0.00348 -0.00058 2.11405 A34 2.15976 -0.00041 0.00272 0.00636 0.00561 2.16537 A35 1.99707 0.00141 -0.00353 0.01017 0.00613 2.00319 A36 2.11397 -0.00055 0.00645 -0.00326 -0.00030 2.11368 A37 2.16002 -0.00045 0.00245 0.00634 0.00532 2.16533 A38 1.90340 0.00129 -0.00244 0.00788 0.00549 1.90889 A39 1.91919 -0.00058 -0.00204 -0.01585 -0.01785 1.90135 A40 1.91249 -0.00219 -0.00283 -0.00261 -0.00556 1.90692 A41 1.87871 -0.00049 0.00540 -0.00078 0.00457 1.88328 A42 1.92693 0.00075 0.00071 0.00597 0.00656 1.93349 A43 1.92281 0.00126 0.00135 0.00535 0.00668 1.92948 A44 1.91230 -0.00218 -0.00268 -0.00255 -0.00535 1.90695 A45 1.91867 -0.00058 -0.00197 -0.01575 -0.01768 1.90099 A46 1.90396 0.00130 -0.00253 0.00772 0.00525 1.90921 A47 1.92295 0.00125 0.00125 0.00517 0.00640 1.92935 A48 1.92679 0.00075 0.00072 0.00610 0.00669 1.93348 A49 1.87886 -0.00049 0.00535 -0.00073 0.00457 1.88343 D1 -0.11533 0.00044 0.00716 0.04326 0.05080 -0.06453 D2 -2.31609 0.00334 0.06047 0.08351 0.14162 -2.17447 D3 1.91801 0.00095 0.01519 0.05468 0.07009 1.98809 D4 3.04358 0.00020 -0.00081 0.04336 0.04326 3.08684 D5 0.84281 0.00310 0.05250 0.08361 0.13409 0.97690 D6 -1.20628 0.00072 0.00723 0.05478 0.06255 -1.14372 D7 0.20181 -0.00089 -0.01319 -0.07406 -0.08786 0.11395 D8 -2.95570 -0.00066 -0.00600 -0.07409 -0.08093 -3.03663 D9 0.00016 -0.00005 0.00023 -0.00128 -0.00104 -0.00087 D10 -2.16436 0.00355 0.05211 0.04475 0.09498 -2.06938 D11 2.03161 0.00035 0.02064 0.01611 0.03621 2.06781 D12 2.16426 -0.00358 -0.05160 -0.04632 -0.09605 2.06821 D13 -0.00027 0.00001 0.00028 -0.00029 -0.00003 -0.00029 D14 -2.08749 -0.00318 -0.03119 -0.02893 -0.05880 -2.14629 D15 -2.03076 -0.00042 -0.02047 -0.01783 -0.03775 -2.06851 D16 2.08791 0.00317 0.03141 0.02820 0.05827 2.14618 D17 0.00069 -0.00002 -0.00006 -0.00044 -0.00051 0.00018 D18 -1.02524 -0.00052 -0.01139 -0.01201 -0.02307 -1.04831 D19 1.12432 -0.00127 -0.00482 -0.01457 -0.01925 1.10507 D20 -3.06753 -0.00115 -0.00234 -0.00952 -0.01117 -3.07870 D21 0.95273 0.00041 -0.00489 -0.00072 -0.00552 0.94722 D22 3.10229 -0.00034 0.00169 -0.00329 -0.00170 3.10059 D23 -1.08956 -0.00022 0.00417 0.00177 0.00638 -1.08318 D24 3.14102 0.00061 -0.01414 -0.00419 -0.01928 3.12174 D25 -0.99261 -0.00014 -0.00756 -0.00676 -0.01546 -1.00806 D26 1.09873 -0.00002 -0.00508 -0.00170 -0.00738 1.09135 D27 0.11506 -0.00036 -0.00756 -0.04109 -0.04903 0.06603 D28 -3.04012 -0.00025 0.00124 -0.05238 -0.05187 -3.09198 D29 2.31616 -0.00330 -0.06095 -0.08134 -0.13990 2.17626 D30 -0.83902 -0.00319 -0.05216 -0.09263 -0.14273 -0.98175 D31 -1.91723 -0.00102 -0.01518 -0.05392 -0.06930 -1.98653 D32 1.21077 -0.00090 -0.00639 -0.06521 -0.07213 1.13864 D33 -0.95393 -0.00032 0.00509 0.00121 0.00621 -0.94772 D34 -3.10326 0.00039 -0.00146 0.00352 0.00214 -3.10112 D35 1.08882 0.00029 -0.00395 -0.00110 -0.00551 1.08331 D36 1.02435 0.00052 0.01116 0.01253 0.02337 1.04773 D37 -1.12498 0.00124 0.00461 0.01484 0.01931 -1.10567 D38 3.06711 0.00114 0.00213 0.01022 0.01165 3.07876 D39 -3.14135 -0.00062 0.01425 0.00361 0.01881 -3.12254 D40 0.99250 0.00009 0.00770 0.00592 0.01475 1.00725 D41 -1.09860 -0.00001 0.00522 0.00130 0.00709 -1.09150 D42 -0.20164 0.00084 0.01331 0.07308 0.08706 -0.11458 D43 2.95243 0.00072 0.00539 0.08341 0.08967 3.04210 D44 1.00830 0.00133 -0.00912 0.00390 -0.00509 1.00321 D45 -1.97258 -0.00130 -0.03629 -0.08383 -0.12002 -2.09261 D46 3.09973 0.00110 0.02285 0.02067 0.04302 -3.14043 D47 0.11884 -0.00153 -0.00432 -0.06705 -0.07190 0.04694 D48 -0.98986 -0.00172 -0.02279 0.00846 -0.01382 -1.00368 D49 2.31244 -0.00435 -0.04996 -0.07927 -0.12875 2.18369 D50 1.01564 0.00175 0.00439 0.01723 0.02152 1.03716 D51 3.07188 0.00158 0.00832 0.01173 0.01989 3.09177 D52 -1.09540 0.00138 0.00684 0.00660 0.01349 -1.08191 D53 3.05071 -0.00006 0.01901 -0.00428 0.01412 3.06483 D54 -1.17623 -0.00023 0.02294 -0.00978 0.01249 -1.16374 D55 0.93967 -0.00044 0.02146 -0.01490 0.00609 0.94576 D56 -1.02651 -0.00126 -0.02559 -0.01357 -0.03830 -1.06481 D57 1.02973 -0.00143 -0.02166 -0.01907 -0.03993 0.98981 D58 -3.13755 -0.00163 -0.02314 -0.02419 -0.04632 3.09931 D59 -1.00806 -0.00131 0.00884 -0.00338 0.00534 -1.00272 D60 1.97192 0.00135 0.03599 0.08447 0.12032 2.09224 D61 -3.09921 -0.00113 -0.02282 -0.02091 -0.04321 3.14076 D62 -0.11923 0.00154 0.00433 0.06694 0.07177 -0.04746 D63 0.99056 0.00170 0.02278 -0.00831 0.01396 1.00451 D64 -2.31265 0.00437 0.04993 0.07954 0.12894 -2.18371 D65 1.09311 -0.00142 -0.00667 -0.00644 -0.01317 1.07994 D66 -3.07445 -0.00163 -0.00813 -0.01168 -0.01966 -3.09410 D67 -1.01799 -0.00180 -0.00428 -0.01716 -0.02134 -1.03933 D68 -0.94218 0.00041 -0.02159 0.01554 -0.00558 -0.94776 D69 1.17345 0.00020 -0.02305 0.01031 -0.01207 1.16138 D70 -3.05328 0.00003 -0.01920 0.00482 -0.01375 -3.06703 D71 3.13510 0.00165 0.02293 0.02554 0.04745 -3.10064 D72 -1.03246 0.00144 0.02148 0.02030 0.04096 -0.99150 D73 1.02399 0.00127 0.02533 0.01482 0.03928 1.06327 D74 0.00002 0.00000 -0.00008 -0.00022 -0.00030 -0.00028 D75 2.97609 0.00271 0.02854 0.08914 0.11790 3.09399 D76 -2.97520 -0.00272 -0.02858 -0.08963 -0.11848 -3.09369 D77 0.00086 -0.00001 0.00003 -0.00027 -0.00027 0.00059 D78 0.00174 -0.00002 0.00011 -0.00046 -0.00034 0.00140 D79 -2.11130 0.00130 0.00349 0.01744 0.02093 -2.09036 D80 2.09897 0.00066 -0.00429 0.01130 0.00694 2.10590 D81 -2.09500 -0.00070 0.00451 -0.01229 -0.00770 -2.10270 D82 2.07514 0.00063 0.00789 0.00561 0.01358 2.08872 D83 0.00222 -0.00001 0.00011 -0.00053 -0.00042 0.00181 D84 2.11546 -0.00135 -0.00339 -0.01840 -0.02179 2.09366 D85 0.00242 -0.00002 -0.00001 -0.00050 -0.00051 0.00190 D86 -2.07050 -0.00066 -0.00779 -0.00664 -0.01451 -2.08502 Item Value Threshold Converged? Maximum Force 0.011650 0.000450 NO RMS Force 0.002110 0.000300 NO Maximum Displacement 0.229739 0.001800 NO RMS Displacement 0.037348 0.001200 NO Predicted change in Energy=-4.914155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.741500 1.126239 -2.086208 2 6 0 0.343927 0.758221 -1.618542 3 6 0 0.341498 -0.795576 -1.609849 4 6 0 1.737520 -1.172422 -2.074575 5 8 0 2.488695 -0.025136 -2.240782 6 1 0 -0.383332 1.174795 -2.300097 7 1 0 -0.387119 -1.218218 -2.286351 8 8 0 2.196810 2.205420 -2.296958 9 8 0 2.190749 -2.255541 -2.269113 10 6 0 0.086242 -1.302349 -0.170439 11 6 0 0.090631 1.282240 -0.185353 12 6 0 1.115766 0.649785 0.738832 13 6 0 1.113349 -0.663287 0.745978 14 1 0 0.120113 -2.381883 -0.130856 15 1 0 0.128445 2.362024 -0.157973 16 1 0 1.805152 1.251587 1.295622 17 1 0 1.800207 -1.261485 1.309711 18 6 0 -1.317958 -0.786798 0.230937 19 1 0 -2.055690 -1.173823 -0.464205 20 1 0 -1.560838 -1.160928 1.215765 21 6 0 -1.314955 0.776105 0.223103 22 1 0 -1.554534 1.160909 1.204701 23 1 0 -2.052420 1.158949 -0.474525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518999 0.000000 3 C 2.424932 1.553822 0.000000 4 C 2.298694 2.424345 1.518835 0.000000 5 O 1.381252 2.366613 2.366877 1.381359 0.000000 6 H 2.136122 1.080258 2.210018 3.171482 3.113180 7 H 3.172941 2.210590 1.080354 2.135659 3.113812 8 O 1.190107 2.447000 3.594478 3.416169 2.250274 9 O 3.416389 3.593988 2.446601 1.190129 2.250395 10 C 3.508288 2.531669 1.547215 2.523754 3.418972 11 C 2.522489 1.546863 2.531687 3.508100 3.418293 12 C 2.932474 2.482882 2.864413 3.409146 3.349410 13 C 3.408556 2.864201 2.482574 2.933313 3.349559 14 H 4.331191 3.481890 2.180093 2.803007 3.951737 15 H 2.801286 2.179881 3.481921 4.330681 3.950621 16 H 3.384750 3.297110 3.843816 4.151941 3.821440 17 H 4.151739 3.843778 3.296777 3.386038 3.822116 18 C 4.288257 2.927373 2.478379 3.847082 4.602187 19 H 4.726503 3.289901 2.683669 4.120890 5.012698 20 H 5.199961 3.917212 3.425851 4.658931 5.443937 21 C 3.846742 2.478682 2.928093 4.288785 4.602223 22 H 4.657802 3.425932 3.917201 5.199587 5.442954 23 H 4.122186 2.685486 3.292411 4.728540 5.014323 6 7 8 9 10 6 H 0.000000 7 H 2.393055 0.000000 8 O 2.778368 4.289300 0.000000 9 O 4.288829 2.778802 4.461051 0.000000 10 C 3.300331 2.169846 4.613135 3.121210 0.000000 11 C 2.169867 3.300716 3.122038 4.611772 2.584636 12 C 3.428997 3.860030 3.578363 4.317898 2.386948 13 C 3.859685 3.428465 4.320049 3.575868 1.517620 14 H 4.196311 2.501512 5.481607 2.979201 1.080791 15 H 2.502024 4.196896 2.979583 5.480138 3.664638 16 H 4.210053 4.872014 3.737623 5.015572 3.409776 17 H 4.871757 4.209268 5.018445 3.734789 2.264993 18 C 3.335791 2.718331 5.262814 4.551756 1.548766 19 H 3.418083 2.471097 5.732540 4.739204 2.165800 20 H 4.382169 3.694011 6.147474 5.236120 2.157414 21 C 2.719083 3.336999 4.552597 5.262316 2.537360 22 H 3.695336 4.382984 5.236907 6.145458 3.263556 23 H 2.473624 3.421529 4.740497 5.734437 3.274802 11 12 13 14 15 11 C 0.000000 12 C 1.518229 0.000000 13 C 2.387134 1.313094 0.000000 14 H 3.664647 3.307370 2.170007 0.000000 15 H 1.080793 2.170444 3.307518 4.743993 0.000000 16 H 2.265791 1.071183 2.108896 4.251624 2.481402 17 H 3.410045 2.108866 1.071172 2.480574 4.251906 18 C 2.537388 2.871366 2.488328 2.177898 3.486892 19 H 3.273637 3.851101 3.430452 2.510906 4.167306 20 H 3.264897 3.266551 2.760367 2.475826 4.141500 21 C 1.548768 2.488039 2.870872 3.486774 2.178018 22 H 2.157207 2.758402 3.264310 4.139992 2.476282 23 H 2.165985 3.430581 3.851268 4.168393 2.510730 16 17 18 19 20 16 H 0.000000 17 H 2.513116 0.000000 18 C 3.878451 3.333473 0.000000 19 H 4.887300 4.245281 1.085016 0.000000 20 H 4.142040 3.363862 1.081133 1.751383 0.000000 21 C 3.333384 3.877721 1.562925 2.196201 2.190418 22 H 3.362139 4.139240 2.190376 2.913311 2.321872 23 H 4.245334 4.887201 2.196142 2.332797 2.912140 21 22 23 21 C 0.000000 22 H 1.081207 0.000000 23 H 1.084947 1.751483 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 1.456617 1.149127 -0.184744 2 6 0 0.112709 0.776955 -0.787038 3 6 0 0.112223 -0.776867 -0.787607 4 6 0 1.456444 -1.149566 -0.186751 5 8 0 2.116778 -0.000544 0.202942 6 1 0 0.036246 1.196586 -1.779520 7 1 0 0.035222 -1.196469 -1.780164 8 8 0 1.929510 2.229975 -0.028238 9 8 0 1.926832 -2.231075 -0.027127 10 6 0 -1.047141 -1.292045 0.098023 11 6 0 -1.045768 1.292590 0.098871 12 6 0 -0.913069 0.656034 1.470807 13 6 0 -0.913612 -0.657060 1.469932 14 1 0 -1.043984 -2.371749 0.146386 15 1 0 -1.041434 2.372243 0.148318 16 1 0 -0.784805 1.255426 2.349277 17 1 0 -0.786360 -1.257689 2.347691 18 6 0 -2.355171 -0.780295 -0.554543 19 1 0 -2.426441 -1.164185 -1.566871 20 1 0 -3.198521 -1.160249 0.005140 21 6 0 -2.354885 0.782629 -0.552922 22 1 0 -3.197128 1.161619 0.009218 23 1 0 -2.427835 1.168610 -1.564261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2905411 0.9117713 0.6744876 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 835.5705910611 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.14D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000234 0.004405 0.000648 Ang= -0.51 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.719974965 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0018 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 0.000647547 0.002655398 0.000762663 2 6 0.002520408 -0.009062881 -0.001749109 3 6 0.002435036 0.009129837 -0.002079002 4 6 0.001083698 -0.002889530 0.001927056 5 8 -0.003643536 -0.000084956 -0.003487366 6 1 0.000076378 0.000422445 -0.000601311 7 1 0.000039879 -0.000281431 -0.000558854 8 8 -0.000447531 -0.000416521 0.001849108 9 8 -0.000526011 0.000512010 0.001408957 10 6 -0.000119899 -0.002235064 0.004339248 11 6 -0.000123647 0.002141404 0.004746670 12 6 0.000430318 0.007843377 -0.003756476 13 6 0.000493984 -0.007810588 -0.003340468 14 1 0.001392127 0.000462338 -0.002324418 15 1 0.001370330 -0.000495205 -0.002318481 16 1 -0.001388577 0.000448681 0.001134467 17 1 -0.001345685 -0.000413344 0.001133359 18 6 -0.001314386 0.002178222 0.000403553 19 1 0.000217831 0.000365869 0.000686446 20 1 -0.000317217 0.000188650 0.000362815 21 6 -0.001334292 -0.002127558 0.000502270 22 1 -0.000339573 -0.000194068 0.000306355 23 1 0.000192818 -0.000337084 0.000652519 ------------------------------------------------------------------- Cartesian Forces: Max 0.009129837 RMS 0.002623777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006296844 RMS 0.001029340 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -4.74D-03 DEPred=-4.91D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 5.69D-01 DXNew= 3.1538D+00 1.7077D+00 Trust test= 9.66D-01 RLast= 5.69D-01 DXMaxT set to 1.88D+00 ITU= 1 1 -1 1 0 0 1 1 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00568 0.01001 0.01037 0.01546 0.01948 Eigenvalues --- 0.02076 0.02200 0.02968 0.03206 0.03441 Eigenvalues --- 0.03805 0.03984 0.04613 0.04727 0.04932 Eigenvalues --- 0.05023 0.05204 0.05387 0.05513 0.05678 Eigenvalues --- 0.06343 0.06586 0.07767 0.07809 0.08118 Eigenvalues --- 0.08439 0.08883 0.10263 0.10572 0.10860 Eigenvalues --- 0.14368 0.15920 0.16078 0.16318 0.18912 Eigenvalues --- 0.21286 0.21580 0.23331 0.24914 0.24998 Eigenvalues --- 0.25419 0.27986 0.30792 0.32890 0.33738 Eigenvalues --- 0.35274 0.35324 0.35325 0.35489 0.36687 Eigenvalues --- 0.36691 0.36867 0.36876 0.37873 0.38611 Eigenvalues --- 0.41644 0.45898 0.46054 0.51077 0.51446 Eigenvalues --- 0.56892 1.12164 1.13115 RFO step: Lambda=-1.77832118D-03 EMin= 5.67540240D-03 Quartic linear search produced a step of 0.10093. Iteration 1 RMS(Cart)= 0.01785419 RMS(Int)= 0.00055901 Iteration 2 RMS(Cart)= 0.00066906 RMS(Int)= 0.00027373 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00027373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87049 -0.00140 0.00120 -0.00516 -0.00392 2.86657 R2 2.61019 -0.00002 -0.00100 0.00119 0.00012 2.61031 R3 2.24898 -0.00088 -0.00008 -0.00110 -0.00118 2.24780 R4 2.93630 -0.00457 -0.00066 -0.01688 -0.01767 2.91863 R5 2.04139 0.00049 -0.00056 0.00387 0.00331 2.04470 R6 2.92315 0.00235 -0.00353 0.01583 0.01223 2.93538 R7 2.87018 -0.00129 0.00114 -0.00495 -0.00380 2.86639 R8 2.04157 0.00043 -0.00047 0.00352 0.00305 2.04462 R9 2.92381 0.00216 -0.00369 0.01486 0.01109 2.93490 R10 2.61039 -0.00015 -0.00091 0.00082 -0.00017 2.61022 R11 2.24902 -0.00090 -0.00007 -0.00110 -0.00117 2.24785 R12 2.86789 -0.00279 -0.00012 -0.01147 -0.01154 2.85634 R13 2.04240 -0.00050 0.00002 -0.00132 -0.00130 2.04110 R14 2.92674 0.00203 0.00180 0.00565 0.00748 2.93423 R15 2.86904 -0.00300 -0.00013 -0.01182 -0.01190 2.85714 R16 2.04240 -0.00051 0.00003 -0.00132 -0.00130 2.04111 R17 2.92675 0.00200 0.00182 0.00554 0.00740 2.93415 R18 2.48139 0.00630 -0.00309 0.02268 0.01970 2.50109 R19 2.02424 -0.00005 -0.00004 -0.00068 -0.00072 2.02352 R20 2.02422 -0.00004 -0.00002 -0.00076 -0.00078 2.02344 R21 2.05038 -0.00072 -0.00023 -0.00186 -0.00209 2.04829 R22 2.04305 0.00034 -0.00009 -0.00002 -0.00011 2.04294 R23 2.95350 -0.00173 0.00188 -0.00992 -0.00793 2.94557 R24 2.04318 0.00028 -0.00006 -0.00034 -0.00040 2.04278 R25 2.05025 -0.00067 -0.00026 -0.00152 -0.00178 2.04847 A1 1.90732 -0.00151 0.00077 -0.00592 -0.00631 1.90101 A2 2.24748 -0.00001 -0.00030 -0.00079 -0.00052 2.24696 A3 2.12834 0.00152 -0.00046 0.00665 0.00675 2.13509 A4 1.81876 0.00110 -0.00014 0.00588 0.00526 1.82402 A5 1.90894 -0.00009 -0.00534 -0.00330 -0.00877 1.90017 A6 1.93247 -0.00123 0.00306 -0.01042 -0.00703 1.92543 A7 1.96936 -0.00034 -0.00506 0.00322 -0.00195 1.96741 A8 1.91062 0.00060 0.00050 0.00139 0.00192 1.91254 A9 1.92163 -0.00003 0.00694 0.00289 0.00983 1.93146 A10 1.81828 0.00121 -0.00025 0.00696 0.00622 1.82450 A11 1.97007 -0.00043 -0.00498 0.00167 -0.00343 1.96665 A12 1.91028 0.00065 0.00062 0.00203 0.00268 1.91296 A13 1.90840 -0.00002 -0.00540 -0.00151 -0.00703 1.90138 A14 1.93374 -0.00140 0.00311 -0.01322 -0.00979 1.92395 A15 1.92107 -0.00001 0.00687 0.00362 0.01050 1.93157 A16 1.90770 -0.00160 0.00084 -0.00651 -0.00689 1.90081 A17 2.24702 0.00012 -0.00039 0.00015 0.00033 2.24735 A18 2.12835 0.00149 -0.00045 0.00655 0.00667 2.13502 A19 1.96567 0.00094 0.00030 0.01015 0.00856 1.97423 A20 1.88830 -0.00066 -0.00082 -0.00474 -0.00547 1.88284 A21 1.93485 -0.00060 0.00530 -0.01605 -0.01071 1.92414 A22 1.85631 0.00063 0.00177 0.00168 0.00333 1.85963 A23 1.95765 0.00003 -0.00194 0.00588 0.00371 1.96136 A24 1.89331 0.00001 -0.00146 0.00183 0.00038 1.89368 A25 1.92988 0.00061 -0.00257 0.01118 0.00858 1.93846 A26 1.88842 -0.00069 -0.00084 -0.00493 -0.00567 1.88275 A27 1.93498 -0.00059 0.00536 -0.01620 -0.01079 1.92419 A28 1.85694 0.00063 0.00177 0.00134 0.00299 1.85992 A29 1.95750 0.00000 -0.00199 0.00617 0.00396 1.96146 A30 1.89243 0.00007 -0.00147 0.00249 0.00102 1.89345 A31 1.93004 0.00059 -0.00257 0.01092 0.00830 1.93834 A32 2.00274 -0.00061 0.00063 -0.00171 -0.00111 2.00163 A33 2.11405 -0.00018 -0.00006 -0.00226 -0.00308 2.11097 A34 2.16537 0.00081 0.00057 0.00541 0.00521 2.17059 A35 2.00319 -0.00074 0.00062 -0.00220 -0.00160 2.00159 A36 2.11368 -0.00009 -0.00003 -0.00208 -0.00286 2.11081 A37 2.16533 0.00084 0.00054 0.00566 0.00544 2.17078 A38 1.90889 0.00016 0.00055 0.00254 0.00310 1.91199 A39 1.90135 0.00014 -0.00180 0.00308 0.00128 1.90263 A40 1.90692 0.00018 -0.00056 0.00181 0.00123 1.90815 A41 1.88328 -0.00004 0.00046 0.00313 0.00357 1.88685 A42 1.93349 -0.00081 0.00066 -0.00351 -0.00286 1.93063 A43 1.92948 0.00037 0.00067 -0.00687 -0.00620 1.92329 A44 1.90695 0.00010 -0.00054 0.00145 0.00089 1.90784 A45 1.90099 0.00016 -0.00178 0.00323 0.00145 1.90244 A46 1.90921 0.00019 0.00053 0.00254 0.00307 1.91228 A47 1.92935 0.00040 0.00065 -0.00653 -0.00589 1.92347 A48 1.93348 -0.00078 0.00067 -0.00344 -0.00277 1.93070 A49 1.88343 -0.00006 0.00046 0.00294 0.00338 1.88681 D1 -0.06453 0.00061 0.00513 0.04674 0.05176 -0.01277 D2 -2.17447 0.00044 0.01429 0.04133 0.05555 -2.11892 D3 1.98809 0.00134 0.00707 0.04662 0.05352 2.04162 D4 3.08684 0.00045 0.00437 0.05454 0.05884 -3.13750 D5 0.97690 0.00028 0.01353 0.04913 0.06264 1.03953 D6 -1.14372 0.00117 0.00631 0.05442 0.06061 -1.08312 D7 0.11395 -0.00114 -0.00887 -0.08447 -0.09351 0.02044 D8 -3.03663 -0.00100 -0.00817 -0.09168 -0.10009 -3.13672 D9 -0.00087 0.00010 -0.00010 0.00270 0.00260 0.00173 D10 -2.06938 -0.00040 0.00959 -0.00065 0.00899 -2.06039 D11 2.06781 -0.00056 0.00365 -0.00796 -0.00415 2.06366 D12 2.06821 0.00049 -0.00969 0.00402 -0.00572 2.06249 D13 -0.00029 -0.00001 0.00000 0.00068 0.00067 0.00038 D14 -2.14629 -0.00017 -0.00594 -0.00664 -0.01247 -2.15876 D15 -2.06851 0.00065 -0.00381 0.01099 0.00703 -2.06148 D16 2.14618 0.00015 0.00588 0.00765 0.01342 2.15959 D17 0.00018 -0.00002 -0.00005 0.00033 0.00028 0.00046 D18 -1.04831 -0.00009 -0.00233 0.00229 0.00024 -1.04806 D19 1.10507 -0.00093 -0.00194 -0.00376 -0.00544 1.09963 D20 -3.07870 -0.00016 -0.00113 0.00113 0.00032 -3.07838 D21 0.94722 0.00089 -0.00056 0.00436 0.00374 0.95096 D22 3.10059 0.00005 -0.00017 -0.00170 -0.00194 3.09865 D23 -1.08318 0.00083 0.00064 0.00320 0.00382 -1.07936 D24 3.12174 0.00085 -0.00195 0.01134 0.00938 3.13113 D25 -1.00806 0.00001 -0.00156 0.00529 0.00370 -1.00437 D26 1.09135 0.00079 -0.00074 0.01019 0.00946 1.10081 D27 0.06603 -0.00079 -0.00495 -0.05139 -0.05621 0.00982 D28 -3.09198 -0.00026 -0.00524 -0.03800 -0.04320 -3.13519 D29 2.17626 -0.00062 -0.01412 -0.04628 -0.06031 2.11595 D30 -0.98175 -0.00009 -0.01441 -0.03290 -0.04731 -1.02906 D31 -1.98653 -0.00155 -0.00699 -0.05128 -0.05807 -2.04460 D32 1.13864 -0.00102 -0.00728 -0.03789 -0.04506 1.09357 D33 -0.94772 -0.00086 0.00063 -0.00476 -0.00407 -0.95180 D34 -3.10112 -0.00007 0.00022 0.00143 0.00173 -3.09939 D35 1.08331 -0.00085 -0.00056 -0.00410 -0.00463 1.07868 D36 1.04773 0.00019 0.00236 -0.00258 -0.00052 1.04721 D37 -1.10567 0.00099 0.00195 0.00361 0.00528 -1.10039 D38 3.07876 0.00020 0.00118 -0.00192 -0.00107 3.07769 D39 -3.12254 -0.00076 0.00190 -0.01074 -0.00883 -3.13137 D40 1.00725 0.00003 0.00149 -0.00455 -0.00303 1.00422 D41 -1.09150 -0.00075 0.00072 -0.01008 -0.00939 -1.10089 D42 -0.11458 0.00122 0.00879 0.08642 0.09533 -0.01925 D43 3.04210 0.00075 0.00905 0.07418 0.08339 3.12549 D44 1.00321 0.00015 -0.00051 0.00231 0.00167 1.00488 D45 -2.09261 -0.00031 -0.01211 -0.02985 -0.04195 -2.13455 D46 -3.14043 -0.00104 0.00434 -0.01739 -0.01317 3.12958 D47 0.04694 -0.00150 -0.00726 -0.04955 -0.05679 -0.00985 D48 -1.00368 -0.00025 -0.00140 0.00186 0.00042 -1.00326 D49 2.18369 -0.00071 -0.01300 -0.03031 -0.04320 2.14049 D50 1.03716 0.00038 0.00217 0.00262 0.00476 1.04192 D51 3.09177 0.00050 0.00201 0.00962 0.01161 3.10338 D52 -1.08191 0.00116 0.00136 0.00422 0.00557 -1.07634 D53 3.06483 -0.00006 0.00143 -0.00113 0.00031 3.06514 D54 -1.16374 0.00007 0.00126 0.00588 0.00715 -1.15659 D55 0.94576 0.00072 0.00062 0.00048 0.00111 0.94687 D56 -1.06481 0.00038 -0.00387 0.01469 0.01084 -1.05397 D57 0.98981 0.00050 -0.00403 0.02169 0.01769 1.00749 D58 3.09931 0.00115 -0.00468 0.01629 0.01165 3.11096 D59 -1.00272 -0.00017 0.00054 -0.00325 -0.00259 -1.00532 D60 2.09224 0.00032 0.01214 0.02998 0.04210 2.13434 D61 3.14076 0.00105 -0.00436 0.01657 0.01234 -3.13009 D62 -0.04746 0.00154 0.00724 0.04981 0.05703 0.00957 D63 1.00451 0.00025 0.00141 -0.00296 -0.00152 1.00300 D64 -2.18371 0.00074 0.01301 0.03028 0.04318 -2.14053 D65 1.07994 -0.00116 -0.00133 -0.00317 -0.00449 1.07546 D66 -3.09410 -0.00051 -0.00198 -0.00829 -0.01025 -3.10435 D67 -1.03933 -0.00038 -0.00215 -0.00143 -0.00355 -1.04288 D68 -0.94776 -0.00072 -0.00056 0.00065 0.00006 -0.94770 D69 1.16138 -0.00007 -0.00122 -0.00447 -0.00570 1.15568 D70 -3.06703 0.00006 -0.00139 0.00239 0.00100 -3.06604 D71 -3.10064 -0.00115 0.00479 -0.01577 -0.01103 -3.11166 D72 -0.99150 -0.00050 0.00413 -0.02089 -0.01679 -1.00829 D73 1.06327 -0.00037 0.00396 -0.01403 -0.01009 1.05318 D74 -0.00028 0.00003 -0.00003 0.00074 0.00071 0.00043 D75 3.09399 0.00047 0.01190 0.03374 0.04578 3.13977 D76 -3.09369 -0.00044 -0.01196 -0.03337 -0.04547 -3.13916 D77 0.00059 0.00000 -0.00003 -0.00037 -0.00040 0.00019 D78 0.00140 -0.00002 -0.00003 -0.00060 -0.00063 0.00076 D79 -2.09036 -0.00052 0.00211 -0.00147 0.00065 -2.08972 D80 2.10590 -0.00020 0.00070 0.00132 0.00201 2.10791 D81 -2.10270 0.00018 -0.00078 -0.00271 -0.00347 -2.10618 D82 2.08872 -0.00033 0.00137 -0.00358 -0.00220 2.08653 D83 0.00181 -0.00001 -0.00004 -0.00079 -0.00083 0.00097 D84 2.09366 0.00050 -0.00220 0.00010 -0.00210 2.09156 D85 0.00190 0.00000 -0.00005 -0.00077 -0.00082 0.00108 D86 -2.08502 0.00032 -0.00146 0.00202 0.00054 -2.08448 Item Value Threshold Converged? Maximum Force 0.006297 0.000450 NO RMS Force 0.001029 0.000300 NO Maximum Displacement 0.119231 0.001800 NO RMS Displacement 0.017753 0.001200 NO Predicted change in Energy=-1.004715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.739922 1.128977 -2.088482 2 6 0 0.344642 0.753539 -1.626635 3 6 0 0.342607 -0.790905 -1.617407 4 6 0 1.737412 -1.176174 -2.072212 5 8 0 2.466334 -0.025998 -2.303876 6 1 0 -0.376471 1.168337 -2.318506 7 1 0 -0.379548 -1.211267 -2.304752 8 8 0 2.206229 2.212119 -2.244146 9 8 0 2.198009 -2.262426 -2.223335 10 6 0 0.087823 -1.303051 -0.173504 11 6 0 0.091812 1.283043 -0.188388 12 6 0 1.120285 0.655089 0.724768 13 6 0 1.117907 -0.668406 0.732487 14 1 0 0.126352 -2.382153 -0.147445 15 1 0 0.133845 2.362244 -0.174598 16 1 0 1.785005 1.261724 1.305074 17 1 0 1.780230 -1.270761 1.319872 18 6 0 -1.316689 -0.784637 0.238259 19 1 0 -2.061098 -1.168765 -0.449606 20 1 0 -1.551739 -1.152221 1.227381 21 6 0 -1.314162 0.774069 0.229955 22 1 0 -1.546901 1.153081 1.215212 23 1 0 -2.058048 1.153368 -0.461295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516925 0.000000 3 C 2.420815 1.544473 0.000000 4 C 2.305210 2.421186 1.516826 0.000000 5 O 1.381317 2.359642 2.359351 1.381268 0.000000 6 H 2.129220 1.082011 2.201646 3.166370 3.083536 7 H 3.164753 2.201081 1.081968 2.129983 3.082841 8 O 1.189483 2.444234 3.589435 3.424891 2.253972 9 O 3.424857 3.589856 2.444389 1.189509 2.253907 10 C 3.508751 2.531227 1.553082 2.518399 3.438991 11 C 2.519992 1.553336 2.531059 3.507783 3.439074 12 C 2.919400 2.477984 2.860326 3.399627 3.383550 13 C 3.402257 2.861000 2.477518 2.916839 3.383850 14 H 4.324265 3.473934 2.177068 2.784713 3.959441 15 H 2.786285 2.177332 3.473849 4.323513 3.959549 16 H 3.396451 3.305724 3.851583 4.165534 3.891909 17 H 4.168602 3.852350 3.305242 3.393672 3.892521 18 C 4.291679 2.933230 2.489337 3.849560 4.620524 19 H 4.734267 3.296701 2.698951 4.130567 5.024129 20 H 5.199407 3.920917 3.436846 4.659013 5.466540 21 C 3.850784 2.489775 2.933731 4.291331 4.620882 22 H 4.660277 3.437101 3.920849 5.198010 5.466285 23 H 4.131937 2.700148 3.298475 4.735751 5.025539 6 7 8 9 10 6 H 0.000000 7 H 2.379646 0.000000 8 O 2.786637 4.290627 0.000000 9 O 4.290354 2.784845 4.474601 0.000000 10 C 3.305202 2.183822 4.596914 3.094365 0.000000 11 C 2.183999 3.304960 3.091938 4.598633 2.586140 12 C 3.430046 3.861446 3.523927 4.285405 2.388971 13 C 3.862039 3.429561 4.282781 3.527662 1.511511 14 H 4.191935 2.506169 5.461628 2.935203 1.080104 15 H 2.506427 4.191790 2.932634 5.463119 3.665584 16 H 4.220312 4.881784 3.698330 5.003986 3.412431 17 H 4.882453 4.219724 5.001414 3.703006 2.257311 18 C 3.351890 2.743565 5.249174 4.538326 1.552725 19 H 3.434065 2.504193 5.732437 4.741540 2.170744 20 H 4.397676 3.722026 6.123120 5.215420 2.161803 21 C 2.743969 3.352581 4.536773 5.251122 2.538261 22 H 3.722540 4.398068 5.212936 6.124839 3.260896 23 H 2.505425 3.436159 4.741684 5.734671 3.274383 11 12 13 14 15 11 C 0.000000 12 C 1.511931 0.000000 13 C 2.389359 1.323520 0.000000 14 H 3.665588 3.312626 2.166654 0.000000 15 H 1.080107 2.167095 3.313008 4.744480 0.000000 16 H 2.257827 1.070801 2.120914 4.258964 2.475258 17 H 3.412846 2.120984 1.070758 2.474575 4.259431 18 C 2.537953 2.871992 2.486972 2.187051 3.489607 19 H 3.273320 3.850558 3.428379 2.519633 4.166705 20 H 3.261314 3.264766 2.757899 2.493765 4.142245 21 C 1.552684 2.487072 2.871974 3.489878 2.186935 22 H 2.161566 2.757247 3.263747 4.141798 2.493703 23 H 2.170989 3.428823 3.851061 4.167735 2.519517 16 17 18 19 20 16 H 0.000000 17 H 2.532533 0.000000 18 C 3.866030 3.316189 0.000000 19 H 4.876340 4.230515 1.083909 0.000000 20 H 4.119104 3.335360 1.081077 1.752714 0.000000 21 C 3.316402 3.865813 1.558730 2.189594 2.182176 22 H 3.334888 4.117738 2.182244 2.902928 2.305339 23 H 4.230940 4.876611 2.189715 2.322165 2.902364 21 22 23 21 C 0.000000 22 H 1.080995 0.000000 23 H 1.084003 1.752698 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 1.456047 1.153166 -0.190521 2 6 0 0.117588 0.771916 -0.794041 3 6 0 0.118391 -0.772556 -0.792699 4 6 0 1.455947 -1.152041 -0.186321 5 8 0 2.143413 0.001099 0.138580 6 1 0 0.051340 1.188990 -1.790238 7 1 0 0.052934 -1.190654 -1.788472 8 8 0 1.898957 2.238239 0.012742 9 8 0 1.903575 -2.236359 0.010693 10 6 0 -1.042347 -1.293485 0.098023 11 6 0 -1.043647 1.292655 0.096586 12 6 0 -0.899217 0.661873 1.463038 13 6 0 -0.898868 -0.661646 1.463621 14 1 0 -1.025593 -2.372627 0.140414 15 1 0 -1.027952 2.371852 0.138010 16 1 0 -0.804789 1.266719 2.341594 17 1 0 -0.804305 -1.265814 2.342577 18 6 0 -2.358707 -0.780636 -0.546289 19 1 0 -2.440415 -1.162549 -1.557390 20 1 0 -3.198362 -1.154375 0.022944 21 6 0 -2.359851 0.778094 -0.546580 22 1 0 -3.199320 1.150965 0.023341 23 1 0 -2.443107 1.159614 -1.557803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2898512 0.9159134 0.6750187 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 835.8562994085 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000238 -0.000573 -0.000469 Ang= 0.09 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.721007911 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0019 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 -0.000181929 -0.000704170 0.001499752 2 6 0.000339409 -0.004192069 0.000150649 3 6 0.000465934 0.004115839 0.000621209 4 6 -0.000843701 0.000778344 -0.000780149 5 8 0.000971188 0.000042767 -0.002026369 6 1 -0.000285435 0.000377306 0.001198560 7 1 -0.000102753 -0.000522694 0.001120859 8 8 0.000428977 -0.000311662 0.000223799 9 8 0.000628494 0.000353999 0.001074652 10 6 -0.002487738 -0.001370634 -0.001622930 11 6 -0.002049929 0.001413533 -0.001691110 12 6 -0.000031949 -0.005765919 0.000467421 13 6 0.000069840 0.005896862 0.000432031 14 1 0.000722674 0.000137731 -0.001246772 15 1 0.000767309 -0.000166785 -0.001234548 16 1 0.000168272 -0.000345276 0.000295766 17 1 0.000216265 0.000360726 0.000321489 18 6 0.000651294 0.000575157 0.000314027 19 1 0.000095599 -0.000550350 0.000295285 20 1 -0.000210762 -0.000795049 0.000047636 21 6 0.000719203 -0.000652919 0.000128909 22 1 -0.000209139 0.000800475 0.000093315 23 1 0.000158878 0.000524786 0.000316518 ------------------------------------------------------------------- Cartesian Forces: Max 0.005896862 RMS 0.001460325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005217082 RMS 0.000662374 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 DE= -1.03D-03 DEPred=-1.00D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 3.1538D+00 9.2263D-01 Trust test= 1.03D+00 RLast= 3.08D-01 DXMaxT set to 1.88D+00 ITU= 1 1 1 -1 1 0 0 1 1 0 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00566 0.00763 0.01034 0.01541 0.02043 Eigenvalues --- 0.02072 0.02240 0.02974 0.03219 0.03448 Eigenvalues --- 0.03797 0.04005 0.04404 0.04713 0.04934 Eigenvalues --- 0.04947 0.05145 0.05367 0.05437 0.05675 Eigenvalues --- 0.06278 0.06621 0.07759 0.07823 0.08075 Eigenvalues --- 0.08511 0.09383 0.10388 0.10496 0.10898 Eigenvalues --- 0.14325 0.16000 0.16214 0.16273 0.18915 Eigenvalues --- 0.21275 0.21870 0.23327 0.24968 0.25001 Eigenvalues --- 0.27105 0.27988 0.30816 0.33714 0.34186 Eigenvalues --- 0.35241 0.35324 0.35325 0.35488 0.36678 Eigenvalues --- 0.36687 0.36874 0.36885 0.37873 0.38204 Eigenvalues --- 0.41896 0.45981 0.46256 0.51191 0.51840 Eigenvalues --- 0.61460 1.12162 1.13067 RFO step: Lambda=-5.90883250D-04 EMin= 5.65961421D-03 Quartic linear search produced a step of 0.12889. Iteration 1 RMS(Cart)= 0.01245162 RMS(Int)= 0.00032343 Iteration 2 RMS(Cart)= 0.00039629 RMS(Int)= 0.00012360 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00012360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86657 0.00050 -0.00051 0.00138 0.00084 2.86741 R2 2.61031 -0.00067 0.00002 -0.00045 -0.00047 2.60984 R3 2.24780 -0.00014 -0.00015 0.00023 0.00008 2.24788 R4 2.91863 -0.00303 -0.00228 -0.01103 -0.01334 2.90529 R5 2.04470 -0.00043 0.00043 -0.00150 -0.00107 2.04363 R6 2.93538 -0.00126 0.00158 0.00107 0.00262 2.93800 R7 2.86639 0.00051 -0.00049 0.00155 0.00111 2.86749 R8 2.04462 -0.00044 0.00039 -0.00148 -0.00109 2.04354 R9 2.93490 -0.00103 0.00143 0.00220 0.00361 2.93851 R10 2.61022 -0.00059 -0.00002 -0.00025 -0.00027 2.60995 R11 2.24785 -0.00022 -0.00015 0.00017 0.00002 2.24786 R12 2.85634 0.00114 -0.00149 0.00196 0.00046 2.85680 R13 2.04110 -0.00014 -0.00017 -0.00083 -0.00100 2.04010 R14 2.93423 -0.00048 0.00096 0.00105 0.00205 2.93627 R15 2.85714 0.00087 -0.00153 0.00140 -0.00014 2.85699 R16 2.04111 -0.00015 -0.00017 -0.00086 -0.00103 2.04008 R17 2.93415 -0.00044 0.00095 0.00111 0.00209 2.93624 R18 2.50109 -0.00522 0.00254 -0.01344 -0.01093 2.49016 R19 2.02352 0.00007 -0.00009 0.00028 0.00019 2.02371 R20 2.02344 0.00011 -0.00010 0.00041 0.00031 2.02375 R21 2.04829 -0.00006 -0.00027 -0.00059 -0.00086 2.04743 R22 2.04294 0.00036 -0.00001 0.00158 0.00157 2.04451 R23 2.94557 0.00050 -0.00102 0.00551 0.00456 2.95014 R24 2.04278 0.00041 -0.00005 0.00178 0.00172 2.04451 R25 2.04847 -0.00013 -0.00023 -0.00083 -0.00106 2.04740 A1 1.90101 0.00090 -0.00081 0.00207 0.00058 1.90159 A2 2.24696 0.00004 -0.00007 0.00093 0.00116 2.24812 A3 2.13509 -0.00094 0.00087 -0.00279 -0.00162 2.13347 A4 1.82402 -0.00006 0.00068 0.00091 0.00133 1.82535 A5 1.90017 0.00030 -0.00113 0.00317 0.00208 1.90225 A6 1.92543 -0.00020 -0.00091 -0.00018 -0.00092 1.92451 A7 1.96741 0.00041 -0.00025 0.00381 0.00362 1.97103 A8 1.91254 0.00035 0.00025 0.00294 0.00320 1.91574 A9 1.93146 -0.00077 0.00127 -0.00997 -0.00877 1.92270 A10 1.82450 -0.00017 0.00080 0.00028 0.00086 1.82536 A11 1.96665 0.00057 -0.00044 0.00555 0.00518 1.97182 A12 1.91296 0.00017 0.00035 0.00205 0.00239 1.91535 A13 1.90138 0.00010 -0.00091 -0.00078 -0.00164 1.89974 A14 1.92395 0.00013 -0.00126 0.00388 0.00276 1.92671 A15 1.93157 -0.00076 0.00135 -0.01021 -0.00892 1.92266 A16 1.90081 0.00095 -0.00089 0.00230 0.00075 1.90156 A17 2.24735 -0.00004 0.00004 0.00044 0.00062 2.24797 A18 2.13502 -0.00091 0.00086 -0.00283 -0.00183 2.13320 A19 1.97423 -0.00162 0.00110 -0.00447 -0.00428 1.96995 A20 1.88284 -0.00041 -0.00070 -0.00068 -0.00134 1.88149 A21 1.92414 -0.00047 -0.00138 -0.00847 -0.00987 1.91427 A22 1.85963 0.00078 0.00043 0.00375 0.00411 1.86375 A23 1.96136 0.00046 0.00048 0.00331 0.00374 1.96511 A24 1.89368 -0.00051 0.00005 -0.00805 -0.00800 1.88568 A25 1.93846 0.00015 0.00111 0.00990 0.01107 1.94952 A26 1.88275 -0.00033 -0.00073 -0.00080 -0.00149 1.88126 A27 1.92419 -0.00045 -0.00139 -0.00829 -0.00969 1.91450 A28 1.85992 0.00067 0.00038 0.00349 0.00381 1.86373 A29 1.96146 0.00042 0.00051 0.00302 0.00348 1.96494 A30 1.89345 -0.00050 0.00013 -0.00792 -0.00778 1.88567 A31 1.93834 0.00019 0.00107 0.01022 0.01136 1.94970 A32 2.00163 0.00036 -0.00014 0.00295 0.00281 2.00444 A33 2.11097 0.00029 -0.00040 0.00174 0.00127 2.11224 A34 2.17059 -0.00066 0.00067 -0.00469 -0.00408 2.16650 A35 2.00159 0.00041 -0.00021 0.00318 0.00297 2.00457 A36 2.11081 0.00031 -0.00037 0.00199 0.00155 2.11236 A37 2.17078 -0.00072 0.00070 -0.00516 -0.00453 2.16625 A38 1.91199 -0.00005 0.00040 -0.00226 -0.00186 1.91013 A39 1.90263 -0.00004 0.00017 -0.00176 -0.00160 1.90103 A40 1.90815 -0.00054 0.00016 -0.00079 -0.00065 1.90750 A41 1.88685 -0.00036 0.00046 -0.00605 -0.00561 1.88124 A42 1.93063 0.00025 -0.00037 0.00415 0.00381 1.93444 A43 1.92329 0.00074 -0.00080 0.00657 0.00575 1.92904 A44 1.90784 -0.00038 0.00011 -0.00007 0.00003 1.90787 A45 1.90244 -0.00012 0.00019 -0.00199 -0.00180 1.90064 A46 1.91228 -0.00007 0.00040 -0.00241 -0.00201 1.91027 A47 1.92347 0.00071 -0.00076 0.00613 0.00536 1.92883 A48 1.93070 0.00018 -0.00036 0.00412 0.00379 1.93449 A49 1.88681 -0.00032 0.00044 -0.00594 -0.00553 1.88128 D1 -0.01277 0.00045 0.00667 0.03262 0.03935 0.02658 D2 -2.11892 -0.00015 0.00716 0.02607 0.03331 -2.08561 D3 2.04162 0.00074 0.00690 0.03649 0.04340 2.08501 D4 -3.13750 0.00019 0.00758 0.01851 0.02613 -3.11138 D5 1.03953 -0.00041 0.00807 0.01196 0.02009 1.05962 D6 -1.08312 0.00048 0.00781 0.02238 0.03017 -1.05295 D7 0.02044 -0.00062 -0.01205 -0.05177 -0.06375 -0.04331 D8 -3.13672 -0.00036 -0.01290 -0.03871 -0.05154 3.09493 D9 0.00173 -0.00018 0.00034 -0.00486 -0.00452 -0.00279 D10 -2.06039 -0.00049 0.00116 -0.00696 -0.00577 -2.06616 D11 2.06366 -0.00003 -0.00053 0.00081 0.00034 2.06400 D12 2.06249 0.00035 -0.00074 0.00146 0.00069 2.06318 D13 0.00038 0.00005 0.00009 -0.00064 -0.00056 -0.00018 D14 -2.15876 0.00050 -0.00161 0.00713 0.00555 -2.15320 D15 -2.06148 -0.00009 0.00091 -0.00658 -0.00573 -2.06720 D16 2.15959 -0.00040 0.00173 -0.00868 -0.00698 2.15261 D17 0.00046 0.00006 0.00004 -0.00091 -0.00086 -0.00041 D18 -1.04806 -0.00042 0.00003 -0.00686 -0.00666 -1.05473 D19 1.09963 -0.00040 -0.00070 -0.00882 -0.00933 1.09030 D20 -3.07838 -0.00002 0.00004 0.00095 0.00117 -3.07722 D21 0.95096 -0.00040 0.00048 -0.00419 -0.00375 0.94721 D22 3.09865 -0.00038 -0.00025 -0.00615 -0.00642 3.09223 D23 -1.07936 0.00000 0.00049 0.00362 0.00408 -1.07528 D24 3.13113 -0.00016 0.00121 -0.00420 -0.00299 3.12814 D25 -1.00437 -0.00014 0.00048 -0.00616 -0.00565 -1.01002 D26 1.10081 0.00024 0.00122 0.00361 0.00484 1.10565 D27 0.00982 -0.00015 -0.00724 -0.02433 -0.03163 -0.02181 D28 -3.13519 -0.00059 -0.00557 -0.05514 -0.06076 3.08724 D29 2.11595 0.00048 -0.00777 -0.01807 -0.02592 2.09004 D30 -1.02906 0.00004 -0.00610 -0.04888 -0.05504 -1.08410 D31 -2.04460 -0.00032 -0.00748 -0.02877 -0.03626 -2.08086 D32 1.09357 -0.00076 -0.00581 -0.05958 -0.06539 1.02819 D33 -0.95180 0.00041 -0.00053 0.00570 0.00521 -0.94659 D34 -3.09939 0.00040 0.00022 0.00734 0.00757 -3.09182 D35 1.07868 0.00001 -0.00060 -0.00208 -0.00266 1.07603 D36 1.04721 0.00038 -0.00007 0.00937 0.00916 1.05637 D37 -1.10039 0.00037 0.00068 0.01101 0.01153 -1.08886 D38 3.07769 -0.00002 -0.00014 0.00159 0.00130 3.07899 D39 -3.13137 0.00009 -0.00114 0.00428 0.00314 -3.12824 D40 1.00422 0.00008 -0.00039 0.00593 0.00550 1.00972 D41 -1.10089 -0.00031 -0.00121 -0.00349 -0.00473 -1.10562 D42 -0.01925 0.00049 0.01229 0.04842 0.06065 0.04140 D43 3.12549 0.00089 0.01075 0.07685 0.08748 -3.07021 D44 1.00488 -0.00031 0.00022 -0.00455 -0.00438 1.00050 D45 -2.13455 0.00012 -0.00541 -0.00401 -0.00943 -2.14398 D46 3.12958 -0.00088 -0.00170 -0.01354 -0.01530 3.11428 D47 -0.00985 -0.00046 -0.00732 -0.01300 -0.02035 -0.03020 D48 -1.00326 -0.00074 0.00005 -0.00446 -0.00443 -1.00768 D49 2.14049 -0.00032 -0.00557 -0.00392 -0.00947 2.13102 D50 1.04192 0.00040 0.00061 0.00838 0.00899 1.05091 D51 3.10338 -0.00008 0.00150 -0.00129 0.00021 3.10359 D52 -1.07634 0.00047 0.00072 0.00518 0.00587 -1.07047 D53 3.06514 0.00007 0.00004 0.00556 0.00559 3.07073 D54 -1.15659 -0.00041 0.00092 -0.00411 -0.00318 -1.15977 D55 0.94687 0.00014 0.00014 0.00235 0.00247 0.94935 D56 -1.05397 0.00040 0.00140 0.01073 0.01210 -1.04187 D57 1.00749 -0.00008 0.00228 0.00107 0.00332 1.01081 D58 3.11096 0.00047 0.00150 0.00753 0.00898 3.11993 D59 -1.00532 0.00033 -0.00033 0.00491 0.00463 -1.00069 D60 2.13434 -0.00009 0.00543 0.00411 0.00955 2.14389 D61 -3.13009 0.00086 0.00159 0.01392 0.01558 -3.11451 D62 0.00957 0.00044 0.00735 0.01312 0.02050 0.03007 D63 1.00300 0.00069 -0.00020 0.00453 0.00435 1.00735 D64 -2.14053 0.00027 0.00557 0.00373 0.00927 -2.13125 D65 1.07546 -0.00047 -0.00058 -0.00432 -0.00488 1.07058 D66 -3.10435 0.00010 -0.00132 0.00191 0.00058 -3.10377 D67 -1.04288 -0.00040 -0.00046 -0.00784 -0.00830 -1.05118 D68 -0.94770 -0.00018 0.00001 -0.00130 -0.00127 -0.94896 D69 1.15568 0.00038 -0.00073 0.00494 0.00419 1.15988 D70 -3.06604 -0.00012 0.00013 -0.00482 -0.00469 -3.07072 D71 -3.11166 -0.00049 -0.00142 -0.00642 -0.00779 -3.11945 D72 -1.00829 0.00007 -0.00216 -0.00018 -0.00233 -1.01061 D73 1.05318 -0.00043 -0.00130 -0.00994 -0.01121 1.04197 D74 0.00043 -0.00001 0.00009 -0.00046 -0.00037 0.00006 D75 3.13977 -0.00045 0.00590 -0.00101 0.00487 -3.13855 D76 -3.13916 0.00043 -0.00586 0.00037 -0.00547 3.13856 D77 0.00019 -0.00001 -0.00005 -0.00019 -0.00024 -0.00005 D78 0.00076 -0.00002 -0.00008 -0.00089 -0.00097 -0.00020 D79 -2.08972 -0.00008 0.00008 -0.00217 -0.00207 -2.09179 D80 2.10791 -0.00025 0.00026 -0.00132 -0.00106 2.10685 D81 -2.10618 0.00023 -0.00045 -0.00019 -0.00065 -2.10682 D82 2.08653 0.00017 -0.00028 -0.00147 -0.00175 2.08478 D83 0.00097 0.00000 -0.00011 -0.00063 -0.00074 0.00024 D84 2.09156 0.00004 -0.00027 0.00049 0.00020 2.09177 D85 0.00108 -0.00001 -0.00011 -0.00079 -0.00090 0.00018 D86 -2.08448 -0.00019 0.00007 0.00005 0.00011 -2.08436 Item Value Threshold Converged? Maximum Force 0.005217 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.097478 0.001800 NO RMS Displacement 0.012470 0.001200 NO Predicted change in Energy=-3.175507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.741751 1.127539 -2.089885 2 6 0 0.346007 0.750580 -1.629224 3 6 0 0.342876 -0.786810 -1.621559 4 6 0 1.735814 -1.174066 -2.082317 5 8 0 2.453275 -0.025956 -2.355459 6 1 0 -0.376507 1.169999 -2.315942 7 1 0 -0.381203 -1.210879 -2.303675 8 8 0 2.216428 2.210320 -2.221190 9 8 0 2.212827 -2.259095 -2.182936 10 6 0 0.086303 -1.304335 -0.177832 11 6 0 0.091068 1.283998 -0.191297 12 6 0 1.114582 0.651525 0.724185 13 6 0 1.112063 -0.666193 0.731011 14 1 0 0.134032 -2.382769 -0.164356 15 1 0 0.142801 2.362317 -0.188802 16 1 0 1.776012 1.254191 1.312511 17 1 0 1.771350 -1.265046 1.325645 18 6 0 -1.317138 -0.786096 0.241814 19 1 0 -2.063717 -1.173706 -0.441015 20 1 0 -1.547868 -1.159737 1.230590 21 6 0 -1.314198 0.775024 0.233484 22 1 0 -1.543338 1.159848 1.218333 23 1 0 -2.059462 1.158177 -0.453260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517369 0.000000 3 C 2.416798 1.537413 0.000000 4 C 2.301625 2.416841 1.517413 0.000000 5 O 1.381067 2.360298 2.360358 1.381127 0.000000 6 H 2.130709 1.081443 2.197449 3.164035 3.072383 7 H 3.165571 2.197963 1.081392 2.128877 3.072620 8 O 1.189527 2.445351 3.585044 3.421161 2.252788 9 O 3.420506 3.584656 2.445298 1.189518 2.252662 10 C 3.508627 2.529163 1.554994 2.522880 3.461050 11 C 2.520688 1.554723 2.529289 3.510445 3.461156 12 C 2.922143 2.477711 2.857770 3.405167 3.425680 13 C 3.401681 2.857412 2.478060 2.926058 3.425646 14 H 4.314474 3.465350 2.171207 2.775832 3.966660 15 H 2.774064 2.171129 3.465519 4.316143 3.966930 16 H 3.404925 3.309433 3.850757 4.174076 3.943535 17 H 4.170273 3.850403 3.309872 3.409361 3.943461 18 C 4.296001 2.937381 2.495557 3.856504 4.641083 19 H 4.743004 3.304768 2.708332 4.138878 5.038417 20 H 5.203727 3.926145 3.442200 4.664561 5.491298 21 C 3.855014 2.495307 2.937074 4.297029 4.640910 22 H 4.662312 3.441759 3.925846 5.205217 5.490996 23 H 4.138683 2.708377 3.304410 4.743132 5.038385 6 7 8 9 10 6 H 0.000000 7 H 2.380914 0.000000 8 O 2.795453 4.296405 0.000000 9 O 4.298956 2.800416 4.469580 0.000000 10 C 3.302731 2.178647 4.589722 3.074754 0.000000 11 C 2.178471 3.302967 3.081509 4.584974 2.588372 12 C 3.425570 3.856664 3.509864 4.257839 2.386709 13 C 3.856340 3.425762 4.267252 3.498586 1.511756 14 H 4.184750 2.493086 5.446413 2.900233 1.079574 15 H 2.493196 4.185092 2.907513 5.442336 3.667103 16 H 4.219727 4.879237 3.687167 4.975152 3.409149 17 H 4.878922 4.219998 4.985609 3.673305 2.258621 18 C 3.354580 2.745165 5.246998 4.528774 1.553809 19 H 3.443106 2.510326 5.739364 4.743542 2.170003 20 H 4.402004 3.722197 6.118987 5.196496 2.162192 21 C 2.744966 3.354320 4.533301 5.242601 2.540534 22 H 3.721920 4.401755 5.202850 6.112820 3.267599 23 H 2.510391 3.442821 4.745084 5.737767 3.277824 11 12 13 14 15 11 C 0.000000 12 C 1.511856 0.000000 13 C 2.386698 1.317738 0.000000 14 H 3.667118 3.310275 2.169069 0.000000 15 H 1.079562 2.169035 3.310196 4.745157 0.000000 16 H 2.258620 1.070899 2.113492 4.254964 2.479770 17 H 3.409117 2.113372 1.070921 2.479963 4.254818 18 C 2.540850 2.865780 2.480869 2.195503 3.497050 19 H 3.278073 3.845873 3.422980 2.523583 4.175619 20 H 3.267983 3.259717 2.751072 2.504091 4.156670 21 C 1.553790 2.480929 2.865551 3.496756 2.195603 22 H 2.161886 2.750839 3.259304 4.156385 2.503802 23 H 2.170077 3.423102 3.845698 4.175306 2.523857 16 17 18 19 20 16 H 0.000000 17 H 2.519276 0.000000 18 C 3.857038 3.307996 0.000000 19 H 4.869605 4.223407 1.083456 0.000000 20 H 4.108763 3.322248 1.081907 1.749445 0.000000 21 C 3.308065 3.856851 1.561145 2.194146 2.189092 22 H 3.322025 4.108380 2.188939 2.910276 2.319622 23 H 4.223508 4.869458 2.194167 2.331919 2.910293 21 22 23 21 C 0.000000 22 H 1.081907 0.000000 23 H 1.083440 1.749459 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 1.460336 1.149159 -0.187702 2 6 0 0.121644 0.770357 -0.793358 3 6 0 0.119610 -0.767050 -0.797217 4 6 0 1.459012 -1.152446 -0.197205 5 8 0 2.168325 -0.003190 0.091925 6 1 0 0.051782 1.194307 -1.785781 7 1 0 0.048476 -1.186598 -1.791364 8 8 0 1.895084 2.232399 0.041556 9 8 0 1.882432 -2.237161 0.045822 10 6 0 -1.043420 -1.292982 0.090908 11 6 0 -1.039990 1.295382 0.096653 12 6 0 -0.902144 0.656830 1.460089 13 6 0 -0.903939 -0.660903 1.457081 14 1 0 -1.013524 -2.371507 0.127913 15 1 0 -1.007373 2.373634 0.138642 16 1 0 -0.814430 1.255570 2.343628 17 1 0 -0.817804 -1.263698 2.338042 18 6 0 -2.363240 -0.776354 -0.545872 19 1 0 -2.450604 -1.159425 -1.555575 20 1 0 -3.200247 -1.155717 0.025114 21 6 0 -2.360982 0.784786 -0.542517 22 1 0 -3.196853 1.163897 0.030297 23 1 0 -2.447465 1.172486 -1.550510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2931445 0.9151159 0.6746567 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 835.9127000127 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.18D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000702 0.000282 0.001075 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.721253520 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0018 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 -0.000694909 0.000467218 -0.001500531 2 6 -0.000130427 -0.001007492 0.002219447 3 6 -0.000573514 0.000977580 0.001073308 4 6 0.000916104 -0.000257739 0.003201694 5 8 0.000396163 -0.000039654 -0.000506618 6 1 -0.000106777 0.000283882 0.000069075 7 1 -0.000577063 -0.000062140 0.000209286 8 8 0.000062233 -0.000190573 0.000702557 9 8 -0.000524791 0.000031426 -0.001076513 10 6 -0.000627986 0.000335130 -0.002479892 11 6 -0.000980463 -0.000684618 -0.002248244 12 6 0.000759584 0.002085908 0.000661728 13 6 0.000863030 -0.002068355 0.000737820 14 1 -0.000036246 -0.000094068 0.000043635 15 1 -0.000082223 0.000116409 0.000005149 16 1 0.000106974 0.000030940 0.000057781 17 1 0.000089401 -0.000043496 0.000016415 18 6 0.000877408 -0.000229265 -0.000298763 19 1 -0.000413915 0.000147937 -0.000275874 20 1 0.000181963 0.000216502 -0.000128472 21 6 0.000794955 0.000342891 -0.000069787 22 1 0.000111611 -0.000219508 -0.000122287 23 1 -0.000411112 -0.000138913 -0.000290913 ------------------------------------------------------------------- Cartesian Forces: Max 0.003201694 RMS 0.000867100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002323309 RMS 0.000401543 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 DE= -2.46D-04 DEPred=-3.18D-04 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 3.1538D+00 6.2492D-01 Trust test= 7.73D-01 RLast= 2.08D-01 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 -1 1 0 0 1 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00566 0.00599 0.01224 0.01582 0.02032 Eigenvalues --- 0.02076 0.02242 0.02968 0.03215 0.03462 Eigenvalues --- 0.03819 0.04021 0.04604 0.04806 0.04860 Eigenvalues --- 0.04930 0.05233 0.05378 0.05413 0.05674 Eigenvalues --- 0.06337 0.06635 0.07776 0.07843 0.07997 Eigenvalues --- 0.08584 0.09334 0.10460 0.10819 0.10941 Eigenvalues --- 0.14516 0.16000 0.16278 0.16307 0.18955 Eigenvalues --- 0.21295 0.22417 0.23434 0.24991 0.25006 Eigenvalues --- 0.27260 0.27986 0.30806 0.33771 0.34272 Eigenvalues --- 0.35304 0.35325 0.35325 0.35636 0.36666 Eigenvalues --- 0.36688 0.36874 0.36885 0.37847 0.37881 Eigenvalues --- 0.42053 0.45954 0.46132 0.51222 0.52954 Eigenvalues --- 0.61553 1.12164 1.13044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-5.89889907D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82981 0.17019 Iteration 1 RMS(Cart)= 0.00555586 RMS(Int)= 0.00008685 Iteration 2 RMS(Cart)= 0.00008103 RMS(Int)= 0.00003721 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86741 -0.00004 -0.00014 0.00029 0.00016 2.86757 R2 2.60984 0.00031 0.00008 -0.00010 -0.00001 2.60983 R3 2.24788 -0.00023 -0.00001 -0.00047 -0.00048 2.24740 R4 2.90529 -0.00073 0.00227 -0.00570 -0.00342 2.90187 R5 2.04363 0.00014 0.00018 0.00052 0.00070 2.04433 R6 2.93800 -0.00195 -0.00045 -0.01124 -0.01169 2.92631 R7 2.86749 -0.00003 -0.00019 0.00035 0.00015 2.86765 R8 2.04354 0.00028 0.00019 0.00079 0.00097 2.04451 R9 2.93851 -0.00232 -0.00061 -0.01202 -0.01263 2.92588 R10 2.60995 0.00028 0.00005 -0.00014 -0.00009 2.60986 R11 2.24786 -0.00015 0.00000 -0.00042 -0.00042 2.24744 R12 2.85680 0.00092 -0.00008 0.00298 0.00290 2.85970 R13 2.04010 0.00009 0.00017 -0.00005 0.00012 2.04022 R14 2.93627 -0.00074 -0.00035 -0.00093 -0.00128 2.93499 R15 2.85699 0.00101 0.00002 0.00269 0.00271 2.85971 R16 2.04008 0.00011 0.00018 -0.00002 0.00015 2.04023 R17 2.93624 -0.00073 -0.00036 -0.00089 -0.00125 2.93499 R18 2.49016 0.00189 0.00186 0.00195 0.00381 2.49398 R19 2.02371 0.00012 -0.00003 0.00037 0.00034 2.02404 R20 2.02375 0.00009 -0.00005 0.00035 0.00029 2.02404 R21 2.04743 0.00041 0.00015 0.00079 0.00094 2.04837 R22 2.04451 -0.00023 -0.00027 0.00002 -0.00024 2.04426 R23 2.95014 -0.00026 -0.00078 -0.00091 -0.00170 2.94843 R24 2.04451 -0.00021 -0.00029 0.00010 -0.00019 2.04432 R25 2.04740 0.00042 0.00018 0.00076 0.00094 2.04835 A1 1.90159 0.00006 -0.00010 0.00086 0.00073 1.90231 A2 2.24812 -0.00012 -0.00020 -0.00037 -0.00077 2.24735 A3 2.13347 0.00006 0.00028 -0.00059 -0.00051 2.13296 A4 1.82535 0.00012 -0.00023 0.00030 0.00011 1.82546 A5 1.90225 -0.00001 -0.00035 -0.00291 -0.00327 1.89898 A6 1.92451 -0.00008 0.00016 0.00166 0.00179 1.92630 A7 1.97103 -0.00006 -0.00062 0.00216 0.00153 1.97256 A8 1.91574 0.00022 -0.00054 0.00141 0.00086 1.91661 A9 1.92270 -0.00018 0.00149 -0.00245 -0.00095 1.92175 A10 1.82536 0.00014 -0.00015 -0.00019 -0.00031 1.82505 A11 1.97182 -0.00029 -0.00088 0.00043 -0.00046 1.97136 A12 1.91535 0.00059 -0.00041 0.00248 0.00208 1.91742 A13 1.89974 0.00045 0.00028 0.00286 0.00313 1.90286 A14 1.92671 -0.00064 -0.00047 -0.00317 -0.00365 1.92306 A15 1.92266 -0.00026 0.00152 -0.00239 -0.00087 1.92179 A16 1.90156 0.00004 -0.00013 0.00110 0.00088 1.90243 A17 2.24797 -0.00012 -0.00011 -0.00015 -0.00048 2.24749 A18 2.13320 0.00011 0.00031 -0.00004 0.00005 2.13325 A19 1.96995 -0.00036 0.00073 -0.00351 -0.00263 1.96732 A20 1.88149 0.00016 0.00023 0.00005 0.00028 1.88177 A21 1.91427 0.00030 0.00168 -0.00260 -0.00092 1.91335 A22 1.86375 -0.00068 -0.00070 0.00277 0.00207 1.86582 A23 1.96511 -0.00029 -0.00064 -0.00016 -0.00079 1.96432 A24 1.88568 0.00041 0.00136 -0.00320 -0.00184 1.88384 A25 1.94952 0.00009 -0.00188 0.00321 0.00131 1.95084 A26 1.88126 0.00012 0.00025 0.00074 0.00099 1.88225 A27 1.91450 0.00024 0.00165 -0.00296 -0.00131 1.91319 A28 1.86373 -0.00053 -0.00065 0.00268 0.00204 1.86577 A29 1.96494 -0.00028 -0.00059 -0.00002 -0.00061 1.96433 A30 1.88567 0.00040 0.00132 -0.00321 -0.00189 1.88378 A31 1.94970 0.00004 -0.00193 0.00288 0.00094 1.95063 A32 2.00444 -0.00045 -0.00048 -0.00128 -0.00177 2.00267 A33 2.11224 0.00027 -0.00022 0.00143 0.00121 2.11346 A34 2.16650 0.00018 0.00069 -0.00016 0.00053 2.16704 A35 2.00457 -0.00057 -0.00051 -0.00146 -0.00197 2.00259 A36 2.11236 0.00029 -0.00026 0.00148 0.00122 2.11358 A37 2.16625 0.00028 0.00077 -0.00003 0.00074 2.16699 A38 1.91013 0.00016 0.00032 0.00140 0.00172 1.91185 A39 1.90103 -0.00014 0.00027 -0.00072 -0.00045 1.90058 A40 1.90750 0.00023 0.00011 -0.00003 0.00008 1.90758 A41 1.88124 0.00012 0.00095 -0.00089 0.00006 1.88130 A42 1.93444 -0.00042 -0.00065 -0.00048 -0.00113 1.93331 A43 1.92904 0.00005 -0.00098 0.00072 -0.00026 1.92878 A44 1.90787 0.00006 0.00000 -0.00043 -0.00044 1.90743 A45 1.90064 -0.00002 0.00031 0.00000 0.00031 1.90095 A46 1.91027 0.00017 0.00034 0.00105 0.00139 1.91166 A47 1.92883 0.00007 -0.00091 0.00096 0.00005 1.92888 A48 1.93449 -0.00035 -0.00064 -0.00062 -0.00127 1.93322 A49 1.88128 0.00008 0.00094 -0.00094 0.00000 1.88128 D1 0.02658 -0.00028 -0.00670 0.01254 0.00584 0.03242 D2 -2.08561 -0.00027 -0.00567 0.01133 0.00565 -2.07995 D3 2.08501 0.00000 -0.00739 0.01518 0.00780 2.09281 D4 -3.11138 0.00020 -0.00445 0.04256 0.03811 -3.07327 D5 1.05962 0.00020 -0.00342 0.04135 0.03792 1.09754 D6 -1.05295 0.00048 -0.00513 0.04519 0.04006 -1.01288 D7 -0.04331 0.00008 0.01085 -0.02951 -0.01866 -0.06198 D8 3.09493 -0.00036 0.00877 -0.05716 -0.04840 3.04653 D9 -0.00279 0.00037 0.00077 0.00664 0.00740 0.00460 D10 -2.06616 -0.00011 0.00098 0.00309 0.00406 -2.06210 D11 2.06400 -0.00001 -0.00006 0.00404 0.00397 2.06797 D12 2.06318 0.00039 -0.00012 0.00444 0.00433 2.06751 D13 -0.00018 -0.00008 0.00010 0.00089 0.00099 0.00081 D14 -2.15320 0.00001 -0.00095 0.00185 0.00090 -2.15231 D15 -2.06720 0.00029 0.00097 0.00384 0.00483 -2.06238 D16 2.15261 -0.00019 0.00119 0.00030 0.00149 2.15410 D17 -0.00041 -0.00009 0.00015 0.00125 0.00140 0.00099 D18 -1.05473 0.00009 0.00113 -0.00279 -0.00168 -1.05640 D19 1.09030 -0.00003 0.00159 -0.00417 -0.00261 1.08769 D20 -3.07722 -0.00016 -0.00020 -0.00078 -0.00100 -3.07822 D21 0.94721 0.00032 0.00064 -0.00069 -0.00004 0.94717 D22 3.09223 0.00019 0.00109 -0.00207 -0.00097 3.09126 D23 -1.07528 0.00006 -0.00069 0.00133 0.00064 -1.07464 D24 3.12814 0.00027 0.00051 0.00134 0.00185 3.13000 D25 -1.01002 0.00015 0.00096 -0.00004 0.00092 -1.00910 D26 1.10565 0.00002 -0.00082 0.00336 0.00253 1.10818 D27 -0.02181 -0.00034 0.00538 -0.02388 -0.01849 -0.04030 D28 3.08724 0.00063 0.01034 0.00835 0.01869 3.10593 D29 2.09004 -0.00038 0.00441 -0.02203 -0.01761 2.07243 D30 -1.08410 0.00060 0.00937 0.01020 0.01957 -1.06453 D31 -2.08086 -0.00080 0.00617 -0.02513 -0.01897 -2.09983 D32 1.02819 0.00017 0.01113 0.00710 0.01822 1.04640 D33 -0.94659 -0.00024 -0.00089 -0.00104 -0.00193 -0.94852 D34 -3.09182 -0.00016 -0.00129 0.00072 -0.00057 -3.09239 D35 1.07603 -0.00003 0.00045 -0.00333 -0.00288 1.07315 D36 1.05637 -0.00009 -0.00156 -0.00163 -0.00318 1.05319 D37 -1.08886 -0.00001 -0.00196 0.00012 -0.00182 -1.09068 D38 3.07899 0.00012 -0.00022 -0.00393 -0.00413 3.07486 D39 -3.12824 -0.00011 -0.00053 -0.00165 -0.00219 -3.13043 D40 1.00972 -0.00003 -0.00094 0.00010 -0.00083 1.00889 D41 -1.10562 0.00010 0.00080 -0.00394 -0.00314 -1.10875 D42 0.04140 0.00017 -0.01032 0.03405 0.02373 0.06513 D43 -3.07021 -0.00073 -0.01489 0.00437 -0.01053 -3.08074 D44 1.00050 -0.00031 0.00075 -0.00198 -0.00123 0.99927 D45 -2.14398 -0.00026 0.00160 -0.00636 -0.00475 -2.14874 D46 3.11428 -0.00001 0.00260 -0.00530 -0.00269 3.11160 D47 -0.03020 0.00003 0.00346 -0.00968 -0.00621 -0.03641 D48 -1.00768 0.00020 0.00075 -0.00362 -0.00286 -1.01055 D49 2.13102 0.00024 0.00161 -0.00800 -0.00639 2.12463 D50 1.05091 -0.00005 -0.00153 0.00397 0.00244 1.05335 D51 3.10359 0.00011 -0.00004 0.00328 0.00324 3.10684 D52 -1.07047 0.00023 -0.00100 0.00370 0.00270 -1.06777 D53 3.07073 -0.00001 -0.00095 0.00386 0.00291 3.07364 D54 -1.15977 0.00015 0.00054 0.00317 0.00371 -1.15606 D55 0.94935 0.00027 -0.00042 0.00358 0.00317 0.95252 D56 -1.04187 -0.00003 -0.00206 0.00354 0.00149 -1.04038 D57 1.01081 0.00013 -0.00057 0.00285 0.00229 1.01310 D58 3.11993 0.00024 -0.00153 0.00327 0.00175 3.12168 D59 -1.00069 0.00026 -0.00079 0.00179 0.00099 -0.99970 D60 2.14389 0.00019 -0.00163 0.00663 0.00500 2.14889 D61 -3.11451 0.00005 -0.00265 0.00501 0.00235 -3.11216 D62 0.03007 -0.00001 -0.00349 0.00985 0.00636 0.03643 D63 1.00735 -0.00010 -0.00074 0.00367 0.00293 1.01028 D64 -2.13125 -0.00017 -0.00158 0.00851 0.00693 -2.12432 D65 1.07058 -0.00021 0.00083 -0.00376 -0.00293 1.06765 D66 -3.10377 -0.00010 -0.00010 -0.00284 -0.00294 -3.10671 D67 -1.05118 0.00008 0.00141 -0.00337 -0.00196 -1.05314 D68 -0.94896 -0.00027 0.00022 -0.00439 -0.00418 -0.95314 D69 1.15988 -0.00016 -0.00071 -0.00348 -0.00419 1.15568 D70 -3.07072 0.00002 0.00080 -0.00401 -0.00321 -3.07393 D71 -3.11945 -0.00023 0.00133 -0.00401 -0.00270 -3.12215 D72 -1.01061 -0.00012 0.00040 -0.00310 -0.00271 -1.01332 D73 1.04197 0.00006 0.00191 -0.00363 -0.00173 1.04025 D74 0.00006 -0.00002 0.00006 0.00023 0.00029 0.00035 D75 -3.13855 -0.00007 -0.00083 0.00475 0.00393 -3.13461 D76 3.13856 0.00005 0.00093 -0.00478 -0.00386 3.13470 D77 -0.00005 0.00000 0.00004 -0.00025 -0.00021 -0.00026 D78 -0.00020 0.00004 0.00016 0.00052 0.00069 0.00048 D79 -2.09179 -0.00002 0.00035 0.00020 0.00055 -2.09124 D80 2.10685 0.00007 0.00018 0.00115 0.00133 2.10818 D81 -2.10682 -0.00005 0.00011 -0.00090 -0.00079 -2.10761 D82 2.08478 -0.00010 0.00030 -0.00122 -0.00093 2.08385 D83 0.00024 -0.00002 0.00013 -0.00027 -0.00015 0.00009 D84 2.09177 0.00004 -0.00003 0.00006 0.00002 2.09179 D85 0.00018 -0.00001 0.00015 -0.00027 -0.00012 0.00007 D86 -2.08436 0.00008 -0.00002 0.00068 0.00066 -2.08370 Item Value Threshold Converged? Maximum Force 0.002323 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.050626 0.001800 NO RMS Displacement 0.005562 0.001200 NO Predicted change in Energy=-1.014556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.738228 1.126352 -2.093774 2 6 0 0.344197 0.748633 -1.628298 3 6 0 0.342480 -0.786936 -1.618388 4 6 0 1.737959 -1.173121 -2.072574 5 8 0 2.448437 -0.026076 -2.367348 6 1 0 -0.378460 1.168049 -2.315449 7 1 0 -0.381000 -1.212420 -2.301076 8 8 0 2.222066 2.208083 -2.194400 9 8 0 2.210596 -2.258578 -2.185806 10 6 0 0.086345 -1.303392 -0.181401 11 6 0 0.090545 1.283053 -0.197205 12 6 0 1.115331 0.653590 0.721294 13 6 0 1.113045 -0.666137 0.729554 14 1 0 0.135076 -2.381865 -0.169587 15 1 0 0.142695 2.361435 -0.198438 16 1 0 1.773642 1.257608 1.312052 17 1 0 1.769445 -1.264953 1.327687 18 6 0 -1.315426 -0.785330 0.241515 19 1 0 -2.065410 -1.172452 -0.438642 20 1 0 -1.542795 -1.158219 1.231211 21 6 0 -1.312811 0.774885 0.232405 22 1 0 -1.538841 1.160171 1.217680 23 1 0 -2.061584 1.156447 -0.452190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517452 0.000000 3 C 2.415528 1.535602 0.000000 4 C 2.299571 2.415179 1.517493 0.000000 5 O 1.381061 2.360973 2.361123 1.381081 0.000000 6 H 2.128672 1.081813 2.197183 3.165326 3.069197 7 H 3.162904 2.196423 1.081907 2.131606 3.068798 8 O 1.189270 2.444760 3.582564 3.417856 2.252247 9 O 3.418970 3.582957 2.444903 1.189296 2.252464 10 C 3.505645 2.524046 1.548310 2.514226 3.462568 11 C 2.517219 1.548539 2.523507 3.501967 3.461646 12 C 2.921662 2.474724 2.854212 3.395619 3.432029 13 C 3.402213 2.855200 2.474104 2.915384 3.432747 14 H 4.310474 3.459999 2.164680 2.766162 3.966300 15 H 2.768294 2.164770 3.459539 4.307010 3.964949 16 H 3.408539 3.308780 3.849138 4.167183 3.954893 17 H 4.174412 3.850157 3.308185 3.401647 3.955898 18 C 4.293356 2.933188 2.491564 3.850785 4.642122 19 H 4.742533 3.303340 2.708940 4.139486 5.040724 20 H 5.199991 3.920920 3.436907 4.656024 5.491931 21 C 3.852723 2.491702 2.933378 4.291252 4.641900 22 H 4.658976 3.437264 3.920953 5.196868 5.491629 23 H 4.139357 2.708750 3.303979 4.742263 5.040484 6 7 8 9 10 6 H 0.000000 7 H 2.380514 0.000000 8 O 2.803401 4.299671 0.000000 9 O 4.296718 2.797160 4.466684 0.000000 10 C 3.298215 2.172488 4.576453 3.072858 0.000000 11 C 2.172590 3.297881 3.063960 4.581736 2.586498 12 C 3.423139 3.854312 3.484620 4.258116 2.388190 13 C 3.854979 3.422763 4.247420 3.498543 1.513290 14 H 4.179753 2.485393 5.433509 2.896225 1.079638 15 H 2.485459 4.179448 2.886376 5.437864 3.665300 16 H 4.218806 4.878342 3.660560 4.978906 3.411173 17 H 4.879081 4.218423 4.967086 3.677844 2.260896 18 C 3.351367 2.742321 5.235270 4.527159 1.553129 19 H 3.441823 2.511472 5.735254 4.745153 2.171029 20 H 4.398408 3.718838 6.102538 5.193721 2.161168 21 C 2.742106 3.352040 4.520928 5.240614 2.539313 22 H 3.718809 4.399025 5.185058 6.109815 3.266160 23 H 2.510931 3.443003 4.742456 5.737538 3.276849 11 12 13 14 15 11 C 0.000000 12 C 1.513291 0.000000 13 C 2.388249 1.319755 0.000000 14 H 3.665294 3.311882 2.169931 0.000000 15 H 1.079642 2.169944 3.311939 4.743394 0.000000 16 H 2.260823 1.071077 2.115772 4.257455 2.481935 17 H 3.411208 2.115747 1.071077 2.482033 4.257471 18 C 2.539181 2.865181 2.479891 2.195879 3.495970 19 H 3.276574 3.846686 3.423976 2.525313 4.173940 20 H 3.266188 3.257039 2.747233 2.504954 4.156048 21 C 1.553128 2.479838 2.865044 3.496148 2.195737 22 H 2.161457 2.747300 3.256711 4.156024 2.505192 23 H 2.170877 3.423846 3.846635 4.174306 2.524922 16 17 18 19 20 16 H 0.000000 17 H 2.522613 0.000000 18 C 3.855125 3.305486 0.000000 19 H 4.869131 4.223101 1.083952 0.000000 20 H 4.103841 3.315363 1.081777 1.749783 0.000000 21 C 3.305276 3.854982 1.560244 2.192904 2.188013 22 H 3.315259 4.103424 2.188102 2.908918 2.318433 23 H 4.222765 4.869079 2.192824 2.328941 2.908722 21 22 23 21 C 0.000000 22 H 1.081805 0.000000 23 H 1.083938 1.749783 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 1.457233 1.151653 -0.199428 2 6 0 0.116984 0.765838 -0.797376 3 6 0 0.118982 -0.769755 -0.792766 4 6 0 1.457629 -1.147880 -0.186278 5 8 0 2.173350 0.003565 0.076976 6 1 0 0.044924 1.185795 -1.791742 7 1 0 0.048779 -1.194707 -1.785243 8 8 0 1.875113 2.235861 0.054016 9 8 0 1.889804 -2.230795 0.048129 10 6 0 -1.036610 -1.294605 0.094027 11 6 0 -1.039610 1.291884 0.087800 12 6 0 -0.899441 0.661941 1.456586 13 6 0 -0.898148 -0.657810 1.459811 14 1 0 -1.001641 -2.372915 0.134554 15 1 0 -1.007293 2.370462 0.123176 16 1 0 -0.816424 1.265625 2.337426 17 1 0 -0.813723 -1.256979 2.343595 18 6 0 -2.359648 -0.784471 -0.539648 19 1 0 -2.451362 -1.171183 -1.548109 20 1 0 -3.193027 -1.163349 0.036698 21 6 0 -2.361683 0.775768 -0.543037 22 1 0 -3.196004 1.155077 0.031711 23 1 0 -2.454491 1.157751 -1.553183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2948261 0.9172856 0.6760125 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.5040894725 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001233 -0.000421 -0.001635 Ang= 0.24 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.721248338 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0018 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 0.001156360 0.000311711 0.003206272 2 6 -0.000386833 -0.000689216 -0.001421448 3 6 0.000327674 0.000794258 0.000168205 4 6 -0.001102480 -0.000719998 -0.003384668 5 8 0.000192403 0.000015558 0.000353678 6 1 -0.000403934 -0.000200410 0.000121506 7 1 0.000294982 -0.000109657 -0.000079901 8 8 -0.000507819 0.000510497 -0.001432632 9 8 0.000304362 -0.000221876 0.001048945 10 6 -0.000750326 -0.000166544 0.000420893 11 6 -0.000198697 0.000602520 0.000175507 12 6 0.000407912 -0.000335991 0.000634931 13 6 0.000424382 0.000363870 0.000604783 14 1 -0.000183928 -0.000116861 0.000323122 15 1 -0.000143100 0.000103543 0.000361689 16 1 0.000062161 -0.000059913 -0.000169004 17 1 0.000046790 0.000048400 -0.000125945 18 6 0.000213985 -0.000777291 -0.000070410 19 1 -0.000066411 0.000082058 -0.000131473 20 1 0.000023562 0.000150195 -0.000081446 21 6 0.000270044 0.000642029 -0.000297470 22 1 0.000108017 -0.000142582 -0.000105830 23 1 -0.000089103 -0.000084300 -0.000119302 ------------------------------------------------------------------- Cartesian Forces: Max 0.003384668 RMS 0.000731351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000994121 RMS 0.000261929 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= 5.18D-06 DEPred=-1.01D-04 R=-5.11D-02 Trust test=-5.11D-02 RLast= 1.06D-01 DXMaxT set to 9.38D-01 ITU= -1 1 1 1 1 -1 1 0 0 1 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00566 0.00607 0.01408 0.01868 0.02065 Eigenvalues --- 0.02185 0.02253 0.02975 0.03215 0.03571 Eigenvalues --- 0.03811 0.04291 0.04594 0.04760 0.04917 Eigenvalues --- 0.05098 0.05232 0.05398 0.05440 0.05726 Eigenvalues --- 0.06331 0.06722 0.07775 0.07855 0.07979 Eigenvalues --- 0.08942 0.09466 0.10436 0.10807 0.10949 Eigenvalues --- 0.14803 0.15999 0.16164 0.16436 0.19078 Eigenvalues --- 0.21325 0.22470 0.22979 0.24993 0.25132 Eigenvalues --- 0.27393 0.27983 0.30798 0.33584 0.33982 Eigenvalues --- 0.35319 0.35325 0.35327 0.35552 0.36651 Eigenvalues --- 0.36688 0.36870 0.36884 0.37355 0.37887 Eigenvalues --- 0.41494 0.45948 0.46353 0.51229 0.52971 Eigenvalues --- 0.61592 1.12164 1.13116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-3.39008606D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46672 0.46585 0.06743 Iteration 1 RMS(Cart)= 0.00360992 RMS(Int)= 0.00004088 Iteration 2 RMS(Cart)= 0.00003743 RMS(Int)= 0.00001448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86757 0.00015 -0.00014 0.00002 -0.00011 2.86745 R2 2.60983 0.00047 0.00004 0.00071 0.00076 2.61058 R3 2.24740 0.00038 0.00025 -0.00012 0.00013 2.24752 R4 2.90187 -0.00013 0.00272 -0.00168 0.00105 2.90291 R5 2.04433 0.00011 -0.00030 0.00034 0.00004 2.04437 R6 2.92631 0.00051 0.00606 -0.00519 0.00086 2.92718 R7 2.86765 0.00012 -0.00016 0.00002 -0.00014 2.86751 R8 2.04451 -0.00010 -0.00045 0.00027 -0.00018 2.04433 R9 2.92588 0.00099 0.00649 -0.00509 0.00141 2.92729 R10 2.60986 0.00043 0.00007 0.00066 0.00072 2.61059 R11 2.24744 0.00022 0.00022 -0.00014 0.00008 2.24752 R12 2.85970 0.00084 -0.00158 0.00215 0.00058 2.86028 R13 2.04022 0.00011 0.00000 0.00026 0.00026 2.04048 R14 2.93499 -0.00038 0.00055 -0.00160 -0.00105 2.93394 R15 2.85971 0.00069 -0.00144 0.00202 0.00058 2.86029 R16 2.04023 0.00010 -0.00001 0.00026 0.00025 2.04048 R17 2.93499 -0.00039 0.00053 -0.00157 -0.00105 2.93394 R18 2.49398 -0.00002 -0.00130 0.00250 0.00121 2.49518 R19 2.02404 -0.00009 -0.00019 0.00010 -0.00009 2.02395 R20 2.02404 -0.00007 -0.00018 0.00010 -0.00008 2.02396 R21 2.04837 0.00010 -0.00044 0.00073 0.00029 2.04866 R22 2.04426 -0.00013 0.00002 -0.00036 -0.00033 2.04393 R23 2.94843 0.00028 0.00060 -0.00050 0.00009 2.94853 R24 2.04432 -0.00017 -0.00001 -0.00037 -0.00039 2.04393 R25 2.04835 0.00011 -0.00043 0.00074 0.00031 2.04866 A1 1.90231 -0.00025 -0.00043 -0.00002 -0.00039 1.90192 A2 2.24735 -0.00008 0.00033 -0.00031 -0.00003 2.24732 A3 2.13296 0.00036 0.00038 0.00061 0.00093 2.13390 A4 1.82546 0.00016 -0.00015 0.00021 0.00009 1.82555 A5 1.89898 0.00028 0.00160 0.00117 0.00277 1.90175 A6 1.92630 -0.00046 -0.00089 -0.00072 -0.00162 1.92467 A7 1.97256 -0.00024 -0.00106 0.00037 -0.00070 1.97186 A8 1.91661 0.00028 -0.00068 0.00096 0.00028 1.91688 A9 1.92175 -0.00004 0.00110 -0.00190 -0.00079 1.92095 A10 1.82505 0.00020 0.00011 0.00043 0.00056 1.82561 A11 1.97136 0.00008 -0.00010 0.00080 0.00068 1.97204 A12 1.91742 -0.00028 -0.00127 0.00063 -0.00064 1.91678 A13 1.90286 -0.00040 -0.00156 -0.00013 -0.00169 1.90117 A14 1.92306 0.00030 0.00176 0.00029 0.00204 1.92510 A15 1.92179 0.00010 0.00106 -0.00188 -0.00081 1.92098 A16 1.90243 -0.00024 -0.00052 -0.00013 -0.00057 1.90187 A17 2.24749 -0.00005 0.00021 -0.00038 -0.00017 2.24732 A18 2.13325 0.00029 0.00009 0.00053 0.00062 2.13387 A19 1.96732 0.00014 0.00169 -0.00072 0.00107 1.96839 A20 1.88177 0.00006 -0.00006 0.00007 0.00000 1.88178 A21 1.91335 0.00012 0.00116 0.00090 0.00206 1.91541 A22 1.86582 -0.00016 -0.00138 -0.00014 -0.00152 1.86431 A23 1.96432 -0.00004 0.00017 -0.00067 -0.00049 1.96382 A24 1.88384 0.00012 0.00152 0.00021 0.00173 1.88557 A25 1.95084 -0.00010 -0.00145 -0.00035 -0.00180 1.94904 A26 1.88225 0.00009 -0.00043 -0.00006 -0.00049 1.88176 A27 1.91319 0.00022 0.00135 0.00096 0.00231 1.91550 A28 1.86577 -0.00037 -0.00135 -0.00016 -0.00150 1.86428 A29 1.96433 -0.00005 0.00009 -0.00062 -0.00052 1.96381 A30 1.88378 0.00017 0.00153 0.00025 0.00178 1.88556 A31 1.95063 -0.00007 -0.00126 -0.00035 -0.00162 1.94901 A32 2.00267 -0.00010 0.00075 -0.00096 -0.00021 2.00246 A33 2.11346 0.00006 -0.00073 0.00073 0.00000 2.11346 A34 2.16704 0.00004 -0.00001 0.00023 0.00022 2.16726 A35 2.00259 0.00002 0.00085 -0.00098 -0.00013 2.00246 A36 2.11358 0.00000 -0.00075 0.00067 -0.00008 2.11350 A37 2.16699 -0.00002 -0.00009 0.00031 0.00022 2.16722 A38 1.91185 0.00001 -0.00079 0.00133 0.00054 1.91239 A39 1.90058 0.00007 0.00035 -0.00001 0.00034 1.90092 A40 1.90758 -0.00001 0.00000 0.00015 0.00016 1.90774 A41 1.88130 0.00005 0.00034 0.00030 0.00065 1.88195 A42 1.93331 0.00002 0.00034 -0.00121 -0.00086 1.93245 A43 1.92878 -0.00013 -0.00025 -0.00054 -0.00079 1.92799 A44 1.90743 0.00015 0.00023 0.00012 0.00035 1.90779 A45 1.90095 -0.00006 -0.00004 -0.00003 -0.00007 1.90088 A46 1.91166 0.00002 -0.00061 0.00134 0.00073 1.91239 A47 1.92888 -0.00012 -0.00039 -0.00049 -0.00088 1.92800 A48 1.93322 -0.00006 0.00042 -0.00118 -0.00076 1.93245 A49 1.88128 0.00008 0.00037 0.00028 0.00065 1.88193 D1 0.03242 0.00036 -0.00577 0.00320 -0.00258 0.02984 D2 -2.07995 0.00040 -0.00526 0.00205 -0.00322 -2.08318 D3 2.09281 0.00055 -0.00708 0.00409 -0.00300 2.08981 D4 -3.07327 -0.00070 -0.02208 -0.00552 -0.02761 -3.10088 D5 1.09754 -0.00065 -0.02157 -0.00667 -0.02825 1.06929 D6 -1.01288 -0.00050 -0.02340 -0.00463 -0.02803 -1.04091 D7 -0.06198 -0.00004 0.01425 -0.00391 0.01033 -0.05165 D8 3.04653 0.00093 0.02929 0.00411 0.03338 3.07992 D9 0.00460 -0.00051 -0.00364 -0.00143 -0.00507 -0.00047 D10 -2.06210 -0.00019 -0.00178 -0.00196 -0.00373 -2.06583 D11 2.06797 -0.00018 -0.00214 -0.00055 -0.00269 2.06528 D12 2.06751 -0.00020 -0.00235 0.00031 -0.00204 2.06547 D13 0.00081 0.00012 -0.00049 -0.00022 -0.00070 0.00010 D14 -2.15231 0.00013 -0.00085 0.00119 0.00034 -2.15197 D15 -2.06238 -0.00020 -0.00219 -0.00118 -0.00336 -2.06574 D16 2.15410 0.00012 -0.00032 -0.00170 -0.00202 2.15208 D17 0.00099 0.00013 -0.00069 -0.00029 -0.00098 0.00001 D18 -1.05640 -0.00016 0.00134 0.00049 0.00181 -1.05459 D19 1.08769 -0.00003 0.00202 0.00028 0.00228 1.08997 D20 -3.07822 -0.00021 0.00046 0.00031 0.00075 -3.07747 D21 0.94717 -0.00006 0.00027 0.00089 0.00116 0.94833 D22 3.09126 0.00007 0.00095 0.00068 0.00163 3.09290 D23 -1.07464 -0.00011 -0.00062 0.00071 0.00010 -1.07455 D24 3.13000 -0.00019 -0.00079 0.00071 -0.00008 3.12991 D25 -1.00910 -0.00006 -0.00011 0.00050 0.00039 -1.00871 D26 1.10818 -0.00024 -0.00168 0.00053 -0.00115 1.10703 D27 -0.04030 0.00052 0.01200 -0.00075 0.01126 -0.02904 D28 3.10593 -0.00047 -0.00587 -0.00469 -0.01054 3.09539 D29 2.07243 0.00052 0.01114 0.00035 0.01150 2.08393 D30 -1.06453 -0.00047 -0.00672 -0.00358 -0.01029 -1.07482 D31 -2.09983 0.00058 0.01256 -0.00187 0.01070 -2.08913 D32 1.04640 -0.00041 -0.00530 -0.00580 -0.01110 1.03530 D33 -0.94852 -0.00006 0.00068 -0.00050 0.00017 -0.94835 D34 -3.09239 -0.00013 -0.00021 -0.00028 -0.00049 -3.09288 D35 1.07315 0.00003 0.00171 -0.00030 0.00141 1.07457 D36 1.05319 0.00020 0.00108 0.00054 0.00164 1.05483 D37 -1.09068 0.00013 0.00019 0.00076 0.00097 -1.08971 D38 3.07486 0.00029 0.00211 0.00075 0.00288 3.07774 D39 -3.13043 -0.00004 0.00096 -0.00064 0.00032 -3.13011 D40 1.00889 -0.00011 0.00007 -0.00042 -0.00035 1.00854 D41 -1.10875 0.00005 0.00199 -0.00044 0.00156 -1.10720 D42 0.06513 -0.00031 -0.01674 0.00293 -0.01380 0.05133 D43 -3.08074 0.00059 -0.00029 0.00655 0.00630 -3.07444 D44 0.99927 0.00002 0.00095 -0.00022 0.00074 1.00000 D45 -2.14874 0.00000 0.00317 -0.00010 0.00307 -2.14567 D46 3.11160 0.00019 0.00246 0.00054 0.00301 3.11461 D47 -0.03641 0.00017 0.00468 0.00066 0.00534 -0.03106 D48 -1.01055 0.00012 0.00183 -0.00019 0.00163 -1.00892 D49 2.12463 0.00010 0.00404 -0.00008 0.00396 2.12860 D50 1.05335 -0.00011 -0.00191 0.00040 -0.00151 1.05184 D51 3.10684 -0.00001 -0.00174 0.00152 -0.00022 3.10662 D52 -1.06777 -0.00013 -0.00184 0.00095 -0.00088 -1.06865 D53 3.07364 -0.00007 -0.00193 0.00051 -0.00142 3.07222 D54 -1.15606 0.00004 -0.00176 0.00164 -0.00013 -1.15619 D55 0.95252 -0.00009 -0.00186 0.00106 -0.00079 0.95172 D56 -1.04038 -0.00009 -0.00161 -0.00041 -0.00202 -1.04240 D57 1.01310 0.00001 -0.00145 0.00071 -0.00073 1.01237 D58 3.12168 -0.00012 -0.00154 0.00014 -0.00139 3.12029 D59 -0.99970 0.00008 -0.00084 0.00052 -0.00033 -1.00003 D60 2.14889 0.00011 -0.00331 0.00006 -0.00326 2.14563 D61 -3.11216 -0.00022 -0.00230 -0.00026 -0.00256 -3.11473 D62 0.03643 -0.00019 -0.00477 -0.00072 -0.00549 0.03094 D63 1.01028 -0.00022 -0.00185 0.00043 -0.00143 1.00885 D64 -2.12432 -0.00019 -0.00432 -0.00003 -0.00435 -2.12867 D65 1.06765 0.00008 0.00189 -0.00091 0.00098 1.06863 D66 -3.10671 -0.00002 0.00153 -0.00145 0.00008 -3.10663 D67 -1.05314 0.00005 0.00161 -0.00036 0.00124 -1.05190 D68 -0.95314 0.00009 0.00232 -0.00088 0.00144 -0.95171 D69 1.15568 -0.00001 0.00195 -0.00142 0.00053 1.15622 D70 -3.07393 0.00006 0.00203 -0.00033 0.00170 -3.07224 D71 -3.12215 0.00008 0.00196 -0.00004 0.00192 -3.12023 D72 -1.01332 -0.00002 0.00160 -0.00058 0.00102 -1.01230 D73 1.04025 0.00005 0.00168 0.00051 0.00218 1.04243 D74 0.00035 0.00003 -0.00013 -0.00019 -0.00032 0.00003 D75 -3.13461 0.00004 -0.00242 -0.00031 -0.00273 -3.13735 D76 3.13470 0.00000 0.00243 0.00029 0.00271 3.13741 D77 -0.00026 0.00001 0.00013 0.00017 0.00030 0.00004 D78 0.00048 -0.00005 -0.00030 -0.00018 -0.00048 0.00000 D79 -2.09124 0.00001 -0.00015 0.00008 -0.00007 -2.09131 D80 2.10818 0.00003 -0.00064 0.00081 0.00017 2.10835 D81 -2.10761 -0.00007 0.00046 -0.00117 -0.00071 -2.10832 D82 2.08385 -0.00001 0.00061 -0.00091 -0.00030 2.08355 D83 0.00009 0.00001 0.00013 -0.00018 -0.00005 0.00003 D84 2.09179 -0.00005 -0.00003 -0.00043 -0.00045 2.09134 D85 0.00007 0.00001 0.00012 -0.00016 -0.00004 0.00002 D86 -2.08370 0.00003 -0.00036 0.00056 0.00020 -2.08350 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.031720 0.001800 NO RMS Displacement 0.003608 0.001200 NO Predicted change in Energy=-7.043518D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.740246 1.127116 -2.088623 2 6 0 0.345032 0.749624 -1.626718 3 6 0 0.342386 -0.786507 -1.618377 4 6 0 1.736072 -1.173890 -2.076782 5 8 0 2.451351 -0.026099 -2.358548 6 1 0 -0.378123 1.169496 -2.313097 7 1 0 -0.382088 -1.211488 -2.300176 8 8 0 2.216508 2.210019 -2.211186 9 8 0 2.210138 -2.259482 -2.182964 10 6 0 0.086372 -1.303592 -0.180793 11 6 0 0.090862 1.283295 -0.194944 12 6 0 1.116277 0.653256 0.722966 13 6 0 1.113972 -0.667116 0.730203 14 1 0 0.133422 -2.382257 -0.167332 15 1 0 0.141615 2.361873 -0.193207 16 1 0 1.776481 1.256958 1.311849 17 1 0 1.772074 -1.266595 1.325723 18 6 0 -1.315460 -0.785554 0.239902 19 1 0 -2.064884 -1.171561 -0.441744 20 1 0 -1.544488 -1.157925 1.229219 21 6 0 -1.312737 0.774713 0.231363 22 1 0 -1.540422 1.158692 1.216544 23 1 0 -2.060845 1.155853 -0.454455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517392 0.000000 3 C 2.416008 1.536156 0.000000 4 C 2.301040 2.416083 1.517420 0.000000 5 O 1.381461 2.360911 2.360891 1.381463 0.000000 6 H 2.130651 1.081833 2.197207 3.164984 3.072041 7 H 3.165142 2.197319 1.081814 2.130239 3.071959 8 O 1.189339 2.444745 3.583702 3.420485 2.253240 9 O 3.420343 3.583678 2.444773 1.189337 2.253223 10 C 3.504775 2.524539 1.549053 2.516567 3.459441 11 C 2.516124 1.548995 2.524580 3.505109 3.459423 12 C 2.918718 2.474899 2.855471 3.400177 3.426321 13 C 3.399598 2.855433 2.474960 2.919417 3.426349 14 H 4.311489 3.461685 2.166936 2.770313 3.965564 15 H 2.769991 2.166952 3.461750 4.311818 3.965602 16 H 3.403142 3.307810 3.849493 4.170548 3.946327 17 H 4.169966 3.849480 3.307902 3.403958 3.946403 18 C 4.291581 2.932282 2.490312 3.850932 4.638705 19 H 4.740795 3.301940 2.706969 4.137708 5.038115 20 H 5.197977 3.919873 3.436138 4.657464 5.488154 21 C 3.850614 2.490240 2.932299 4.291832 4.638674 22 H 4.657027 3.436046 3.919890 5.198302 5.488102 23 H 4.137586 2.706929 3.301968 4.740910 5.038104 6 7 8 9 10 6 H 0.000000 7 H 2.381023 0.000000 8 O 2.797353 4.297363 0.000000 9 O 4.298130 2.798511 4.469595 0.000000 10 C 3.298279 2.172492 4.583169 3.071286 0.000000 11 C 2.172434 3.298428 3.072853 4.582011 2.586929 12 C 3.423072 3.855095 3.499038 4.257347 2.388879 13 C 3.855019 3.423117 4.259725 3.496248 1.513597 14 H 4.181021 2.487060 5.441101 2.896652 1.079775 15 H 2.487132 4.181208 2.898359 5.440115 3.665902 16 H 4.217843 4.878459 3.676102 4.976658 3.411870 17 H 4.878411 4.217889 4.979366 3.672684 2.261095 18 C 3.349422 2.739452 5.239856 4.524664 1.552572 19 H 3.439138 2.507422 5.735532 4.742492 2.171044 20 H 4.396055 3.716271 6.109380 5.191689 2.160800 21 C 2.739277 3.349596 4.525674 5.238889 2.539041 22 H 3.716103 4.396227 5.193182 6.107967 3.265248 23 H 2.507248 3.439363 4.742691 5.735290 3.276324 11 12 13 14 15 11 C 0.000000 12 C 1.513600 0.000000 13 C 2.388881 1.320395 0.000000 14 H 3.665903 3.312549 2.169966 0.000000 15 H 1.079773 2.169957 3.312543 4.744208 0.000000 16 H 2.261068 1.071030 2.116433 4.258110 2.481696 17 H 3.411867 2.116415 1.071035 2.481752 4.258089 18 C 2.539088 2.866509 2.481242 2.194211 3.495275 19 H 3.276349 3.847895 3.425354 2.524607 4.173196 20 H 3.265297 3.258273 2.749058 2.502943 4.153940 21 C 1.552573 2.481237 2.866466 3.495253 2.194192 22 H 2.160766 2.749024 3.258206 4.153936 2.502856 23 H 2.171043 3.425351 3.847869 4.173185 2.524592 16 17 18 19 20 16 H 0.000000 17 H 2.523595 0.000000 18 C 3.857593 3.308062 0.000000 19 H 4.871229 4.225543 1.084103 0.000000 20 H 4.106984 3.319744 1.081602 1.750176 0.000000 21 C 3.308062 3.857540 1.560292 2.192437 2.187353 22 H 3.319726 4.106892 2.187357 2.907758 2.316656 23 H 4.225532 4.871196 2.192439 2.327452 2.907740 21 22 23 21 C 0.000000 22 H 1.081601 0.000000 23 H 1.084103 1.750168 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 1.457365 1.150145 -0.190945 2 6 0 0.118090 0.768517 -0.793589 3 6 0 0.117650 -0.767638 -0.794572 4 6 0 1.456993 -1.150893 -0.193042 5 8 0 2.169514 -0.000742 0.086070 6 1 0 0.046142 1.191520 -1.786693 7 1 0 0.045566 -1.189502 -1.788129 8 8 0 1.886390 2.234244 0.043990 9 8 0 1.883421 -2.235350 0.044943 10 6 0 -1.039421 -1.293197 0.091172 11 6 0 -1.038585 1.293732 0.092773 12 6 0 -0.899027 0.659571 1.460014 13 6 0 -0.899473 -0.660823 1.459198 14 1 0 -1.008787 -2.371870 0.129113 15 1 0 -1.007337 2.372337 0.132078 16 1 0 -0.812446 1.260613 2.342260 17 1 0 -0.813329 -1.262981 2.340732 18 6 0 -2.359918 -0.779082 -0.543220 19 1 0 -2.450691 -1.162001 -1.553375 20 1 0 -3.195095 -1.157342 0.030595 21 6 0 -2.359401 0.781210 -0.542246 22 1 0 -3.194311 1.159312 0.032057 23 1 0 -2.449953 1.165451 -1.551919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2935177 0.9171985 0.6758059 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.3726676013 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000801 0.000032 0.001032 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.721313680 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0018 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 -0.000267248 0.000141399 -0.000688880 2 6 0.000036636 -0.000776765 -0.000313986 3 6 -0.000057716 0.000745238 -0.000551599 4 6 0.000071783 -0.000081685 0.000335279 5 8 0.000179927 -0.000005312 0.000145125 6 1 0.000061456 -0.000030623 -0.000038665 7 1 -0.000049438 0.000076829 -0.000010510 8 8 0.000105286 0.000065490 0.000156444 9 8 -0.000028199 -0.000096503 -0.000228160 10 6 -0.000322550 -0.000392318 0.000205048 11 6 -0.000409139 0.000326581 0.000255906 12 6 0.000185367 -0.001198443 0.000430329 13 6 0.000198410 0.001205705 0.000424296 14 1 -0.000010274 -0.000004960 0.000061478 15 1 -0.000013148 0.000009583 0.000047469 16 1 0.000027804 -0.000059164 -0.000059215 17 1 0.000025499 0.000056078 -0.000072244 18 6 0.000088837 -0.000376212 -0.000041068 19 1 0.000070652 -0.000011879 -0.000018367 20 1 -0.000014093 0.000015871 -0.000003735 21 6 0.000073130 0.000399390 -0.000013339 22 1 -0.000024381 -0.000020201 -0.000000877 23 1 0.000071399 0.000011900 -0.000020729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001205705 RMS 0.000312703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000911369 RMS 0.000134951 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -6.53D-05 DEPred=-7.04D-05 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 6.99D-02 DXNew= 1.5769D+00 2.0960D-01 Trust test= 9.28D-01 RLast= 6.99D-02 DXMaxT set to 9.38D-01 ITU= 1 -1 1 1 1 1 -1 1 0 0 1 1 0 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00566 0.00803 0.01430 0.02037 0.02061 Eigenvalues --- 0.02232 0.02277 0.02977 0.03222 0.03604 Eigenvalues --- 0.03747 0.04376 0.04674 0.04879 0.04919 Eigenvalues --- 0.05221 0.05237 0.05406 0.05497 0.05842 Eigenvalues --- 0.06349 0.06794 0.07775 0.07905 0.07957 Eigenvalues --- 0.09373 0.09467 0.10414 0.10847 0.10946 Eigenvalues --- 0.15118 0.15999 0.16406 0.16539 0.19143 Eigenvalues --- 0.21425 0.22068 0.23730 0.24998 0.25249 Eigenvalues --- 0.27812 0.27985 0.30803 0.33164 0.34323 Eigenvalues --- 0.35323 0.35325 0.35359 0.35492 0.36517 Eigenvalues --- 0.36688 0.36712 0.36877 0.36961 0.37893 Eigenvalues --- 0.40548 0.45964 0.46613 0.49872 0.51362 Eigenvalues --- 0.64223 1.12166 1.13097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-5.63621913D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.62635 0.15432 0.17130 0.04803 Iteration 1 RMS(Cart)= 0.00128966 RMS(Int)= 0.00000651 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86745 0.00012 -0.00003 0.00020 0.00017 2.86763 R2 2.61058 0.00005 -0.00026 0.00080 0.00054 2.61112 R3 2.24752 0.00009 0.00005 0.00012 0.00017 2.24770 R4 2.90291 -0.00045 0.00100 -0.00197 -0.00097 2.90194 R5 2.04437 -0.00003 -0.00012 -0.00028 -0.00040 2.04397 R6 2.92718 0.00066 0.00212 0.00116 0.00327 2.93045 R7 2.86751 0.00011 -0.00004 0.00016 0.00012 2.86763 R8 2.04433 0.00001 -0.00010 -0.00026 -0.00035 2.04398 R9 2.92729 0.00058 0.00207 0.00108 0.00316 2.93044 R10 2.61059 0.00005 -0.00024 0.00077 0.00053 2.61112 R11 2.24752 0.00010 0.00006 0.00010 0.00016 2.24769 R12 2.86028 0.00050 -0.00087 0.00146 0.00059 2.86087 R13 2.04048 0.00001 -0.00008 0.00009 0.00001 2.04049 R14 2.93394 -0.00019 0.00058 -0.00110 -0.00053 2.93341 R15 2.86029 0.00052 -0.00081 0.00139 0.00059 2.86088 R16 2.04048 0.00001 -0.00008 0.00010 0.00002 2.04050 R17 2.93394 -0.00019 0.00057 -0.00109 -0.00052 2.93342 R18 2.49518 -0.00091 -0.00076 -0.00097 -0.00173 2.49345 R19 2.02395 -0.00005 -0.00005 -0.00003 -0.00008 2.02387 R20 2.02396 -0.00006 -0.00005 -0.00003 -0.00008 2.02388 R21 2.04866 -0.00003 -0.00027 0.00020 -0.00007 2.04859 R22 2.04393 -0.00001 0.00010 -0.00011 -0.00001 2.04393 R23 2.94853 0.00021 0.00012 0.00138 0.00150 2.95003 R24 2.04393 0.00000 0.00010 -0.00010 0.00001 2.04394 R25 2.04866 -0.00003 -0.00027 0.00020 -0.00008 2.04858 A1 1.90192 -0.00001 -0.00004 -0.00044 -0.00044 1.90148 A2 2.24732 0.00002 0.00013 0.00011 0.00024 2.24756 A3 2.13390 -0.00001 -0.00016 0.00032 0.00016 2.13406 A4 1.82555 0.00006 -0.00012 0.00054 0.00043 1.82598 A5 1.90175 -0.00011 -0.00042 0.00043 0.00001 1.90176 A6 1.92467 0.00005 0.00026 0.00023 0.00048 1.92516 A7 1.97186 0.00002 -0.00025 0.00043 0.00018 1.97204 A8 1.91688 -0.00007 -0.00045 0.00046 0.00001 1.91690 A9 1.92095 0.00005 0.00093 -0.00194 -0.00102 1.91994 A10 1.82561 0.00005 -0.00018 0.00056 0.00039 1.82600 A11 1.97204 -0.00003 -0.00040 0.00041 0.00001 1.97205 A12 1.91678 0.00002 -0.00033 0.00044 0.00011 1.91689 A13 1.90117 -0.00001 0.00003 0.00058 0.00060 1.90177 A14 1.92510 -0.00007 -0.00009 0.00012 0.00002 1.92512 A15 1.92098 0.00003 0.00092 -0.00197 -0.00104 1.91994 A16 1.90187 0.00000 -0.00002 -0.00043 -0.00041 1.90146 A17 2.24732 0.00001 0.00014 0.00010 0.00025 2.24757 A18 2.13387 -0.00001 -0.00016 0.00035 0.00020 2.13407 A19 1.96839 -0.00010 0.00038 -0.00009 0.00033 1.96872 A20 1.88178 0.00004 0.00000 -0.00026 -0.00026 1.88152 A21 1.91541 0.00002 -0.00009 0.00063 0.00054 1.91595 A22 1.86431 -0.00003 -0.00009 -0.00083 -0.00091 1.86339 A23 1.96382 0.00004 0.00018 -0.00004 0.00014 1.96397 A24 1.88557 -0.00002 0.00014 0.00022 0.00036 1.88593 A25 1.94904 -0.00004 -0.00015 0.00021 0.00006 1.94910 A26 1.88176 0.00003 0.00004 -0.00024 -0.00020 1.88156 A27 1.91550 0.00000 -0.00011 0.00061 0.00050 1.91600 A28 1.86428 0.00000 -0.00007 -0.00081 -0.00088 1.86340 A29 1.96381 0.00004 0.00016 -0.00002 0.00014 1.96395 A30 1.88556 -0.00003 0.00012 0.00020 0.00033 1.88589 A31 1.94901 -0.00005 -0.00014 0.00018 0.00003 1.94905 A32 2.00246 0.00007 0.00033 0.00021 0.00054 2.00300 A33 2.11346 0.00000 -0.00033 0.00039 0.00007 2.11352 A34 2.16726 -0.00008 0.00000 -0.00059 -0.00060 2.16666 A35 2.00246 0.00006 0.00034 0.00020 0.00054 2.00300 A36 2.11350 0.00000 -0.00031 0.00035 0.00004 2.11353 A37 2.16722 -0.00006 -0.00003 -0.00054 -0.00057 2.16665 A38 1.91239 -0.00004 -0.00049 0.00043 -0.00006 1.91233 A39 1.90092 0.00004 0.00005 -0.00004 0.00001 1.90093 A40 1.90774 -0.00003 -0.00004 0.00015 0.00011 1.90785 A41 1.88195 0.00000 0.00001 -0.00019 -0.00018 1.88177 A42 1.93245 0.00006 0.00039 -0.00033 0.00006 1.93250 A43 1.92799 -0.00003 0.00008 -0.00002 0.00005 1.92805 A44 1.90779 -0.00006 -0.00004 0.00007 0.00003 1.90782 A45 1.90088 0.00006 0.00005 0.00003 0.00008 1.90096 A46 1.91239 -0.00004 -0.00048 0.00042 -0.00006 1.91233 A47 1.92800 -0.00003 0.00006 -0.00001 0.00005 1.92805 A48 1.93245 0.00007 0.00038 -0.00032 0.00006 1.93251 A49 1.88193 0.00000 0.00002 -0.00019 -0.00017 1.88177 D1 0.02984 -0.00010 -0.00221 -0.00153 -0.00374 0.02610 D2 -2.08318 -0.00010 -0.00163 -0.00255 -0.00419 -2.08737 D3 2.08981 -0.00012 -0.00267 -0.00057 -0.00325 2.08656 D4 -3.10088 0.00009 0.00070 -0.00069 0.00001 -3.10087 D5 1.06929 0.00009 0.00128 -0.00172 -0.00045 1.06884 D6 -1.04091 0.00007 0.00024 0.00026 0.00050 -1.04041 D7 -0.05165 0.00009 0.00330 0.00250 0.00579 -0.04586 D8 3.07992 -0.00008 0.00062 0.00173 0.00234 3.08226 D9 -0.00047 0.00008 0.00049 0.00015 0.00064 0.00018 D10 -2.06583 0.00007 0.00078 -0.00111 -0.00033 -2.06616 D11 2.06528 0.00004 0.00012 0.00082 0.00094 2.06622 D12 2.06547 -0.00001 -0.00022 0.00123 0.00102 2.06648 D13 0.00010 -0.00002 0.00007 -0.00003 0.00004 0.00014 D14 -2.15197 -0.00005 -0.00059 0.00190 0.00131 -2.15066 D15 -2.06574 0.00002 0.00047 -0.00064 -0.00016 -2.06590 D16 2.15208 0.00001 0.00076 -0.00190 -0.00113 2.15095 D17 0.00001 -0.00002 0.00010 0.00003 0.00013 0.00014 D18 -1.05459 -0.00014 0.00001 -0.00145 -0.00145 -1.05604 D19 1.08997 -0.00007 0.00017 -0.00125 -0.00109 1.08888 D20 -3.07747 -0.00013 -0.00012 -0.00117 -0.00129 -3.07876 D21 0.94833 -0.00008 -0.00025 -0.00041 -0.00065 0.94768 D22 3.09290 -0.00001 -0.00009 -0.00020 -0.00029 3.09260 D23 -1.07455 -0.00006 -0.00037 -0.00012 -0.00049 -1.07504 D24 3.12991 -0.00007 -0.00023 -0.00089 -0.00112 3.12879 D25 -1.00871 0.00000 -0.00008 -0.00068 -0.00076 -1.00947 D26 1.10703 -0.00005 -0.00036 -0.00060 -0.00096 1.10607 D27 -0.02904 -0.00003 0.00137 0.00126 0.00264 -0.02641 D28 3.09539 0.00010 0.00276 0.00260 0.00536 3.10075 D29 2.08393 -0.00004 0.00081 0.00235 0.00317 2.08710 D30 -1.07482 0.00009 0.00220 0.00370 0.00590 -1.06893 D31 -2.08913 -0.00005 0.00190 0.00037 0.00228 -2.08685 D32 1.03530 0.00007 0.00329 0.00171 0.00501 1.04031 D33 -0.94835 0.00010 0.00011 0.00036 0.00046 -0.94788 D34 -3.09288 0.00002 -0.00006 0.00018 0.00012 -3.09276 D35 1.07457 0.00008 0.00023 0.00007 0.00030 1.07486 D36 1.05483 0.00014 -0.00035 0.00136 0.00101 1.05584 D37 -1.08971 0.00006 -0.00052 0.00118 0.00067 -1.08903 D38 3.07774 0.00012 -0.00023 0.00107 0.00084 3.07859 D39 -3.13011 0.00010 0.00021 0.00089 0.00110 -3.12901 D40 1.00854 0.00002 0.00005 0.00071 0.00076 1.00930 D41 -1.10720 0.00008 0.00033 0.00060 0.00094 -1.10626 D42 0.05133 -0.00004 -0.00296 -0.00240 -0.00535 0.04598 D43 -3.07444 -0.00016 -0.00425 -0.00363 -0.00787 -3.08231 D44 1.00000 -0.00005 0.00020 -0.00048 -0.00027 0.99973 D45 -2.14567 -0.00001 0.00035 0.00184 0.00219 -2.14348 D46 3.11461 0.00002 0.00020 0.00011 0.00032 3.11492 D47 -0.03106 0.00006 0.00034 0.00243 0.00278 -0.02829 D48 -1.00892 -0.00002 0.00023 0.00051 0.00075 -1.00817 D49 2.12860 0.00002 0.00037 0.00283 0.00320 2.13180 D50 1.05184 -0.00002 -0.00040 0.00003 -0.00038 1.05147 D51 3.10662 -0.00002 -0.00064 0.00002 -0.00062 3.10600 D52 -1.06865 -0.00005 -0.00055 0.00007 -0.00048 -1.06913 D53 3.07222 -0.00001 -0.00038 -0.00059 -0.00096 3.07126 D54 -1.15619 0.00000 -0.00061 -0.00059 -0.00120 -1.15739 D55 0.95172 -0.00004 -0.00052 -0.00055 -0.00106 0.95066 D56 -1.04240 0.00000 -0.00015 -0.00034 -0.00049 -1.04289 D57 1.01237 0.00000 -0.00039 -0.00034 -0.00073 1.01164 D58 3.12029 -0.00003 -0.00029 -0.00030 -0.00059 3.11970 D59 -1.00003 0.00003 -0.00032 0.00059 0.00027 -0.99975 D60 2.14563 -0.00001 -0.00034 -0.00183 -0.00217 2.14347 D61 -3.11473 -0.00001 -0.00031 0.00000 -0.00031 -3.11503 D62 0.03094 -0.00006 -0.00033 -0.00242 -0.00275 0.02818 D63 1.00885 0.00004 -0.00032 -0.00037 -0.00068 1.00816 D64 -2.12867 -0.00001 -0.00034 -0.00279 -0.00313 -2.13180 D65 1.06863 0.00006 0.00051 -0.00020 0.00031 1.06894 D66 -3.10663 0.00002 0.00059 -0.00014 0.00044 -3.10619 D67 -1.05190 0.00003 0.00036 -0.00011 0.00026 -1.05164 D68 -0.95171 0.00004 0.00044 0.00038 0.00082 -0.95088 D69 1.15622 0.00000 0.00052 0.00044 0.00096 1.15717 D70 -3.07224 0.00001 0.00030 0.00047 0.00077 -3.07147 D71 -3.12023 0.00003 0.00025 0.00014 0.00039 -3.11984 D72 -1.01230 0.00000 0.00033 0.00020 0.00052 -1.01178 D73 1.04243 0.00001 0.00010 0.00023 0.00033 1.04276 D74 0.00003 0.00000 0.00007 -0.00005 0.00002 0.00005 D75 -3.13735 -0.00005 -0.00008 -0.00245 -0.00252 -3.13987 D76 3.13741 0.00004 0.00010 0.00246 0.00255 3.13996 D77 0.00004 0.00000 -0.00005 0.00006 0.00001 0.00004 D78 0.00000 0.00001 0.00008 0.00008 0.00015 0.00015 D79 -2.09131 -0.00001 0.00001 0.00000 0.00000 -2.09131 D80 2.10835 -0.00004 -0.00030 0.00044 0.00014 2.10849 D81 -2.10832 0.00004 0.00047 -0.00035 0.00012 -2.10820 D82 2.08355 0.00002 0.00040 -0.00043 -0.00003 2.08352 D83 0.00003 0.00000 0.00009 0.00002 0.00010 0.00014 D84 2.09134 0.00002 0.00015 0.00012 0.00027 2.09161 D85 0.00002 0.00000 0.00008 0.00004 0.00012 0.00014 D86 -2.08350 -0.00003 -0.00023 0.00048 0.00025 -2.08324 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.009137 0.001800 NO RMS Displacement 0.001290 0.001200 NO Predicted change in Energy=-7.451704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.740060 1.127446 -2.090132 2 6 0 0.345318 0.749245 -1.627088 3 6 0 0.342822 -0.786371 -1.618520 4 6 0 1.736395 -1.174278 -2.077042 5 8 0 2.452749 -0.026105 -2.355877 6 1 0 -0.378476 1.169046 -2.312502 7 1 0 -0.382248 -1.211453 -2.299327 8 8 0 2.215971 2.210549 -2.213181 9 8 0 2.208822 -2.260223 -2.187798 10 6 0 0.086376 -1.303984 -0.179404 11 6 0 0.090788 1.283723 -0.193804 12 6 0 1.115988 0.652937 0.724345 13 6 0 1.113714 -0.666519 0.731712 14 1 0 0.133562 -2.382641 -0.165298 15 1 0 0.141627 2.362307 -0.191653 16 1 0 1.777794 1.256152 1.311847 17 1 0 1.773433 -1.265404 1.325962 18 6 0 -1.315653 -0.785913 0.239558 19 1 0 -2.064254 -1.171989 -0.442896 20 1 0 -1.545935 -1.158337 1.228561 21 6 0 -1.312963 0.775148 0.231006 22 1 0 -1.541801 1.159185 1.215900 23 1 0 -2.060331 1.156306 -0.455545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517482 0.000000 3 C 2.416069 1.535642 0.000000 4 C 2.301764 2.416091 1.517485 0.000000 5 O 1.381748 2.360841 2.360825 1.381743 0.000000 6 H 2.130581 1.081621 2.196711 3.165326 3.073451 7 H 3.165186 2.196723 1.081628 2.130597 3.073346 8 O 1.189431 2.445048 3.583831 3.421342 2.253674 9 O 3.421342 3.583845 2.445051 1.189425 2.253672 10 C 3.506766 2.525587 1.550723 2.518019 3.459730 11 C 2.518051 1.550727 2.525594 3.506619 3.459634 12 C 2.921628 2.476377 2.856293 3.401674 3.425755 13 C 3.401974 2.856354 2.476334 2.921413 3.425836 14 H 4.313530 3.462713 2.168807 2.772000 3.966174 15 H 2.772019 2.168855 3.462745 4.313399 3.966064 16 H 3.404623 3.308517 3.849428 4.170525 3.943596 17 H 4.170917 3.849523 3.308488 3.404426 3.943765 18 C 4.292526 2.932559 2.490581 3.851294 4.638367 19 H 4.740632 3.301437 2.706438 4.137073 5.037446 20 H 5.199643 3.920515 3.436805 4.658429 5.488135 21 C 3.851330 2.490597 2.932696 4.292544 4.638379 22 H 4.658483 3.436837 3.920577 5.199528 5.488072 23 H 4.137110 2.706539 3.301764 4.740886 5.037583 6 7 8 9 10 6 H 0.000000 7 H 2.380538 0.000000 8 O 2.797454 4.297471 0.000000 9 O 4.297621 2.797499 4.470850 0.000000 10 C 3.298799 2.173072 4.585125 3.074543 0.000000 11 C 2.173072 3.298923 3.074621 4.584936 2.587751 12 C 3.423775 3.855289 3.502168 4.261615 2.388808 13 C 3.855279 3.423748 4.262029 3.501813 1.513908 14 H 4.181764 2.488337 5.443129 2.900379 1.079781 15 H 2.488450 4.181924 2.900432 5.442947 3.666728 16 H 4.218175 4.878057 3.678138 4.979779 3.411602 17 H 4.878082 4.218127 4.980324 3.677736 2.261366 18 C 3.348609 2.738296 5.240905 4.526320 1.552293 19 H 3.437691 2.505401 5.735486 4.742163 2.170728 20 H 4.395316 3.715236 6.111213 5.194600 2.160560 21 C 2.738221 3.348939 4.526345 5.240903 2.539562 22 H 3.715245 4.395601 5.194691 6.111030 3.265737 23 H 2.505411 3.438280 4.742095 5.735768 3.276833 11 12 13 14 15 11 C 0.000000 12 C 1.513910 0.000000 13 C 2.388808 1.319479 0.000000 14 H 3.666725 3.312304 2.170346 0.000000 15 H 1.079784 2.170341 3.312302 4.745028 0.000000 16 H 2.261357 1.070988 2.115236 4.257497 2.482163 17 H 3.411602 2.115232 1.070992 2.482187 4.257491 18 C 2.539542 2.866738 2.481591 2.194009 3.495840 19 H 3.276702 3.847953 3.425592 2.524506 4.173761 20 H 3.265829 3.258954 2.749996 2.502494 4.154492 21 C 1.552298 2.481556 2.866683 3.495873 2.193979 22 H 2.160584 2.749864 3.258741 4.154405 2.502526 23 H 2.170727 3.425569 3.847965 4.173914 2.524420 16 17 18 19 20 16 H 0.000000 17 H 2.521599 0.000000 18 C 3.858659 3.309477 0.000000 19 H 4.871994 4.226751 1.084067 0.000000 20 H 4.108999 3.322522 1.081599 1.750031 0.000000 21 C 3.309436 3.858577 1.561087 2.193154 2.188094 22 H 3.322397 4.108712 2.188102 2.908425 2.317560 23 H 4.226683 4.871980 2.193155 2.328333 2.908331 21 22 23 21 C 0.000000 22 H 1.081605 0.000000 23 H 1.084063 1.750032 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 1.457898 1.150855 -0.191817 2 6 0 0.118583 0.767884 -0.793749 3 6 0 0.118556 -0.767758 -0.793875 4 6 0 1.457746 -1.150909 -0.191773 5 8 0 2.168613 -0.000071 0.090103 6 1 0 0.045825 1.190409 -1.786766 7 1 0 0.045926 -1.190129 -1.786975 8 8 0 1.886565 2.235373 0.042298 9 8 0 1.886276 -2.235477 0.042333 10 6 0 -1.040099 -1.293861 0.092395 11 6 0 -1.039927 1.293889 0.092776 12 6 0 -0.901099 0.659542 1.460348 13 6 0 -0.901222 -0.659936 1.460156 14 1 0 -1.009497 -2.372506 0.131329 15 1 0 -1.009233 2.372522 0.132047 16 1 0 -0.812971 1.260471 2.342467 17 1 0 -0.813241 -1.261128 2.342115 18 6 0 -2.359445 -0.780339 -0.544185 19 1 0 -2.448505 -1.163733 -1.554274 20 1 0 -3.195474 -1.158681 0.028326 21 6 0 -2.359411 0.780748 -0.543837 22 1 0 -3.195344 1.158879 0.028964 23 1 0 -2.448592 1.164600 -1.553737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2928068 0.9165993 0.6754431 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.1907698056 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000126 0.000167 -0.000164 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.721319823 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 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 -0.000033466 -0.000009043 0.000017549 2 6 -0.000036166 -0.000283864 0.000230840 3 6 -0.000037912 0.000280586 0.000243184 4 6 -0.000051475 0.000022538 -0.000010645 5 8 0.000068069 0.000002828 0.000007287 6 1 -0.000049049 0.000008024 -0.000123919 7 1 -0.000044963 -0.000005766 -0.000123455 8 8 -0.000016677 -0.000156897 -0.000019404 9 8 -0.000009848 0.000148079 -0.000012305 10 6 -0.000081489 0.000062995 -0.000247286 11 6 -0.000083511 -0.000060806 -0.000235009 12 6 0.000141068 0.000010258 0.000158973 13 6 0.000141977 -0.000010088 0.000167808 14 1 0.000013810 0.000023310 -0.000035553 15 1 0.000017740 -0.000025707 -0.000043386 16 1 -0.000025302 0.000032411 -0.000002610 17 1 -0.000025926 -0.000032120 -0.000006904 18 6 0.000033602 -0.000069303 0.000034671 19 1 0.000040995 0.000022592 -0.000037624 20 1 -0.000020949 0.000067958 0.000026823 21 6 0.000037879 0.000063933 0.000027103 22 1 -0.000016531 -0.000068319 0.000023199 23 1 0.000038125 -0.000023597 -0.000039335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283864 RMS 0.000096158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296950 RMS 0.000052532 Search for a local minimum. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 DE= -6.14D-06 DEPred=-7.45D-06 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 1.5769D+00 6.0490D-02 Trust test= 8.24D-01 RLast= 2.02D-02 DXMaxT set to 9.38D-01 ITU= 1 1 -1 1 1 1 1 -1 1 0 0 1 1 0 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00567 0.00761 0.01430 0.02059 0.02128 Eigenvalues --- 0.02243 0.02285 0.02976 0.03233 0.03625 Eigenvalues --- 0.04146 0.04376 0.04708 0.04882 0.04920 Eigenvalues --- 0.05229 0.05239 0.05402 0.05494 0.05842 Eigenvalues --- 0.06290 0.06793 0.07776 0.07870 0.07922 Eigenvalues --- 0.09452 0.09482 0.10480 0.10948 0.11097 Eigenvalues --- 0.15722 0.16000 0.16413 0.16846 0.19150 Eigenvalues --- 0.21321 0.21430 0.24095 0.24998 0.26761 Eigenvalues --- 0.27691 0.27987 0.30801 0.31779 0.34371 Eigenvalues --- 0.35243 0.35325 0.35328 0.35349 0.35861 Eigenvalues --- 0.36688 0.36706 0.36876 0.36928 0.37894 Eigenvalues --- 0.39675 0.45968 0.47468 0.49164 0.51311 Eigenvalues --- 0.63648 1.12170 1.13709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-8.20778693D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94201 0.08591 -0.00715 -0.02568 0.00491 Iteration 1 RMS(Cart)= 0.00041650 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86763 -0.00002 -0.00001 0.00002 0.00001 2.86764 R2 2.61112 -0.00011 -0.00001 -0.00008 -0.00009 2.61104 R3 2.24770 -0.00015 -0.00002 -0.00012 -0.00014 2.24756 R4 2.90194 -0.00030 0.00008 -0.00075 -0.00067 2.90127 R5 2.04397 0.00011 0.00004 0.00023 0.00027 2.04424 R6 2.93045 -0.00012 -0.00042 -0.00028 -0.00070 2.92975 R7 2.86763 -0.00002 -0.00001 0.00002 0.00000 2.86764 R8 2.04398 0.00011 0.00004 0.00022 0.00026 2.04425 R9 2.93044 -0.00011 -0.00042 -0.00026 -0.00068 2.92976 R10 2.61112 -0.00011 -0.00001 -0.00007 -0.00008 2.61103 R11 2.24769 -0.00014 -0.00002 -0.00012 -0.00013 2.24755 R12 2.86087 0.00017 0.00004 0.00063 0.00067 2.86154 R13 2.04049 -0.00002 0.00001 -0.00005 -0.00004 2.04045 R14 2.93341 -0.00007 -0.00004 -0.00026 -0.00030 2.93311 R15 2.86088 0.00017 0.00004 0.00061 0.00065 2.86153 R16 2.04050 -0.00002 0.00001 -0.00006 -0.00004 2.04045 R17 2.93342 -0.00007 -0.00004 -0.00025 -0.00029 2.93313 R18 2.49345 0.00003 0.00027 -0.00028 -0.00001 2.49344 R19 2.02387 0.00000 0.00001 -0.00003 -0.00002 2.02385 R20 2.02388 0.00000 0.00001 -0.00004 -0.00003 2.02385 R21 2.04859 -0.00001 0.00004 -0.00008 -0.00005 2.04854 R22 2.04393 0.00001 -0.00002 0.00002 -0.00001 2.04392 R23 2.95003 -0.00009 -0.00014 0.00026 0.00012 2.95014 R24 2.04394 0.00000 -0.00002 0.00000 -0.00002 2.04392 R25 2.04858 -0.00001 0.00004 -0.00007 -0.00004 2.04855 A1 1.90148 0.00007 0.00003 0.00016 0.00018 1.90166 A2 2.24756 0.00003 -0.00004 0.00018 0.00014 2.24770 A3 2.13406 -0.00010 0.00001 -0.00034 -0.00032 2.13373 A4 1.82598 -0.00001 -0.00003 0.00005 0.00002 1.82600 A5 1.90176 0.00000 0.00000 -0.00025 -0.00026 1.90150 A6 1.92516 -0.00003 -0.00003 -0.00026 -0.00029 1.92487 A7 1.97204 -0.00003 -0.00002 -0.00049 -0.00051 1.97153 A8 1.91690 0.00004 0.00001 0.00004 0.00005 1.91695 A9 1.91994 0.00002 0.00006 0.00086 0.00092 1.92086 A10 1.82600 -0.00001 -0.00002 0.00000 -0.00002 1.82598 A11 1.97205 -0.00003 -0.00002 -0.00052 -0.00053 1.97152 A12 1.91689 0.00004 0.00001 0.00007 0.00008 1.91697 A13 1.90177 0.00000 -0.00001 -0.00030 -0.00031 1.90146 A14 1.92512 -0.00002 -0.00003 -0.00021 -0.00024 1.92488 A15 1.91994 0.00002 0.00006 0.00089 0.00096 1.92089 A16 1.90146 0.00007 0.00002 0.00019 0.00021 1.90167 A17 2.24757 0.00003 -0.00003 0.00016 0.00012 2.24769 A18 2.13407 -0.00010 0.00002 -0.00035 -0.00034 2.13373 A19 1.96872 -0.00012 -0.00002 -0.00033 -0.00035 1.96837 A20 1.88152 0.00006 0.00003 0.00050 0.00053 1.88205 A21 1.91595 0.00001 0.00006 -0.00046 -0.00041 1.91554 A22 1.86339 -0.00007 0.00003 0.00012 0.00015 1.86354 A23 1.96397 -0.00004 -0.00006 -0.00001 -0.00007 1.96389 A24 1.88593 0.00003 0.00003 -0.00037 -0.00034 1.88559 A25 1.94910 0.00001 -0.00008 0.00025 0.00017 1.94926 A26 1.88156 0.00006 0.00003 0.00051 0.00053 1.88209 A27 1.91600 0.00000 0.00006 -0.00055 -0.00049 1.91552 A28 1.86340 -0.00007 0.00003 0.00010 0.00013 1.86354 A29 1.96395 -0.00004 -0.00005 0.00001 -0.00004 1.96391 A30 1.88589 0.00003 0.00003 -0.00035 -0.00032 1.88557 A31 1.94905 0.00001 -0.00008 0.00030 0.00021 1.94926 A32 2.00300 -0.00006 -0.00009 -0.00016 -0.00025 2.00275 A33 2.11352 -0.00001 0.00002 -0.00008 -0.00007 2.11346 A34 2.16666 0.00007 0.00007 0.00025 0.00032 2.16698 A35 2.00300 -0.00006 -0.00009 -0.00016 -0.00026 2.00275 A36 2.11353 -0.00001 0.00001 -0.00010 -0.00008 2.11345 A37 2.16665 0.00007 0.00008 0.00026 0.00034 2.16699 A38 1.91233 -0.00003 0.00006 -0.00035 -0.00029 1.91204 A39 1.90093 0.00006 0.00001 0.00066 0.00067 1.90161 A40 1.90785 -0.00001 0.00000 -0.00015 -0.00014 1.90770 A41 1.88177 0.00002 0.00006 0.00031 0.00037 1.88214 A42 1.93250 -0.00002 -0.00007 -0.00012 -0.00019 1.93231 A43 1.92805 -0.00002 -0.00006 -0.00034 -0.00040 1.92765 A44 1.90782 0.00000 0.00000 -0.00011 -0.00011 1.90771 A45 1.90096 0.00005 0.00001 0.00061 0.00062 1.90158 A46 1.91233 -0.00003 0.00006 -0.00033 -0.00026 1.91206 A47 1.92805 -0.00002 -0.00005 -0.00036 -0.00042 1.92763 A48 1.93251 -0.00002 -0.00007 -0.00012 -0.00019 1.93232 A49 1.88177 0.00002 0.00006 0.00032 0.00038 1.88214 D1 0.02610 -0.00001 0.00007 -0.00058 -0.00051 0.02560 D2 -2.08737 0.00003 0.00011 0.00010 0.00021 -2.08716 D3 2.08656 0.00002 0.00005 -0.00063 -0.00058 2.08598 D4 -3.10087 -0.00002 -0.00011 -0.00086 -0.00097 -3.10184 D5 1.06884 0.00002 -0.00007 -0.00018 -0.00026 1.06858 D6 -1.04041 0.00001 -0.00013 -0.00092 -0.00104 -1.04146 D7 -0.04586 0.00002 -0.00012 0.00114 0.00102 -0.04484 D8 3.08226 0.00004 0.00004 0.00141 0.00145 3.08371 D9 0.00018 0.00000 0.00000 -0.00010 -0.00010 0.00007 D10 -2.06616 0.00002 0.00003 0.00054 0.00056 -2.06560 D11 2.06622 -0.00001 -0.00005 -0.00031 -0.00036 2.06587 D12 2.06648 -0.00003 -0.00003 -0.00064 -0.00067 2.06581 D13 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D14 -2.15066 -0.00004 -0.00008 -0.00085 -0.00092 -2.15158 D15 -2.06590 0.00001 0.00004 0.00015 0.00020 -2.06570 D16 2.15095 0.00004 0.00007 0.00079 0.00087 2.15181 D17 0.00014 0.00000 0.00000 -0.00005 -0.00006 0.00009 D18 -1.05604 0.00001 0.00013 -0.00006 0.00007 -1.05598 D19 1.08888 0.00000 0.00012 -0.00006 0.00005 1.08893 D20 -3.07876 -0.00002 0.00007 0.00004 0.00011 -3.07865 D21 0.94768 0.00001 0.00009 -0.00013 -0.00004 0.94764 D22 3.09260 0.00000 0.00007 -0.00013 -0.00006 3.09255 D23 -1.07504 -0.00002 0.00002 -0.00002 0.00000 -1.07504 D24 3.12879 0.00002 0.00012 -0.00013 -0.00002 3.12878 D25 -1.00947 0.00001 0.00010 -0.00013 -0.00003 -1.00950 D26 1.10607 -0.00001 0.00005 -0.00003 0.00002 1.10610 D27 -0.02641 0.00001 -0.00007 0.00075 0.00069 -0.02572 D28 3.10075 0.00002 0.00008 0.00068 0.00076 3.10152 D29 2.08710 -0.00003 -0.00010 -0.00001 -0.00011 2.08699 D30 -1.06893 -0.00002 0.00005 -0.00008 -0.00003 -1.06896 D31 -2.08685 -0.00002 -0.00005 0.00077 0.00072 -2.08613 D32 1.04031 -0.00001 0.00010 0.00070 0.00080 1.04111 D33 -0.94788 -0.00001 -0.00009 0.00022 0.00013 -0.94776 D34 -3.09276 0.00000 -0.00007 0.00020 0.00013 -3.09263 D35 1.07486 0.00002 -0.00002 0.00009 0.00007 1.07493 D36 1.05584 -0.00001 -0.00012 0.00014 0.00002 1.05586 D37 -1.08903 0.00000 -0.00011 0.00012 0.00002 -1.08902 D38 3.07859 0.00002 -0.00006 0.00002 -0.00004 3.07855 D39 -3.12901 -0.00002 -0.00012 0.00020 0.00009 -3.12892 D40 1.00930 -0.00001 -0.00010 0.00019 0.00009 1.00939 D41 -1.10626 0.00002 -0.00005 0.00008 0.00003 -1.10623 D42 0.04598 -0.00003 0.00012 -0.00121 -0.00109 0.04489 D43 -3.08231 -0.00003 -0.00002 -0.00115 -0.00117 -3.08347 D44 0.99973 -0.00005 0.00003 -0.00035 -0.00031 0.99942 D45 -2.14348 -0.00003 -0.00009 0.00016 0.00006 -2.14341 D46 3.11492 -0.00003 0.00009 -0.00059 -0.00051 3.11442 D47 -0.02829 -0.00001 -0.00004 -0.00009 -0.00013 -0.02842 D48 -1.00817 -0.00002 -0.00004 -0.00055 -0.00059 -1.00876 D49 2.13180 0.00000 -0.00016 -0.00005 -0.00021 2.13159 D50 1.05147 -0.00003 -0.00001 -0.00034 -0.00035 1.05111 D51 3.10600 0.00001 0.00010 0.00022 0.00032 3.10632 D52 -1.06913 0.00001 0.00003 0.00012 0.00015 -1.06898 D53 3.07126 0.00001 0.00005 0.00012 0.00017 3.07143 D54 -1.15739 0.00006 0.00016 0.00068 0.00084 -1.15655 D55 0.95066 0.00006 0.00009 0.00058 0.00068 0.95134 D56 -1.04289 -0.00001 -0.00006 0.00001 -0.00005 -1.04294 D57 1.01164 0.00003 0.00005 0.00057 0.00062 1.01226 D58 3.11970 0.00004 -0.00001 0.00047 0.00046 3.12016 D59 -0.99975 0.00005 -0.00003 0.00034 0.00031 -0.99944 D60 2.14347 0.00003 0.00009 -0.00015 -0.00006 2.14341 D61 -3.11503 0.00003 -0.00008 0.00067 0.00059 -3.11444 D62 0.02818 0.00001 0.00004 0.00018 0.00022 0.02840 D63 1.00816 0.00002 0.00004 0.00054 0.00058 1.00874 D64 -2.13180 0.00000 0.00016 0.00005 0.00021 -2.13159 D65 1.06894 -0.00001 -0.00003 0.00000 -0.00003 1.06892 D66 -3.10619 -0.00001 -0.00009 -0.00013 -0.00022 -3.10641 D67 -1.05164 0.00004 0.00002 0.00042 0.00044 -1.05120 D68 -0.95088 -0.00006 -0.00009 -0.00047 -0.00055 -0.95144 D69 1.15717 -0.00005 -0.00015 -0.00060 -0.00075 1.15642 D70 -3.07147 -0.00001 -0.00004 -0.00005 -0.00009 -3.07156 D71 -3.11984 -0.00004 0.00001 -0.00043 -0.00042 -3.12025 D72 -1.01178 -0.00004 -0.00005 -0.00057 -0.00061 -1.01239 D73 1.04276 0.00001 0.00006 -0.00001 0.00005 1.04281 D74 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D75 -3.13987 -0.00002 0.00013 -0.00054 -0.00042 -3.14029 D76 3.13996 0.00002 -0.00013 0.00048 0.00035 3.14031 D77 0.00004 0.00000 0.00000 -0.00004 -0.00003 0.00001 D78 0.00015 0.00000 0.00000 -0.00008 -0.00009 0.00007 D79 -2.09131 -0.00005 0.00002 -0.00054 -0.00053 -2.09184 D80 2.10849 -0.00005 0.00003 -0.00063 -0.00060 2.10789 D81 -2.10820 0.00005 -0.00004 0.00053 0.00049 -2.10771 D82 2.08352 0.00000 -0.00002 0.00006 0.00005 2.08357 D83 0.00014 0.00000 -0.00001 -0.00003 -0.00003 0.00011 D84 2.09161 0.00005 -0.00003 0.00043 0.00040 2.09201 D85 0.00014 0.00000 -0.00001 -0.00003 -0.00003 0.00011 D86 -2.08324 0.00000 0.00000 -0.00012 -0.00011 -2.08335 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.001897 0.001800 NO RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-9.564048D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.739882 1.127282 -2.089804 2 6 0 0.345058 0.749085 -1.626983 3 6 0 0.342519 -0.786177 -1.618420 4 6 0 1.736115 -1.174099 -2.076869 5 8 0 2.452997 -0.026107 -2.354874 6 1 0 -0.378484 1.168452 -2.313156 7 1 0 -0.382327 -1.210763 -2.299998 8 8 0 2.215646 2.210276 -2.213666 9 8 0 2.208402 -2.259957 -2.188316 10 6 0 0.086410 -1.303783 -0.179631 11 6 0 0.090815 1.283513 -0.194030 12 6 0 1.116006 0.652942 0.724847 13 6 0 1.113752 -0.666507 0.732204 14 1 0 0.133793 -2.382417 -0.166027 15 1 0 0.141852 2.362066 -0.192445 16 1 0 1.777638 1.256440 1.312236 17 1 0 1.773323 -1.265679 1.326301 18 6 0 -1.315407 -0.785966 0.239777 19 1 0 -2.063887 -1.171883 -0.442860 20 1 0 -1.545856 -1.157938 1.228908 21 6 0 -1.312734 0.775158 0.231147 22 1 0 -1.541784 1.158814 1.216129 23 1 0 -2.059971 1.156076 -0.455648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517488 0.000000 3 C 2.415813 1.535288 0.000000 4 C 2.301420 2.415796 1.517488 0.000000 5 O 1.381702 2.360964 2.360973 1.381700 0.000000 6 H 2.130506 1.081765 2.196151 3.164633 3.073434 7 H 3.164554 2.196143 1.081768 2.130475 3.073351 8 O 1.189357 2.445072 3.583526 3.420915 2.253371 9 O 3.420907 3.583501 2.445062 1.189354 2.253366 10 C 3.506109 2.525072 1.550362 2.517510 3.459028 11 C 2.517496 1.550357 2.525047 3.505988 3.458938 12 C 2.921725 2.476833 2.856614 3.401797 3.425395 13 C 3.401976 2.856667 2.476803 2.921622 3.425454 14 H 4.312589 3.461983 2.168178 2.771062 3.965093 15 H 2.770986 2.168156 3.461952 4.312446 3.964954 16 H 3.404700 3.308882 3.849753 4.170765 3.943188 17 H 4.170989 3.849817 3.308852 3.404605 3.943291 18 C 4.292115 2.932288 2.490304 3.850881 4.637938 19 H 4.739962 3.300800 2.705827 4.136424 5.036948 20 H 5.199245 3.920255 3.436778 4.658300 5.487746 21 C 3.850879 2.490302 2.932325 4.292088 4.637916 22 H 4.658273 3.436762 3.920236 5.199128 5.487656 23 H 4.136445 2.705889 3.300961 4.740078 5.037013 6 7 8 9 10 6 H 0.000000 7 H 2.379255 0.000000 8 O 2.797286 4.296560 0.000000 9 O 4.296691 2.797348 4.470311 0.000000 10 C 3.298485 2.173551 4.584709 3.074400 0.000000 11 C 2.173517 3.298542 3.074529 4.584488 2.587339 12 C 3.424720 3.855915 3.502764 4.262021 2.388915 13 C 3.855912 3.424721 4.262417 3.502396 1.514264 14 H 4.181060 2.488571 5.442405 2.899767 1.079761 15 H 2.488550 4.181107 2.899827 5.442171 3.666290 16 H 4.219013 4.878603 3.678810 4.980409 3.411840 17 H 4.878618 4.218990 4.980891 3.678371 2.261627 18 C 3.348886 2.738895 5.240724 4.526092 1.552137 19 H 3.437406 2.505617 5.734907 4.741621 2.170361 20 H 4.395573 3.716149 6.111062 5.194836 2.160913 21 C 2.738792 3.349065 4.526162 5.240622 2.539357 22 H 3.716074 4.395723 5.194935 6.110821 3.265508 23 H 2.505571 3.437739 4.741611 5.735018 3.276285 11 12 13 14 15 11 C 0.000000 12 C 1.514255 0.000000 13 C 2.388908 1.319471 0.000000 14 H 3.666289 3.312371 2.170596 0.000000 15 H 1.079762 2.170600 3.312373 4.744564 0.000000 16 H 2.261623 1.070978 2.115397 4.257789 2.482392 17 H 3.411834 2.115400 1.070977 2.482379 4.257795 18 C 2.539368 2.866621 2.481445 2.193972 3.495787 19 H 3.276222 3.847758 3.425430 2.524248 4.173343 20 H 3.265597 3.258661 2.749861 2.503281 4.154399 21 C 1.552144 2.481421 2.866581 3.495779 2.193976 22 H 2.160897 2.749747 3.258504 4.154303 2.503303 23 H 2.170384 3.425426 3.847768 4.173418 2.524225 16 17 18 19 20 16 H 0.000000 17 H 2.522161 0.000000 18 C 3.858564 3.309216 0.000000 19 H 4.871799 4.226453 1.084043 0.000000 20 H 4.108744 3.322355 1.081596 1.750245 0.000000 21 C 3.309197 3.858513 1.561149 2.193054 2.187860 22 H 3.322247 4.108556 2.187848 2.908090 2.316791 23 H 4.226432 4.871794 2.193062 2.327998 2.908041 21 22 23 21 C 0.000000 22 H 1.081593 0.000000 23 H 1.084043 1.750246 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 1.457695 1.150653 -0.191575 2 6 0 0.118534 0.767701 -0.793874 3 6 0 0.118443 -0.767587 -0.793996 4 6 0 1.457521 -1.150767 -0.191658 5 8 0 2.168209 -0.000123 0.091242 6 1 0 0.046602 1.189775 -1.787301 7 1 0 0.046604 -1.189480 -1.787509 8 8 0 1.886800 2.235063 0.041866 9 8 0 1.886362 -2.235248 0.041921 10 6 0 -1.039859 -1.293633 0.092138 11 6 0 -1.039634 1.293706 0.092451 12 6 0 -0.901481 0.659600 1.460585 13 6 0 -0.901610 -0.659871 1.460431 14 1 0 -1.008801 -2.372252 0.130864 15 1 0 -1.008393 2.372312 0.131416 16 1 0 -0.813496 1.260831 2.342500 17 1 0 -0.813750 -1.261330 2.342202 18 6 0 -2.359262 -0.780354 -0.544139 19 1 0 -2.448000 -1.163610 -1.554282 20 1 0 -3.195579 -1.158213 0.028266 21 6 0 -2.359155 0.780796 -0.543897 22 1 0 -3.195360 1.158578 0.028717 23 1 0 -2.447947 1.164388 -1.553908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929590 0.9166401 0.6755551 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.2308003532 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000044 0.000011 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.721320624 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0018 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 0.000013401 -0.000041290 -0.000084107 2 6 0.000051055 -0.000225519 0.000054054 3 6 0.000050475 0.000223710 0.000036597 4 6 0.000024165 0.000041669 -0.000048585 5 8 -0.000058002 0.000001909 0.000030587 6 1 -0.000006970 0.000049474 0.000021049 7 1 -0.000012561 -0.000047954 0.000025737 8 8 -0.000002184 0.000026851 0.000025266 9 8 -0.000003359 -0.000033440 0.000010921 10 6 -0.000042045 -0.000049040 0.000005610 11 6 -0.000053211 0.000052676 0.000006138 12 6 0.000080632 0.000055256 -0.000047995 13 6 0.000075551 -0.000058218 -0.000046824 14 1 0.000003373 -0.000000663 0.000022297 15 1 0.000003105 0.000001160 0.000025344 16 1 -0.000032459 0.000024111 0.000017755 17 1 -0.000031720 -0.000023382 0.000017749 18 6 -0.000032195 0.000004239 -0.000025696 19 1 -0.000007589 0.000002244 -0.000006438 20 1 0.000009929 0.000000490 -0.000005799 21 6 -0.000031117 -0.000002308 -0.000022303 22 1 0.000007601 0.000000945 -0.000004450 23 1 -0.000005875 -0.000002919 -0.000006907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225519 RMS 0.000050863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097128 RMS 0.000019206 Search for a local minimum. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 DE= -8.01D-07 DEPred=-9.56D-07 R= 8.38D-01 Trust test= 8.38D-01 RLast= 5.40D-03 DXMaxT set to 9.38D-01 ITU= 0 1 1 -1 1 1 1 1 -1 1 0 0 1 1 0 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00567 0.00791 0.01429 0.02059 0.02139 Eigenvalues --- 0.02267 0.02295 0.02976 0.03200 0.03628 Eigenvalues --- 0.04374 0.04695 0.04839 0.04919 0.05006 Eigenvalues --- 0.05226 0.05287 0.05494 0.05743 0.05847 Eigenvalues --- 0.05902 0.06796 0.07774 0.07919 0.08662 Eigenvalues --- 0.09458 0.09586 0.10439 0.10946 0.11016 Eigenvalues --- 0.15699 0.16000 0.16412 0.16600 0.19151 Eigenvalues --- 0.20155 0.21429 0.24223 0.24998 0.26619 Eigenvalues --- 0.27970 0.28022 0.29692 0.30808 0.34411 Eigenvalues --- 0.34446 0.35325 0.35325 0.35370 0.35626 Eigenvalues --- 0.36687 0.36715 0.36876 0.36917 0.37894 Eigenvalues --- 0.39764 0.45153 0.45974 0.49156 0.51295 Eigenvalues --- 0.64347 1.12177 1.14064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.61356873D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81672 0.22555 0.00300 -0.01408 -0.03119 Iteration 1 RMS(Cart)= 0.00032768 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86764 0.00000 0.00001 0.00003 0.00004 2.86767 R2 2.61104 -0.00005 0.00007 -0.00015 -0.00008 2.61096 R3 2.24756 0.00002 0.00002 -0.00003 -0.00001 2.24755 R4 2.90127 -0.00010 0.00002 -0.00059 -0.00057 2.90071 R5 2.04424 0.00001 -0.00004 0.00010 0.00006 2.04430 R6 2.92975 -0.00001 -0.00006 0.00007 0.00001 2.92976 R7 2.86764 0.00000 0.00000 0.00003 0.00004 2.86767 R8 2.04425 0.00001 -0.00004 0.00010 0.00006 2.04430 R9 2.92976 -0.00001 -0.00007 0.00007 0.00000 2.92976 R10 2.61103 -0.00004 0.00007 -0.00014 -0.00007 2.61096 R11 2.24755 0.00003 0.00002 -0.00003 -0.00001 2.24755 R12 2.86154 0.00001 0.00002 0.00013 0.00015 2.86169 R13 2.04045 0.00000 0.00002 -0.00003 0.00000 2.04045 R14 2.93311 0.00002 -0.00006 0.00002 -0.00003 2.93308 R15 2.86153 0.00001 0.00002 0.00013 0.00014 2.86167 R16 2.04045 0.00000 0.00002 -0.00003 0.00000 2.04045 R17 2.93313 0.00001 -0.00006 0.00002 -0.00004 2.93309 R18 2.49344 0.00008 0.00010 0.00002 0.00012 2.49356 R19 2.02385 0.00000 0.00001 -0.00001 0.00000 2.02385 R20 2.02385 0.00000 0.00001 -0.00001 0.00000 2.02385 R21 2.04854 0.00001 0.00005 -0.00003 0.00001 2.04856 R22 2.04392 -0.00001 -0.00002 0.00000 -0.00002 2.04390 R23 2.95014 -0.00001 -0.00001 0.00000 -0.00001 2.95013 R24 2.04392 -0.00001 -0.00002 0.00000 -0.00002 2.04390 R25 2.04855 0.00001 0.00005 -0.00003 0.00001 2.04856 A1 1.90166 0.00000 -0.00005 0.00005 0.00000 1.90167 A2 2.24770 -0.00002 -0.00004 0.00000 -0.00004 2.24766 A3 2.13373 0.00002 0.00009 -0.00006 0.00003 2.13377 A4 1.82600 0.00000 0.00002 0.00002 0.00004 1.82604 A5 1.90150 -0.00001 0.00007 -0.00032 -0.00025 1.90125 A6 1.92487 0.00001 0.00006 0.00037 0.00043 1.92529 A7 1.97153 0.00002 0.00012 0.00018 0.00030 1.97183 A8 1.91695 0.00002 0.00003 0.00011 0.00014 1.91709 A9 1.92086 -0.00004 -0.00028 -0.00034 -0.00062 1.92024 A10 1.82598 0.00000 0.00004 0.00002 0.00005 1.82603 A11 1.97152 0.00001 0.00011 0.00018 0.00030 1.97181 A12 1.91697 0.00002 0.00003 0.00010 0.00012 1.91710 A13 1.90146 -0.00001 0.00010 -0.00032 -0.00021 1.90125 A14 1.92488 0.00001 0.00002 0.00039 0.00042 1.92529 A15 1.92089 -0.00004 -0.00028 -0.00034 -0.00062 1.92027 A16 1.90167 0.00000 -0.00005 0.00006 0.00000 1.90167 A17 2.24769 -0.00002 -0.00003 0.00000 -0.00004 2.24765 A18 2.13373 0.00002 0.00010 -0.00006 0.00004 2.13377 A19 1.96837 0.00000 0.00005 -0.00016 -0.00011 1.96826 A20 1.88205 -0.00001 -0.00010 -0.00013 -0.00023 1.88182 A21 1.91554 0.00003 0.00016 0.00017 0.00033 1.91587 A22 1.86354 -0.00004 -0.00007 -0.00014 -0.00021 1.86333 A23 1.96389 -0.00002 -0.00003 -0.00010 -0.00012 1.96377 A24 1.88559 0.00004 0.00010 0.00017 0.00027 1.88587 A25 1.94926 -0.00001 -0.00007 0.00001 -0.00006 1.94921 A26 1.88209 -0.00002 -0.00010 -0.00015 -0.00024 1.88185 A27 1.91552 0.00003 0.00017 0.00018 0.00035 1.91587 A28 1.86354 -0.00003 -0.00007 -0.00016 -0.00022 1.86331 A29 1.96391 -0.00002 -0.00003 -0.00010 -0.00013 1.96378 A30 1.88557 0.00005 0.00009 0.00019 0.00028 1.88585 A31 1.94926 -0.00001 -0.00008 0.00003 -0.00006 1.94920 A32 2.00275 -0.00002 0.00000 -0.00002 -0.00001 2.00274 A33 2.11346 -0.00002 0.00005 -0.00023 -0.00018 2.11328 A34 2.16698 0.00004 -0.00006 0.00025 0.00019 2.16717 A35 2.00275 -0.00002 0.00000 -0.00002 -0.00002 2.00273 A36 2.11345 -0.00002 0.00005 -0.00023 -0.00018 2.11327 A37 2.16699 0.00003 -0.00005 0.00025 0.00020 2.16718 A38 1.91204 0.00000 0.00013 -0.00015 -0.00002 1.91202 A39 1.90161 -0.00001 -0.00012 0.00020 0.00008 1.90168 A40 1.90770 0.00000 0.00004 0.00000 0.00004 1.90774 A41 1.88214 0.00000 -0.00004 0.00014 0.00010 1.88224 A42 1.93231 0.00000 -0.00004 -0.00007 -0.00011 1.93220 A43 1.92765 0.00000 0.00003 -0.00011 -0.00007 1.92757 A44 1.90771 0.00000 0.00002 0.00001 0.00003 1.90774 A45 1.90158 -0.00001 -0.00010 0.00019 0.00009 1.90166 A46 1.91206 0.00000 0.00012 -0.00016 -0.00003 1.91203 A47 1.92763 0.00000 0.00004 -0.00010 -0.00006 1.92757 A48 1.93232 0.00000 -0.00004 -0.00008 -0.00012 1.93221 A49 1.88214 0.00000 -0.00005 0.00014 0.00010 1.88224 D1 0.02560 -0.00001 0.00000 0.00011 0.00011 0.02571 D2 -2.08716 -0.00002 -0.00019 0.00005 -0.00014 -2.08730 D3 2.08598 0.00002 0.00008 0.00044 0.00052 2.08650 D4 -3.10184 0.00001 0.00012 0.00020 0.00031 -3.10153 D5 1.06858 -0.00001 -0.00007 0.00014 0.00007 1.06865 D6 -1.04146 0.00004 0.00019 0.00053 0.00072 -1.04074 D7 -0.04484 0.00001 -0.00006 -0.00014 -0.00020 -0.04504 D8 3.08371 0.00000 -0.00017 -0.00022 -0.00039 3.08332 D9 0.00007 0.00000 0.00005 -0.00004 0.00001 0.00008 D10 -2.06560 0.00000 -0.00016 0.00024 0.00008 -2.06552 D11 2.06587 0.00003 0.00011 0.00048 0.00059 2.06645 D12 2.06581 0.00000 0.00021 -0.00031 -0.00011 2.06571 D13 0.00015 0.00000 0.00000 -0.00004 -0.00004 0.00011 D14 -2.15158 0.00002 0.00027 0.00020 0.00047 -2.15111 D15 -2.06570 -0.00002 -0.00004 -0.00054 -0.00059 -2.06629 D16 2.15181 -0.00003 -0.00025 -0.00026 -0.00052 2.15129 D17 0.00009 0.00000 0.00002 -0.00003 -0.00001 0.00008 D18 -1.05598 0.00000 -0.00004 -0.00024 -0.00029 -1.05626 D19 1.08893 -0.00002 -0.00003 -0.00035 -0.00038 1.08855 D20 -3.07865 -0.00003 -0.00007 -0.00031 -0.00038 -3.07904 D21 0.94764 0.00002 0.00003 0.00006 0.00009 0.94773 D22 3.09255 0.00000 0.00004 -0.00004 0.00000 3.09254 D23 -1.07504 -0.00001 0.00000 -0.00001 0.00000 -1.07504 D24 3.12878 0.00003 0.00001 0.00014 0.00014 3.12892 D25 -1.00950 0.00001 0.00002 0.00003 0.00005 -1.00945 D26 1.10610 0.00000 -0.00002 0.00007 0.00005 1.10615 D27 -0.02572 0.00000 -0.00008 -0.00005 -0.00013 -0.02585 D28 3.10152 0.00000 0.00019 -0.00024 -0.00005 3.10147 D29 2.08699 0.00002 0.00013 0.00001 0.00014 2.08713 D30 -1.06896 0.00002 0.00040 -0.00018 0.00022 -1.06874 D31 -2.08613 -0.00003 -0.00014 -0.00036 -0.00050 -2.08664 D32 1.04111 -0.00003 0.00013 -0.00056 -0.00042 1.04068 D33 -0.94776 -0.00002 -0.00006 -0.00003 -0.00008 -0.94784 D34 -3.09263 0.00000 -0.00006 0.00007 0.00001 -3.09262 D35 1.07493 0.00001 -0.00003 0.00004 0.00001 1.07495 D36 1.05586 0.00000 0.00001 0.00027 0.00028 1.05614 D37 -1.08902 0.00002 0.00001 0.00037 0.00038 -1.08864 D38 3.07855 0.00003 0.00004 0.00034 0.00038 3.07893 D39 -3.12892 -0.00002 -0.00002 -0.00009 -0.00011 -3.12903 D40 1.00939 -0.00001 -0.00003 0.00001 -0.00002 1.00937 D41 -1.10623 0.00000 0.00001 -0.00002 -0.00002 -1.10625 D42 0.04489 -0.00001 0.00009 0.00012 0.00021 0.04509 D43 -3.08347 0.00000 -0.00016 0.00030 0.00013 -3.08334 D44 0.99942 0.00000 0.00004 -0.00002 0.00002 0.99944 D45 -2.14341 -0.00002 0.00007 -0.00067 -0.00060 -2.14402 D46 3.11442 0.00001 0.00016 0.00005 0.00021 3.11462 D47 -0.02842 -0.00001 0.00019 -0.00061 -0.00042 -0.02884 D48 -1.00876 0.00002 0.00012 0.00013 0.00025 -1.00851 D49 2.13159 0.00000 0.00015 -0.00053 -0.00038 2.13122 D50 1.05111 0.00000 0.00006 -0.00012 -0.00007 1.05105 D51 3.10632 0.00001 0.00001 0.00007 0.00008 3.10640 D52 -1.06898 0.00000 0.00000 0.00007 0.00006 -1.06892 D53 3.07143 -0.00001 -0.00005 -0.00026 -0.00031 3.07112 D54 -1.15655 -0.00001 -0.00010 -0.00006 -0.00016 -1.15671 D55 0.95134 -0.00001 -0.00011 -0.00007 -0.00018 0.95116 D56 -1.04294 0.00000 -0.00006 -0.00025 -0.00031 -1.04325 D57 1.01226 0.00000 -0.00011 -0.00005 -0.00016 1.01210 D58 3.12016 0.00000 -0.00012 -0.00006 -0.00018 3.11997 D59 -0.99944 0.00000 -0.00003 0.00002 -0.00001 -0.99945 D60 2.14341 0.00003 -0.00007 0.00071 0.00063 2.14404 D61 -3.11444 -0.00001 -0.00016 -0.00004 -0.00020 -3.11464 D62 0.02840 0.00001 -0.00021 0.00065 0.00044 0.02884 D63 1.00874 -0.00002 -0.00011 -0.00014 -0.00025 1.00850 D64 -2.13159 0.00000 -0.00015 0.00054 0.00039 -2.13120 D65 1.06892 0.00000 -0.00003 -0.00002 -0.00005 1.06886 D66 -3.10641 -0.00001 -0.00003 -0.00003 -0.00005 -3.10646 D67 -1.05120 0.00000 -0.00007 0.00017 0.00009 -1.05111 D68 -0.95144 0.00001 0.00007 0.00013 0.00021 -0.95123 D69 1.15642 0.00001 0.00007 0.00013 0.00020 1.15662 D70 -3.07156 0.00001 0.00003 0.00032 0.00035 -3.07121 D71 -3.12025 0.00000 0.00010 0.00011 0.00021 -3.12005 D72 -1.01239 0.00000 0.00010 0.00011 0.00020 -1.01219 D73 1.04281 0.00000 0.00005 0.00030 0.00035 1.04316 D74 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D75 -3.14029 0.00002 -0.00003 0.00068 0.00064 -3.13964 D76 3.14031 -0.00002 0.00005 -0.00071 -0.00067 3.13965 D77 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 D78 0.00007 0.00000 0.00002 -0.00004 -0.00002 0.00005 D79 -2.09184 0.00001 0.00011 -0.00022 -0.00011 -2.09194 D80 2.10789 0.00000 0.00017 -0.00028 -0.00011 2.10777 D81 -2.10771 0.00000 -0.00014 0.00020 0.00006 -2.10766 D82 2.08357 0.00000 -0.00005 0.00002 -0.00003 2.08354 D83 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00007 D84 2.09201 -0.00001 -0.00008 0.00014 0.00006 2.09207 D85 0.00011 0.00000 0.00001 -0.00004 -0.00003 0.00007 D86 -2.08335 0.00000 0.00006 -0.00010 -0.00004 -2.08339 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001686 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-2.740928D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5175 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3817 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5353 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0818 -DE/DX = 0.0 ! ! R6 R(2,11) 1.5504 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5175 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0818 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5504 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3817 -DE/DX = 0.0 ! ! R11 R(4,9) 1.1894 -DE/DX = 0.0 ! ! R12 R(10,13) 1.5143 -DE/DX = 0.0 ! ! R13 R(10,14) 1.0798 -DE/DX = 0.0 ! ! R14 R(10,18) 1.5521 -DE/DX = 0.0 ! ! R15 R(11,12) 1.5143 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0798 -DE/DX = 0.0 ! ! R17 R(11,21) 1.5521 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3195 -DE/DX = 0.0001 ! ! R19 R(12,16) 1.071 -DE/DX = 0.0 ! ! R20 R(13,17) 1.071 -DE/DX = 0.0 ! ! R21 R(18,19) 1.084 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0816 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5611 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0816 -DE/DX = 0.0 ! ! R25 R(21,23) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.9572 -DE/DX = 0.0 ! ! A2 A(2,1,8) 128.7838 -DE/DX = 0.0 ! ! A3 A(5,1,8) 122.254 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.6221 -DE/DX = 0.0 ! ! A5 A(1,2,6) 108.9481 -DE/DX = 0.0 ! ! A6 A(1,2,11) 110.2867 -DE/DX = 0.0 ! ! A7 A(3,2,6) 112.9604 -DE/DX = 0.0 ! ! A8 A(3,2,11) 109.8331 -DE/DX = 0.0 ! ! A9 A(6,2,11) 110.057 -DE/DX = 0.0 ! ! A10 A(2,3,4) 104.6211 -DE/DX = 0.0 ! ! A11 A(2,3,7) 112.9595 -DE/DX = 0.0 ! ! A12 A(2,3,10) 109.8345 -DE/DX = 0.0 ! ! A13 A(4,3,7) 108.9455 -DE/DX = 0.0 ! ! A14 A(4,3,10) 110.2874 -DE/DX = 0.0 ! ! A15 A(7,3,10) 110.0592 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.9579 -DE/DX = 0.0 ! ! A17 A(3,4,9) 128.7831 -DE/DX = 0.0 ! ! A18 A(5,4,9) 122.2539 -DE/DX = 0.0 ! ! A19 A(1,5,4) 112.7793 -DE/DX = 0.0 ! ! A20 A(3,10,13) 107.8334 -DE/DX = 0.0 ! ! A21 A(3,10,14) 109.7524 -DE/DX = 0.0 ! ! A22 A(3,10,18) 106.773 -DE/DX = 0.0 ! ! A23 A(13,10,14) 112.5228 -DE/DX = 0.0 ! ! A24 A(13,10,18) 108.0366 -DE/DX = 0.0 ! ! A25 A(14,10,18) 111.6845 -DE/DX = 0.0 ! ! A26 A(2,11,12) 107.836 -DE/DX = 0.0 ! ! A27 A(2,11,15) 109.751 -DE/DX = 0.0 ! ! A28 A(2,11,21) 106.7727 -DE/DX = 0.0 ! ! A29 A(12,11,15) 112.5237 -DE/DX = 0.0 ! ! A30 A(12,11,21) 108.0351 -DE/DX = 0.0 ! ! A31 A(15,11,21) 111.6842 -DE/DX = 0.0 ! ! A32 A(11,12,13) 114.749 -DE/DX = 0.0 ! ! A33 A(11,12,16) 121.0921 -DE/DX = 0.0 ! ! A34 A(13,12,16) 124.1588 -DE/DX = 0.0 ! ! A35 A(10,13,12) 114.7489 -DE/DX = 0.0 ! ! A36 A(10,13,17) 121.0918 -DE/DX = 0.0 ! ! A37 A(12,13,17) 124.1592 -DE/DX = 0.0 ! ! A38 A(10,18,19) 109.5519 -DE/DX = 0.0 ! ! A39 A(10,18,20) 108.954 -DE/DX = 0.0 ! ! A40 A(10,18,21) 109.3034 -DE/DX = 0.0 ! ! A41 A(19,18,20) 107.8387 -DE/DX = 0.0 ! ! A42 A(19,18,21) 110.7134 -DE/DX = 0.0 ! ! A43 A(20,18,21) 110.446 -DE/DX = 0.0 ! ! A44 A(11,21,18) 109.3037 -DE/DX = 0.0 ! ! A45 A(11,21,22) 108.9524 -DE/DX = 0.0 ! ! A46 A(11,21,23) 109.5532 -DE/DX = 0.0 ! ! A47 A(18,21,22) 110.4452 -DE/DX = 0.0 ! ! A48 A(18,21,23) 110.714 -DE/DX = 0.0 ! ! A49 A(22,21,23) 107.8389 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 1.4666 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -119.5855 -DE/DX = 0.0 ! ! D3 D(5,1,2,11) 119.518 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -177.7226 -DE/DX = 0.0 ! ! D5 D(8,1,2,6) 61.2253 -DE/DX = 0.0 ! ! D6 D(8,1,2,11) -59.6711 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -2.569 -DE/DX = 0.0 ! ! D8 D(8,1,5,4) 176.6836 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0042 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) -118.35 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) 118.3654 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 118.3624 -DE/DX = 0.0 ! ! D13 D(6,2,3,7) 0.0083 -DE/DX = 0.0 ! ! D14 D(6,2,3,10) -123.2763 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) -118.3562 -DE/DX = 0.0 ! ! D16 D(11,2,3,7) 123.2897 -DE/DX = 0.0 ! ! D17 D(11,2,3,10) 0.005 -DE/DX = 0.0 ! ! D18 D(1,2,11,12) -60.5029 -DE/DX = 0.0 ! ! D19 D(1,2,11,15) 62.3912 -DE/DX = 0.0 ! ! D20 D(1,2,11,21) -176.3939 -DE/DX = 0.0 ! ! D21 D(3,2,11,12) 54.2957 -DE/DX = 0.0 ! ! D22 D(3,2,11,15) 177.1899 -DE/DX = 0.0 ! ! D23 D(3,2,11,21) -61.5952 -DE/DX = 0.0 ! ! D24 D(6,2,11,12) 179.2657 -DE/DX = 0.0 ! ! D25 D(6,2,11,15) -57.8402 -DE/DX = 0.0 ! ! D26 D(6,2,11,21) 63.3747 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) -1.4737 -DE/DX = 0.0 ! ! D28 D(2,3,4,9) 177.7039 -DE/DX = 0.0 ! ! D29 D(7,3,4,5) 119.5755 -DE/DX = 0.0 ! ! D30 D(7,3,4,9) -61.2469 -DE/DX = 0.0 ! ! D31 D(10,3,4,5) -119.5266 -DE/DX = 0.0 ! ! D32 D(10,3,4,9) 59.651 -DE/DX = 0.0 ! ! D33 D(2,3,10,13) -54.3024 -DE/DX = 0.0 ! ! D34 D(2,3,10,14) -177.1947 -DE/DX = 0.0 ! ! D35 D(2,3,10,18) 61.5891 -DE/DX = 0.0 ! ! D36 D(4,3,10,13) 60.4962 -DE/DX = 0.0 ! ! D37 D(4,3,10,14) -62.3961 -DE/DX = 0.0 ! ! D38 D(4,3,10,18) 176.3876 -DE/DX = 0.0 ! ! D39 D(7,3,10,13) -179.2738 -DE/DX = 0.0 ! ! D40 D(7,3,10,14) 57.8339 -DE/DX = 0.0 ! ! D41 D(7,3,10,18) -63.3823 -DE/DX = 0.0 ! ! D42 D(3,4,5,1) 2.5718 -DE/DX = 0.0 ! ! D43 D(9,4,5,1) -176.6701 -DE/DX = 0.0 ! ! D44 D(3,10,13,12) 57.2626 -DE/DX = 0.0 ! ! D45 D(3,10,13,17) -122.8086 -DE/DX = 0.0 ! ! D46 D(14,10,13,12) 178.4429 -DE/DX = 0.0 ! ! D47 D(14,10,13,17) -1.6282 -DE/DX = 0.0 ! ! D48 D(18,10,13,12) -57.7975 -DE/DX = 0.0 ! ! D49 D(18,10,13,17) 122.1313 -DE/DX = 0.0 ! ! D50 D(3,10,18,19) 60.2243 -DE/DX = 0.0 ! ! D51 D(3,10,18,20) 177.9788 -DE/DX = 0.0 ! ! D52 D(3,10,18,21) -61.2479 -DE/DX = 0.0 ! ! D53 D(13,10,18,19) 175.9799 -DE/DX = 0.0 ! ! D54 D(13,10,18,20) -66.2656 -DE/DX = 0.0 ! ! D55 D(13,10,18,21) 54.5077 -DE/DX = 0.0 ! ! D56 D(14,10,18,19) -59.756 -DE/DX = 0.0 ! ! D57 D(14,10,18,20) 57.9984 -DE/DX = 0.0 ! ! D58 D(14,10,18,21) 178.7717 -DE/DX = 0.0 ! ! D59 D(2,11,12,13) -57.2636 -DE/DX = 0.0 ! ! D60 D(2,11,12,16) 122.8083 -DE/DX = 0.0 ! ! D61 D(15,11,12,13) -178.4445 -DE/DX = 0.0 ! ! D62 D(15,11,12,16) 1.6274 -DE/DX = 0.0 ! ! D63 D(21,11,12,13) 57.7968 -DE/DX = 0.0 ! ! D64 D(21,11,12,16) -122.1313 -DE/DX = 0.0 ! ! D65 D(2,11,21,18) 61.2444 -DE/DX = 0.0 ! ! D66 D(2,11,21,22) -177.9841 -DE/DX = 0.0 ! ! D67 D(2,11,21,23) -60.2295 -DE/DX = 0.0 ! ! D68 D(12,11,21,18) -54.5134 -DE/DX = 0.0 ! ! D69 D(12,11,21,22) 66.2581 -DE/DX = 0.0 ! ! D70 D(12,11,21,23) -175.9873 -DE/DX = 0.0 ! ! D71 D(15,11,21,18) -178.7774 -DE/DX = 0.0 ! ! D72 D(15,11,21,22) -58.0059 -DE/DX = 0.0 ! ! D73 D(15,11,21,23) 59.7487 -DE/DX = 0.0 ! ! D74 D(11,12,13,10) 0.0012 -DE/DX = 0.0 ! ! D75 D(11,12,13,17) -179.9251 -DE/DX = 0.0 ! ! D76 D(16,12,13,10) 179.9268 -DE/DX = 0.0 ! ! D77 D(16,12,13,17) 0.0004 -DE/DX = 0.0 ! ! D78 D(10,18,21,11) 0.0039 -DE/DX = 0.0 ! ! D79 D(10,18,21,22) -119.8534 -DE/DX = 0.0 ! ! D80 D(10,18,21,23) 120.7729 -DE/DX = 0.0 ! ! D81 D(19,18,21,11) -120.763 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 119.3797 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) 0.006 -DE/DX = 0.0 ! ! D84 D(20,18,21,11) 119.8635 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 0.0062 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) -119.3674 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.739882 1.127282 -2.089804 2 6 0 0.345058 0.749085 -1.626983 3 6 0 0.342519 -0.786177 -1.618420 4 6 0 1.736115 -1.174099 -2.076869 5 8 0 2.452997 -0.026107 -2.354874 6 1 0 -0.378484 1.168452 -2.313156 7 1 0 -0.382327 -1.210763 -2.299998 8 8 0 2.215646 2.210276 -2.213666 9 8 0 2.208402 -2.259957 -2.188316 10 6 0 0.086410 -1.303783 -0.179631 11 6 0 0.090815 1.283513 -0.194030 12 6 0 1.116006 0.652942 0.724847 13 6 0 1.113752 -0.666507 0.732204 14 1 0 0.133793 -2.382417 -0.166027 15 1 0 0.141852 2.362066 -0.192445 16 1 0 1.777638 1.256440 1.312236 17 1 0 1.773323 -1.265679 1.326301 18 6 0 -1.315407 -0.785966 0.239777 19 1 0 -2.063887 -1.171883 -0.442860 20 1 0 -1.545856 -1.157938 1.228908 21 6 0 -1.312734 0.775158 0.231147 22 1 0 -1.541784 1.158814 1.216129 23 1 0 -2.059971 1.156076 -0.455648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517488 0.000000 3 C 2.415813 1.535288 0.000000 4 C 2.301420 2.415796 1.517488 0.000000 5 O 1.381702 2.360964 2.360973 1.381700 0.000000 6 H 2.130506 1.081765 2.196151 3.164633 3.073434 7 H 3.164554 2.196143 1.081768 2.130475 3.073351 8 O 1.189357 2.445072 3.583526 3.420915 2.253371 9 O 3.420907 3.583501 2.445062 1.189354 2.253366 10 C 3.506109 2.525072 1.550362 2.517510 3.459028 11 C 2.517496 1.550357 2.525047 3.505988 3.458938 12 C 2.921725 2.476833 2.856614 3.401797 3.425395 13 C 3.401976 2.856667 2.476803 2.921622 3.425454 14 H 4.312589 3.461983 2.168178 2.771062 3.965093 15 H 2.770986 2.168156 3.461952 4.312446 3.964954 16 H 3.404700 3.308882 3.849753 4.170765 3.943188 17 H 4.170989 3.849817 3.308852 3.404605 3.943291 18 C 4.292115 2.932288 2.490304 3.850881 4.637938 19 H 4.739962 3.300800 2.705827 4.136424 5.036948 20 H 5.199245 3.920255 3.436778 4.658300 5.487746 21 C 3.850879 2.490302 2.932325 4.292088 4.637916 22 H 4.658273 3.436762 3.920236 5.199128 5.487656 23 H 4.136445 2.705889 3.300961 4.740078 5.037013 6 7 8 9 10 6 H 0.000000 7 H 2.379255 0.000000 8 O 2.797286 4.296560 0.000000 9 O 4.296691 2.797348 4.470311 0.000000 10 C 3.298485 2.173551 4.584709 3.074400 0.000000 11 C 2.173517 3.298542 3.074529 4.584488 2.587339 12 C 3.424720 3.855915 3.502764 4.262021 2.388915 13 C 3.855912 3.424721 4.262417 3.502396 1.514264 14 H 4.181060 2.488571 5.442405 2.899767 1.079761 15 H 2.488550 4.181107 2.899827 5.442171 3.666290 16 H 4.219013 4.878603 3.678810 4.980409 3.411840 17 H 4.878618 4.218990 4.980891 3.678371 2.261627 18 C 3.348886 2.738895 5.240724 4.526092 1.552137 19 H 3.437406 2.505617 5.734907 4.741621 2.170361 20 H 4.395573 3.716149 6.111062 5.194836 2.160913 21 C 2.738792 3.349065 4.526162 5.240622 2.539357 22 H 3.716074 4.395723 5.194935 6.110821 3.265508 23 H 2.505571 3.437739 4.741611 5.735018 3.276285 11 12 13 14 15 11 C 0.000000 12 C 1.514255 0.000000 13 C 2.388908 1.319471 0.000000 14 H 3.666289 3.312371 2.170596 0.000000 15 H 1.079762 2.170600 3.312373 4.744564 0.000000 16 H 2.261623 1.070978 2.115397 4.257789 2.482392 17 H 3.411834 2.115400 1.070977 2.482379 4.257795 18 C 2.539368 2.866621 2.481445 2.193972 3.495787 19 H 3.276222 3.847758 3.425430 2.524248 4.173343 20 H 3.265597 3.258661 2.749861 2.503281 4.154399 21 C 1.552144 2.481421 2.866581 3.495779 2.193976 22 H 2.160897 2.749747 3.258504 4.154303 2.503303 23 H 2.170384 3.425426 3.847768 4.173418 2.524225 16 17 18 19 20 16 H 0.000000 17 H 2.522161 0.000000 18 C 3.858564 3.309216 0.000000 19 H 4.871799 4.226453 1.084043 0.000000 20 H 4.108744 3.322355 1.081596 1.750245 0.000000 21 C 3.309197 3.858513 1.561149 2.193054 2.187860 22 H 3.322247 4.108556 2.187848 2.908090 2.316791 23 H 4.226432 4.871794 2.193062 2.327998 2.908041 21 22 23 21 C 0.000000 22 H 1.081593 0.000000 23 H 1.084043 1.750246 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 1.457695 1.150653 -0.191575 2 6 0 0.118534 0.767701 -0.793874 3 6 0 0.118443 -0.767587 -0.793996 4 6 0 1.457521 -1.150767 -0.191658 5 8 0 2.168209 -0.000123 0.091242 6 1 0 0.046602 1.189775 -1.787301 7 1 0 0.046604 -1.189480 -1.787509 8 8 0 1.886800 2.235063 0.041866 9 8 0 1.886362 -2.235248 0.041921 10 6 0 -1.039859 -1.293633 0.092138 11 6 0 -1.039634 1.293706 0.092451 12 6 0 -0.901481 0.659600 1.460585 13 6 0 -0.901610 -0.659871 1.460431 14 1 0 -1.008801 -2.372252 0.130864 15 1 0 -1.008393 2.372312 0.131416 16 1 0 -0.813496 1.260831 2.342500 17 1 0 -0.813750 -1.261330 2.342202 18 6 0 -2.359262 -0.780354 -0.544139 19 1 0 -2.448000 -1.163610 -1.554282 20 1 0 -3.195579 -1.158213 0.028266 21 6 0 -2.359155 0.780796 -0.543897 22 1 0 -3.195360 1.158578 0.028717 23 1 0 -2.447947 1.164388 -1.553908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929590 0.9166401 0.6755551 ********************************************************************** 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) (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) (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) (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 -- -20.53436 -20.47667 -20.47620 -11.35542 -11.35445 Alpha occ. eigenvalues -- -11.22290 -11.22248 -11.21092 -11.20975 -11.19123 Alpha occ. eigenvalues -- -11.19104 -11.19057 -11.19048 -1.51391 -1.44597 Alpha occ. eigenvalues -- -1.39475 -1.21178 -1.08592 -1.06774 -1.04144 Alpha occ. eigenvalues -- -0.94047 -0.87392 -0.86195 -0.83571 -0.78849 Alpha occ. eigenvalues -- -0.74389 -0.71289 -0.69447 -0.68501 -0.66062 Alpha occ. eigenvalues -- -0.64512 -0.62104 -0.61782 -0.60905 -0.58569 Alpha occ. eigenvalues -- -0.58445 -0.56732 -0.55534 -0.53428 -0.52829 Alpha occ. eigenvalues -- -0.48636 -0.47963 -0.46488 -0.45222 -0.44985 Alpha occ. eigenvalues -- -0.42719 -0.38033 Alpha virt. eigenvalues -- 0.14422 0.16294 0.16640 0.23061 0.26114 Alpha virt. eigenvalues -- 0.28240 0.30150 0.30158 0.32379 0.33127 Alpha virt. eigenvalues -- 0.33720 0.34267 0.36001 0.36621 0.37505 Alpha virt. eigenvalues -- 0.38159 0.39943 0.39975 0.41318 0.45958 Alpha virt. eigenvalues -- 0.47801 0.48253 0.53526 0.58577 0.59743 Alpha virt. eigenvalues -- 0.62568 0.67108 0.68078 0.85509 0.86718 Alpha virt. eigenvalues -- 0.90722 0.93103 0.95443 0.96587 0.98793 Alpha virt. eigenvalues -- 0.98978 0.99163 1.01800 1.02647 1.03945 Alpha virt. eigenvalues -- 1.04776 1.07881 1.08222 1.09609 1.11175 Alpha virt. eigenvalues -- 1.14947 1.15266 1.19386 1.20312 1.22391 Alpha virt. eigenvalues -- 1.26044 1.28380 1.29796 1.30778 1.31118 Alpha virt. eigenvalues -- 1.31842 1.33707 1.35787 1.36400 1.37971 Alpha virt. eigenvalues -- 1.39500 1.41786 1.46176 1.48687 1.54641 Alpha virt. eigenvalues -- 1.59690 1.66477 1.69447 1.77114 1.78853 Alpha virt. eigenvalues -- 1.82654 1.89585 1.90448 1.90636 1.96444 Alpha virt. eigenvalues -- 1.96617 2.03463 2.03679 2.11690 2.17318 Alpha virt. eigenvalues -- 2.20661 2.25668 2.47833 2.58875 2.76503 Alpha virt. eigenvalues -- 2.90466 3.37070 3.54510 3.68821 3.89457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.420064 0.094212 -0.056126 -0.080727 0.185888 -0.030564 2 C 0.094212 6.229466 0.037308 -0.056133 -0.100408 0.390198 3 C -0.056126 0.037308 6.229473 0.094204 -0.100411 -0.031874 4 C -0.080727 -0.056133 0.094204 4.420074 0.185893 0.002620 5 O 0.185888 -0.100408 -0.100411 0.185893 8.627245 0.001238 6 H -0.030564 0.390198 -0.031874 0.002620 0.001238 0.403307 7 H 0.002620 -0.031874 0.390192 -0.030566 0.001238 -0.000899 8 O 0.575366 -0.085492 0.002404 -0.001247 -0.046869 -0.000213 9 O -0.001247 0.002404 -0.085498 0.575367 -0.046870 -0.000006 10 C 0.005966 -0.047698 0.191309 -0.061507 0.001321 0.001924 11 C -0.061511 0.191300 -0.047703 0.005968 0.001320 -0.025730 12 C -0.005534 -0.117047 0.008787 0.003018 -0.000015 0.003830 13 C 0.003018 0.008790 -0.117051 -0.005539 -0.000016 -0.000171 14 H -0.000095 0.003216 -0.041810 0.000253 0.000046 -0.000033 15 H 0.000253 -0.041816 0.003217 -0.000095 0.000046 -0.001300 16 H 0.000047 0.001274 -0.000091 0.000019 0.000001 -0.000013 17 H 0.000019 -0.000091 0.001274 0.000047 0.000001 0.000002 18 C -0.000413 0.001115 -0.106296 0.003859 -0.000036 0.000355 19 H 0.000003 0.000705 -0.001029 -0.000014 0.000000 -0.000179 20 H 0.000004 -0.000128 0.004120 -0.000060 0.000000 0.000000 21 C 0.003858 -0.106297 0.001118 -0.000413 -0.000036 -0.002197 22 H -0.000060 0.004120 -0.000128 0.000004 0.000000 0.000031 23 H -0.000014 -0.001028 0.000704 0.000003 0.000000 0.001780 7 8 9 10 11 12 1 C 0.002620 0.575366 -0.001247 0.005966 -0.061511 -0.005534 2 C -0.031874 -0.085492 0.002404 -0.047698 0.191300 -0.117047 3 C 0.390192 0.002404 -0.085498 0.191309 -0.047703 0.008787 4 C -0.030566 -0.001247 0.575367 -0.061507 0.005968 0.003018 5 O 0.001238 -0.046869 -0.046870 0.001321 0.001320 -0.000015 6 H -0.000899 -0.000213 -0.000006 0.001924 -0.025730 0.003830 7 H 0.403311 -0.000006 -0.000213 -0.025726 0.001924 -0.000170 8 O -0.000006 8.120741 -0.000002 -0.000018 0.002454 -0.000710 9 O -0.000213 -0.000002 8.120743 0.002456 -0.000018 0.000008 10 C -0.025726 -0.000018 0.002456 5.691099 -0.079024 -0.103238 11 C 0.001924 0.002454 -0.000018 -0.079024 5.691120 0.276771 12 C -0.000170 -0.000710 0.000008 -0.103238 0.276771 5.403877 13 C 0.003830 0.000008 -0.000710 0.276774 -0.103239 0.469360 14 H -0.001300 0.000000 0.002730 0.410216 -0.000365 0.002935 15 H -0.000033 0.002730 0.000000 -0.000365 0.410217 -0.031925 16 H 0.000002 -0.000034 0.000000 0.002691 -0.026074 0.403796 17 H -0.000013 0.000000 -0.000034 -0.026073 0.002691 -0.032865 18 C -0.002196 0.000000 0.000002 0.254182 -0.061076 0.009294 19 H 0.001780 0.000000 0.000000 -0.045588 0.003214 -0.000336 20 H 0.000031 0.000000 0.000000 -0.043009 0.002904 0.000931 21 C 0.000355 0.000002 0.000000 -0.061076 0.254195 -0.112561 22 H 0.000000 0.000000 0.000000 0.002904 -0.043013 -0.000965 23 H -0.000179 0.000000 0.000000 0.003214 -0.045585 0.004874 13 14 15 16 17 18 1 C 0.003018 -0.000095 0.000253 0.000047 0.000019 -0.000413 2 C 0.008790 0.003216 -0.041816 0.001274 -0.000091 0.001115 3 C -0.117051 -0.041810 0.003217 -0.000091 0.001274 -0.106296 4 C -0.005539 0.000253 -0.000095 0.000019 0.000047 0.003859 5 O -0.000016 0.000046 0.000046 0.000001 0.000001 -0.000036 6 H -0.000171 -0.000033 -0.001300 -0.000013 0.000002 0.000355 7 H 0.003830 -0.001300 -0.000033 0.000002 -0.000013 -0.002196 8 O 0.000008 0.000000 0.002730 -0.000034 0.000000 0.000000 9 O -0.000710 0.002730 0.000000 0.000000 -0.000034 0.000002 10 C 0.276774 0.410216 -0.000365 0.002691 -0.026073 0.254182 11 C -0.103239 -0.000365 0.410217 -0.026074 0.002691 -0.061076 12 C 0.469360 0.002935 -0.031925 0.403796 -0.032865 0.009294 13 C 5.403870 -0.031926 0.002935 -0.032865 0.403796 -0.112552 14 H -0.031926 0.425221 0.000005 -0.000033 -0.001772 -0.026203 15 H 0.002935 0.000005 0.425226 -0.001772 -0.000033 0.002471 16 H -0.032865 -0.000033 -0.001772 0.398631 -0.001271 0.000006 17 H 0.403796 -0.001772 -0.000033 -0.001271 0.398629 0.000801 18 C -0.112552 -0.026203 0.002471 0.000006 0.000801 5.460041 19 H 0.004874 -0.001660 -0.000042 0.000001 -0.000010 0.389909 20 H -0.000964 -0.001699 -0.000037 -0.000005 0.000094 0.396332 21 C 0.009290 0.002471 -0.026203 0.000801 0.000006 0.236829 22 H 0.000932 -0.000037 -0.001699 0.000094 -0.000005 -0.038561 23 H -0.000336 -0.000042 -0.001660 -0.000010 0.000001 -0.042023 19 20 21 22 23 1 C 0.000003 0.000004 0.003858 -0.000060 -0.000014 2 C 0.000705 -0.000128 -0.106297 0.004120 -0.001028 3 C -0.001029 0.004120 0.001118 -0.000128 0.000704 4 C -0.000014 -0.000060 -0.000413 0.000004 0.000003 5 O 0.000000 0.000000 -0.000036 0.000000 0.000000 6 H -0.000179 0.000000 -0.002197 0.000031 0.001780 7 H 0.001780 0.000031 0.000355 0.000000 -0.000179 8 O 0.000000 0.000000 0.000002 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.045588 -0.043009 -0.061076 0.002904 0.003214 11 C 0.003214 0.002904 0.254195 -0.043013 -0.045585 12 C -0.000336 0.000931 -0.112561 -0.000965 0.004874 13 C 0.004874 -0.000964 0.009290 0.000932 -0.000336 14 H -0.001660 -0.001699 0.002471 -0.000037 -0.000042 15 H -0.000042 -0.000037 -0.026203 -0.001699 -0.001660 16 H 0.000001 -0.000005 0.000801 0.000094 -0.000010 17 H -0.000010 0.000094 0.000006 -0.000005 0.000001 18 C 0.389909 0.396332 0.236829 -0.038561 -0.042023 19 H 0.496889 -0.022315 -0.042024 0.001840 -0.002757 20 H -0.022315 0.470124 -0.038559 -0.003990 0.001839 21 C -0.042024 -0.038559 5.460037 0.396331 0.389909 22 H 0.001840 -0.003990 0.396331 0.470128 -0.022314 23 H -0.002757 0.001839 0.389909 -0.022314 0.496883 Mulliken charges: 1 1 C 0.944973 2 C -0.376095 3 C -0.376091 4 C 0.944973 5 O -0.709575 6 H 0.287893 7 H 0.287891 8 O -0.569113 9 O -0.569111 10 C -0.350732 11 C -0.350738 12 C -0.182114 13 C -0.182108 14 H 0.259882 15 H 0.259882 16 H 0.254803 17 H 0.254806 18 C -0.365841 19 H 0.216740 20 H 0.234385 21 C -0.365836 22 H 0.234386 23 H 0.216740 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.944973 2 C -0.088201 3 C -0.088200 4 C 0.944973 5 O -0.709575 8 O -0.569113 9 O -0.569111 10 C -0.090850 11 C -0.090857 12 C 0.072689 13 C 0.072698 18 C 0.085284 21 C 0.085289 Electronic spatial extent (au): = 1835.2366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7453 Y= 0.0004 Z= -1.8754 Tot= 6.0437 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5775 YY= -85.9725 ZZ= -69.7771 XY= -0.0004 XZ= -2.8674 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4685 YY= -4.8635 ZZ= 11.3319 XY= -0.0004 XZ= -2.8674 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9913 YYY= 0.0035 ZZZ= 0.7949 XYY= -29.2505 XXY= -0.0061 XXZ= -7.9218 XZZ= 8.4497 YZZ= -0.0001 YYZ= -0.5406 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1268.4423 YYYY= -856.7969 ZZZZ= -320.4339 XXXY= -0.0128 XXXZ= -10.1709 YYYX= 0.0042 YYYZ= 0.0003 ZZZX= 1.3357 ZZZY= -0.0005 XXYY= -390.1617 XXZZ= -259.9333 YYZZ= -170.5366 XXYZ= 0.0014 YYXZ= -8.1090 ZZXY= 0.0007 N-N= 8.362308003532D+02 E-N=-3.089783443538D+03 KE= 6.046276826460D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RHF|3-21G|C10H10O3|SG2613|02-Nov-2 015|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||endo_ prod||0,1|C,1.739881833,1.1272817473,-2.0898035755|C,0.3450584978,0.74 90845963,-1.6269826181|C,0.3425187199,-0.7861773226,-1.6184202187|C,1. 7361147915,-1.1740989704,-2.0768692955|O,2.4529974619,-0.0261066155,-2 .354873588|H,-0.3784838341,1.1684521969,-2.3131558793|H,-0.3823266495, -1.210763243,-2.2999976196|O,2.2156464997,2.210276121,-2.2136660602|O, 2.2084020105,-2.2599571295,-2.1883157806|C,0.0864103814,-1.3037825405, -0.1796307464|C,0.0908154099,1.2835127298,-0.1940295139|C,1.1160055915 ,0.6529419579,0.7248466118|C,1.1137523352,-0.6665065191,0.7322035674|H ,0.1337930023,-2.3824174451,-0.1660270762|H,0.1418520926,2.3620663116, -0.1924447427|H,1.7776377763,1.2564398024,1.3122361415|H,1.7733227856, -1.265678583,1.3263008389|C,-1.3154067423,-0.7859657214,0.2397769685|H ,-2.0638868054,-1.1718833283,-0.4428602428|H,-1.5458563183,-1.15793802 6,1.2289075531|C,-1.3127340888,0.7751576331,0.23114725|H,-1.54178364,1 .1588140044,1.2161285694|H,-2.0599711709,1.1560763238,-0.4556480131||V ersion=EM64W-G09RevD.01|State=1-A|HF=-605.7213206|RMSD=4.865e-009|RMSF =5.086e-005|Dipole=-2.1649762,0.0090224,0.9831204|Quadrupole=-0.892163 4,-3.6157178,4.5078812,0.03174,6.4061505,0.0360473|PG=C01 [X(C10H10O3) ]||@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 3 minutes 29.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 02 12:51:36 2015.